Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_water.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-111868.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= 111870. 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 8-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=water) ---------------------------------------------------------------------- 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=1,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75134407 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09082 -24.81172 -24.80128 -19.23151 -14.49552 Alpha occ. eigenvalues -- -14.42739 -14.42461 -14.41025 -14.39643 -10.33283 Alpha occ. eigenvalues -- -10.32874 -10.32521 -10.32423 -10.30329 -10.29473 Alpha occ. eigenvalues -- -10.29080 -10.29035 -10.28653 -10.28396 -10.28243 Alpha occ. eigenvalues -- -10.27735 -10.27042 -10.27036 -10.26819 -10.26775 Alpha occ. eigenvalues -- -10.26084 -10.25981 -10.25823 -10.25746 -10.25442 Alpha occ. eigenvalues -- -10.23180 -8.05936 -5.99632 -5.99266 -5.99006 Alpha occ. eigenvalues -- -1.26737 -1.26258 -1.11959 -1.07406 -1.01761 Alpha occ. eigenvalues -- -0.94447 -0.93982 -0.91057 -0.90804 -0.87529 Alpha occ. eigenvalues -- -0.85505 -0.84183 -0.82870 -0.80436 -0.79360 Alpha occ. eigenvalues -- -0.78328 -0.76690 -0.75775 -0.69943 -0.68529 Alpha occ. eigenvalues -- -0.66849 -0.65618 -0.65092 -0.64955 -0.62829 Alpha occ. eigenvalues -- -0.61701 -0.61394 -0.58365 -0.58153 -0.56426 Alpha occ. eigenvalues -- -0.55883 -0.55677 -0.54216 -0.53547 -0.52058 Alpha occ. eigenvalues -- -0.51047 -0.49936 -0.49734 -0.48948 -0.48518 Alpha occ. eigenvalues -- -0.48002 -0.47670 -0.46610 -0.46113 -0.45950 Alpha occ. eigenvalues -- -0.45243 -0.45000 -0.44873 -0.44169 -0.44029 Alpha occ. eigenvalues -- -0.43278 -0.42463 -0.42101 -0.41461 -0.40024 Alpha occ. eigenvalues -- -0.39860 -0.39455 -0.39382 -0.38558 -0.38164 Alpha occ. eigenvalues -- -0.37709 -0.37342 -0.36989 -0.36056 -0.35589 Alpha occ. eigenvalues -- -0.35181 -0.34947 -0.31727 -0.31665 -0.30592 Alpha occ. eigenvalues -- -0.30100 -0.29998 -0.29823 -0.28604 -0.27964 Alpha occ. eigenvalues -- -0.27410 -0.25585 -0.24561 Alpha virt. eigenvalues -- -0.06481 -0.03267 -0.01994 -0.01437 0.00017 Alpha virt. eigenvalues -- 0.01175 0.01604 0.03422 0.03565 0.05720 Alpha virt. eigenvalues -- 0.08519 0.09237 0.10431 0.10718 0.11118 Alpha virt. eigenvalues -- 0.12459 0.13102 0.13894 0.14017 0.14740 Alpha virt. eigenvalues -- 0.15573 0.15652 0.16039 0.16440 0.17393 Alpha virt. eigenvalues -- 0.17533 0.17771 0.18237 0.18520 0.18726 Alpha virt. eigenvalues -- 0.19041 0.20018 0.20329 0.21024 0.21840 Alpha virt. eigenvalues -- 0.22842 0.23264 0.23675 0.24197 0.25230 Alpha virt. eigenvalues -- 0.25455 0.26291 0.27055 0.27384 0.28479 Alpha virt. eigenvalues -- 0.29163 0.30485 0.30754 0.31311 0.32183 Alpha virt. eigenvalues -- 0.33201 0.33662 0.34514 0.35429 0.37051 Alpha virt. eigenvalues -- 0.37682 0.39394 0.39733 0.40428 0.40945 Alpha virt. eigenvalues -- 0.43889 0.44266 0.45306 0.47419 0.48505 Alpha virt. eigenvalues -- 0.49415 0.50060 0.50778 0.51292 0.51994 Alpha virt. eigenvalues -- 0.52422 0.53522 0.53891 0.54076 0.54609 Alpha virt. eigenvalues -- 0.54691 0.55478 0.55865 0.56473 0.56989 Alpha virt. eigenvalues -- 0.57413 0.57936 0.58270 0.58884 0.59026 Alpha virt. eigenvalues -- 0.59355 0.59553 0.59875 0.60513 0.60564 Alpha virt. eigenvalues -- 0.60834 0.61577 0.61840 0.62667 0.63141 Alpha virt. eigenvalues -- 0.64238 0.64506 0.65719 0.66092 0.66297 Alpha virt. eigenvalues -- 0.66553 0.67039 0.67494 0.68470 0.69425 Alpha virt. eigenvalues -- 0.70727 0.70968 0.71559 0.72634 0.73232 Alpha virt. eigenvalues -- 0.73368 0.74616 0.75064 0.75980 0.77346 Alpha virt. eigenvalues -- 0.77717 0.78352 0.78856 0.79293 0.79592 Alpha virt. eigenvalues -- 0.80166 0.80484 0.80594 0.81240 0.82248 Alpha virt. eigenvalues -- 0.82788 0.82996 0.83253 0.83690 0.84682 Alpha virt. eigenvalues -- 0.84849 0.85119 0.85715 0.86347 0.87039 Alpha virt. eigenvalues -- 0.87622 0.87900 0.88624 0.88944 0.89298 Alpha virt. eigenvalues -- 0.89959 0.90179 0.91001 0.91576 0.92514 Alpha virt. eigenvalues -- 0.93305 0.93403 0.94517 0.94949 0.95332 Alpha virt. eigenvalues -- 0.96274 0.97148 0.97364 0.98663 0.99453 Alpha virt. eigenvalues -- 1.00762 1.01445 1.02636 1.02827 1.03030 Alpha virt. eigenvalues -- 1.04245 1.05788 1.07727 1.09231 1.10757 Alpha virt. eigenvalues -- 1.11438 1.11599 1.12165 1.12705 1.13799 Alpha virt. eigenvalues -- 1.14608 1.15660 1.17254 1.17876 1.18655 Alpha virt. eigenvalues -- 1.19458 1.20567 1.21199 1.21702 1.22748 Alpha virt. eigenvalues -- 1.23451 1.24294 1.25563 1.27499 1.28075 Alpha virt. eigenvalues -- 1.28973 1.29770 1.29985 1.31386 1.31708 Alpha virt. eigenvalues -- 1.33656 1.33793 1.35271 1.35633 1.36538 Alpha virt. eigenvalues -- 1.37215 1.37404 1.37701 1.38224 1.38437 Alpha virt. eigenvalues -- 1.39157 1.39940 1.41019 1.41621 1.42854 Alpha virt. eigenvalues -- 1.43762 1.43836 1.44883 1.46445 1.47726 Alpha virt. eigenvalues -- 1.48013 1.49233 1.50157 1.50721 1.50986 Alpha virt. eigenvalues -- 1.51823 1.52417 1.52997 1.54528 1.54876 Alpha virt. eigenvalues -- 1.56078 1.57839 1.60161 1.61472 1.63373 Alpha virt. eigenvalues -- 1.64460 1.67030 1.67825 1.68889 1.70123 Alpha virt. eigenvalues -- 1.70924 1.74511 1.75634 1.75849 1.76775 Alpha virt. eigenvalues -- 1.77652 1.77978 1.78866 1.79827 1.80623 Alpha virt. eigenvalues -- 1.80876 1.81236 1.82435 1.82769 1.83849 Alpha virt. eigenvalues -- 1.84045 1.84962 1.86168 1.86949 1.87660 Alpha virt. eigenvalues -- 1.88254 1.89331 1.89559 1.90549 1.91590 Alpha virt. eigenvalues -- 1.92564 1.92957 1.93397 1.93946 1.94391 Alpha virt. eigenvalues -- 1.95096 1.95194 1.95715 1.96277 1.97041 Alpha virt. eigenvalues -- 1.97232 1.97772 1.98198 1.99052 1.99586 Alpha virt. eigenvalues -- 2.01390 2.01755 2.03144 2.04106 2.05666 Alpha virt. eigenvalues -- 2.06109 2.07141 2.07518 2.08175 2.08867 Alpha virt. eigenvalues -- 2.10365 2.10918 2.11333 2.12249 2.12435 Alpha virt. eigenvalues -- 2.12850 2.14431 2.15309 2.16391 2.16714 Alpha virt. eigenvalues -- 2.17662 2.19051 2.21774 2.23253 2.23589 Alpha virt. eigenvalues -- 2.24163 2.25128 2.26016 2.27491 2.27662 Alpha virt. eigenvalues -- 2.28476 2.29011 2.29697 2.30339 2.31069 Alpha virt. eigenvalues -- 2.31650 2.32795 2.33300 2.33872 2.34550 Alpha virt. eigenvalues -- 2.35809 2.36049 2.37077 2.37455 2.38246 Alpha virt. eigenvalues -- 2.40199 2.40558 2.41191 2.41367 2.42114 Alpha virt. eigenvalues -- 2.42551 2.44223 2.45363 2.45744 2.46782 Alpha virt. eigenvalues -- 2.48568 2.49675 2.50077 2.50752 2.51179 Alpha virt. eigenvalues -- 2.51813 2.52471 2.53139 2.54328 2.55081 Alpha virt. eigenvalues -- 2.56766 2.57801 2.58362 2.58815 2.59674 Alpha virt. eigenvalues -- 2.60056 2.60909 2.62363 2.63284 2.63856 Alpha virt. eigenvalues -- 2.64402 2.65527 2.66252 2.66615 2.66897 Alpha virt. eigenvalues -- 2.67387 2.69884 2.70088 2.71260 2.71576 Alpha virt. eigenvalues -- 2.73012 2.74376 2.75800 2.76660 2.76908 Alpha virt. eigenvalues -- 2.78751 2.79253 2.81121 2.82672 2.83361 Alpha virt. eigenvalues -- 2.84310 2.84409 2.85976 2.87894 2.89466 Alpha virt. eigenvalues -- 2.90801 2.92277 2.92900 2.94371 2.95784 Alpha virt. eigenvalues -- 2.97376 2.98490 3.03469 3.05337 3.06661 Alpha virt. eigenvalues -- 3.07400 3.08320 3.09598 3.10277 3.14453 Alpha virt. eigenvalues -- 3.15830 3.18960 3.19304 3.20800 3.22831 Alpha virt. eigenvalues -- 3.24877 3.26853 3.27952 3.31086 3.34877 Alpha virt. eigenvalues -- 3.37650 3.38243 3.40178 3.41311 3.47634 Alpha virt. eigenvalues -- 3.48934 3.49645 3.50168 3.51165 3.53181 Alpha virt. eigenvalues -- 3.54364 3.58673 3.60291 3.79086 3.80942 Alpha virt. eigenvalues -- 3.85503 3.97959 4.05277 4.07588 4.08049 Alpha virt. eigenvalues -- 4.11717 4.13034 4.15153 4.17095 4.17358 Alpha virt. eigenvalues -- 4.20390 4.24782 4.26948 4.29110 4.32934 Alpha virt. eigenvalues -- 4.35474 4.39947 4.42633 4.44511 4.46025 Alpha virt. eigenvalues -- 4.47468 4.49484 4.55335 4.65720 4.66453 Alpha virt. eigenvalues -- 4.70483 4.77884 4.88924 4.93007 5.34174 Alpha virt. eigenvalues -- 5.78525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270835 -0.000067 0.000000 -0.000418 -0.000012 -0.000004 2 F -0.000067 9.099506 0.000000 0.000018 -0.000027 -0.000001 3 F 0.000000 0.000000 9.090924 0.000000 -0.000000 -0.000000 4 O -0.000418 0.000018 0.000000 8.236976 -0.002795 0.002954 5 N -0.000012 -0.000027 -0.000000 -0.002795 6.737983 0.290753 6 N -0.000004 -0.000001 -0.000000 0.002954 0.290753 6.792475 7 N -0.000000 -0.000000 0.000000 -0.000068 -0.076841 -0.069511 8 N -0.081786 -0.000000 0.000000 -0.015857 -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 0.000358 -0.120096 0.472448 11 C 0.000000 0.000009 -0.000001 0.000887 0.380659 -0.107648 12 C 0.001349 -0.006734 0.000000 -0.060523 0.237946 -0.055087 13 C 0.001473 0.001833 -0.000033 0.231635 -0.053068 -0.002393 14 C -0.058443 -0.007499 0.000000 -0.048836 0.004082 -0.000016 15 C 0.000592 -0.000106 -0.000000 -0.006151 -0.000096 0.000000 16 C 0.312887 0.000269 -0.000000 -0.010306 0.000044 -0.000047 17 C 0.316573 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.085769 0.000000 0.000000 0.000494 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003159 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000238 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000060 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000220 -0.061269 0.003651 -0.051808 -0.004033 0.000061 27 C 0.000003 0.002919 -0.038564 -0.008994 0.000839 0.000017 28 C 0.000000 -0.000059 0.286726 0.000756 -0.000011 0.000001 29 C 0.000000 0.002972 -0.043556 -0.000007 0.000012 0.000000 30 C -0.000001 -0.042581 0.003387 -0.000061 -0.000003 0.000000 31 C -0.000024 0.280519 0.000108 0.003000 -0.000951 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005405 -0.047796 33 H -0.000000 -0.000090 -0.000000 0.000030 -0.041777 0.003060 34 H 0.000983 0.000002 0.000000 0.285495 -0.000784 0.003170 35 H -0.001894 0.015991 -0.000000 0.003465 -0.000001 -0.000002 36 H -0.027621 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000054 -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 0.000118 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000754 0.015750 -0.000034 0.000006 42 H -0.000000 -0.000019 -0.000931 0.000000 0.000000 -0.000000 43 H 0.000000 0.000072 -0.000018 0.000000 0.000000 0.000000 44 H 0.000123 0.014617 -0.000000 0.003283 -0.032393 0.002844 45 H -0.001000 0.000124 -0.000000 -0.002024 -0.034835 0.005332 46 H 0.000116 -0.000005 0.000000 0.012013 -0.000002 -0.000000 47 H 0.002613 -0.000002 0.000000 0.000163 0.000001 -0.000000 48 H -0.000240 0.000055 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081786 -0.000000 -0.000000 0.000000 0.001349 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006734 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000068 -0.015857 -0.000000 0.000358 0.000887 -0.060523 5 N -0.076841 -0.000027 -0.000000 -0.120096 0.380659 0.237946 6 N -0.069511 -0.000035 -0.000000 0.472448 -0.107648 -0.055087 7 N 6.770203 0.000000 0.000000 0.455035 0.508548 0.005936 8 N 0.000000 6.964154 -0.000000 0.000001 -0.000004 -0.005513 9 N 0.000000 -0.000000 6.732590 -0.000000 -0.000000 0.000000 10 C 0.455035 0.000001 -0.000000 4.720227 -0.128554 0.008867 11 C 0.508548 -0.000004 -0.000000 -0.128554 4.706383 -0.037769 12 C 0.005936 -0.005513 0.000000 0.008867 -0.037769 5.089797 13 C 0.000013 -0.002868 0.000000 0.000245 -0.004083 0.335696 14 C -0.000000 -0.062109 0.000000 0.000006 0.000123 -0.071869 15 C 0.000000 -0.004829 -0.000000 -0.000000 -0.000000 0.005263 16 C -0.000000 0.405262 0.000000 0.000001 -0.000011 -0.008298 17 C 0.000000 -0.104205 -0.000000 0.000000 0.000000 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-0.000034 35 H 0.000003 0.000767 0.000180 0.004766 -0.003131 -0.003409 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000074 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000017 0.000049 0.000003 -0.000010 42 H -0.004782 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.506824 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.515078 -0.019363 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019363 0.510766 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.541340 -0.026341 -0.025252 47 H -0.000000 -0.000001 -0.000003 -0.026341 0.543235 -0.025426 48 H -0.000001 -0.000006 -0.000003 -0.025252 -0.025426 0.540877 Mulliken charges: 1 1 S 0.346487 2 F -0.300433 3 F -0.300939 4 O -0.589530 5 N -0.289937 6 N -0.290562 7 N -0.522334 8 N -0.528374 9 N -0.532963 10 C 0.180712 11 C 0.276270 12 C -0.116766 13 C 0.238063 14 C -0.172173 15 C -0.380230 16 C 0.055519 17 C -0.397942 18 C 0.266466 19 C 0.281678 20 C 0.054660 21 C -0.155257 22 C -0.115981 23 C 0.030858 24 C -0.112454 25 C -0.145306 26 C -0.052136 27 C -0.187206 28 C 0.355816 29 C -0.190236 30 C -0.183033 31 C 0.334686 32 H 0.164326 33 H 0.189618 34 H 0.351600 35 H 0.173167 36 H 0.211126 37 H 0.166192 38 H 0.177560 39 H 0.176592 40 H 0.170990 41 H 0.178342 42 H 0.174264 43 H 0.177555 44 H 0.185034 45 H 0.184997 46 H 0.154679 47 H 0.152920 48 H 0.153615 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346487 2 F -0.300433 3 F -0.300939 4 O -0.237930 5 N -0.289937 6 N -0.290562 7 N -0.522334 8 N -0.528374 9 N -0.532963 10 C 0.345037 11 C 0.465888 12 C 0.253265 13 C 0.238063 14 C 0.000995 15 C 0.080984 16 C 0.055519 17 C -0.186816 18 C 0.266466 19 C 0.281678 20 C 0.054660 21 C 0.010935 22 C 0.061579 23 C 0.030858 24 C 0.064138 25 C 0.025684 26 C -0.052136 27 C -0.008863 28 C 0.355816 29 C -0.015972 30 C -0.005478 31 C 0.334686 Electronic spatial extent (au): = 99888.7713 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1293 Y= 0.9684 Z= -3.2876 Tot= 11.6450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.5276 YY= -188.1359 ZZ= -231.1960 XY= -91.1444 XZ= -84.7762 YZ= -7.3189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4256 YY= 17.8172 ZZ= -25.2428 XY= -91.1444 XZ= -84.7762 YZ= -7.3189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.0364 YYY= -4961.2197 ZZZ= -3863.3219 XYY= -947.7522 XXY= -1657.9681 XXZ= -1195.9364 XZZ= -948.6117 YZZ= -1542.9705 YYZ= -1190.2812 XYZ= -530.4197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4051.4402 YYYY= -91240.0950 ZZZZ= -58237.3857 XXXY= -2156.6780 XXXZ= -2766.6629 YYYX= -11104.1846 YYYZ= -26844.9850 ZZZX= -11893.1981 ZZZY= -23661.4761 XXYY= -15935.7900 XXZZ= -10717.3342 YYZZ= -21428.3595 XXYZ= -8354.7949 YYXZ= -4736.6399 ZZXY= -5125.0173 N-N= 3.123340387785D+03 E-N=-1.044630595492D+04 KE= 1.781245053888D+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 0.001058651 -0.000633251 0.000634250 2 9 0.001640972 -0.000521860 -0.000765983 3 9 0.003064487 -0.000922242 -0.001623677 4 8 0.003585852 0.000165346 0.000831308 5 7 0.001251860 0.001992357 -0.002117166 6 7 0.000821910 0.001480655 -0.001371039 7 7 0.002840352 0.000076958 0.001312463 8 7 0.002384101 0.000107280 -0.000656794 9 7 0.001232293 -0.000657612 0.001038015 10 6 0.002897750 0.000105518 0.001962045 11 6 -0.005508100 -0.002759639 -0.000400153 12 6 -0.002933505 -0.000982533 -0.000222981 13 6 -0.002384655 0.000670026 -0.000978666 14 6 -0.000054135 0.000521300 0.000086199 15 6 0.000266583 0.000211073 -0.000151368 16 6 -0.001979073 0.000512895 0.000368460 17 6 -0.000227037 0.000027054 -0.000199282 18 6 -0.000446583 0.000322756 -0.000121934 19 6 -0.001883643 0.001079861 -0.001763913 20 6 -0.000486730 0.000063877 -0.000370025 21 6 -0.000875384 0.000575271 0.001005488 22 6 -0.000210467 -0.000072814 0.001612253 23 6 -0.000191396 0.000100740 -0.000084308 24 6 0.001741378 -0.000612256 -0.000870405 25 6 0.000618953 -0.000107652 -0.000341989 26 6 -0.000162805 0.000246041 0.000553044 27 6 0.000635650 0.000203220 -0.000393582 28 6 -0.003634169 0.001018115 0.002119665 29 6 0.000521434 -0.000121091 -0.000371831 30 6 -0.000182702 0.000039600 0.000013289 31 6 -0.001309686 0.000422432 0.000619431 32 1 0.000409583 0.000024703 0.000284628 33 1 -0.000344522 -0.000072482 0.000400687 34 1 -0.001747169 -0.001661356 0.000682448 35 1 0.000391812 -0.000395051 0.000186429 36 1 -0.000435317 0.000186720 0.000112003 37 1 0.000218850 -0.000370648 0.000169242 38 1 -0.000598868 0.000251828 -0.000137025 39 1 -0.000128859 0.000029146 -0.000508764 40 1 0.000392316 -0.000321402 0.000062606 41 1 -0.000013379 -0.000262030 -0.000474655 42 1 -0.000393210 0.000171984 -0.000084420 43 1 0.000225813 -0.000005323 -0.000227011 44 1 0.000532892 -0.000231625 0.000543610 45 1 -0.000508720 0.000219588 -0.000391737 46 1 -0.000027484 -0.000449454 0.000067668 47 1 0.000200070 0.000382290 0.000027833 48 1 -0.000265965 -0.000048314 -0.000064356 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508100 RMS 0.001144974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004854491 RMS 0.000740374 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00333 0.00457 0.00729 Eigenvalues --- 0.01156 0.01177 0.01266 0.01450 0.01694 Eigenvalues --- 0.01694 0.01715 0.01716 0.01722 0.01801 Eigenvalues --- 0.02007 0.02078 0.02081 0.02142 0.02149 Eigenvalues --- 0.02166 0.02183 0.02184 0.02187 0.02208 Eigenvalues --- 0.02213 0.02219 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02265 0.02269 0.02280 0.02359 Eigenvalues --- 0.02470 0.02525 0.02558 0.04029 0.04234 Eigenvalues --- 0.04673 0.05036 0.05397 0.05584 0.05648 Eigenvalues --- 0.05828 0.05955 0.07261 0.09572 0.12870 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16257 Eigenvalues --- 0.16639 0.17324 0.17817 0.22000 0.22023 Eigenvalues --- 0.22381 0.22966 0.23133 0.23500 0.23682 Eigenvalues --- 0.23974 0.24000 0.24602 0.24968 0.24994 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26436 0.27405 0.29173 Eigenvalues --- 0.30042 0.30987 0.32086 0.33440 0.34319 Eigenvalues --- 0.34433 0.34490 0.34562 0.34569 0.34588 Eigenvalues --- 0.35336 0.35416 0.35420 0.35453 0.35482 Eigenvalues --- 0.35500 0.35649 0.35822 0.35832 0.35867 Eigenvalues --- 0.35955 0.39511 0.41007 0.41728 0.42430 Eigenvalues --- 0.42868 0.43181 0.45484 0.45514 0.45908 Eigenvalues --- 0.46742 0.46765 0.47000 0.47108 0.47607 Eigenvalues --- 0.47798 0.48125 0.48194 0.48994 0.52147 Eigenvalues --- 0.52662 0.53980 0.54489 0.57587 0.58606 Eigenvalues --- 0.61921 0.63705 1.26665 RFO step: Lambda=-8.46331521D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05515792 RMS(Int)= 0.00062149 Iteration 2 RMS(Cart)= 0.00106271 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00056 0.00000 -0.00179 -0.00179 3.28301 R2 3.24011 -0.00092 0.00000 -0.00284 -0.00284 3.23727 R3 2.56050 -0.00187 0.00000 -0.00346 -0.00346 2.55704 R4 2.52903 0.00357 0.00000 0.00620 0.00620 2.53522 R5 2.64236 0.00261 0.00000 0.00567 0.00567 2.64802 R6 1.83970 0.00148 0.00000 0.00281 0.00281 1.84252 R7 2.54718 0.00184 0.00000 0.00298 0.00298 2.55016 R8 2.54703 -0.00297 0.00000 -0.00557 -0.00557 2.54146 R9 2.72223 0.00247 0.00000 0.00625 0.00625 2.72847 R10 2.49499 0.00035 0.00000 0.00061 0.00061 2.49560 R11 2.56417 0.00025 0.00000 0.00082 0.00082 2.56499 R12 2.48921 0.00485 0.00000 0.00789 0.00789 2.49710 R13 2.46143 0.00092 0.00000 0.00145 0.00145 2.46288 R14 2.60218 0.00047 0.00000 0.00104 0.00104 2.60322 R15 2.19536 0.00174 0.00000 0.00137 0.00137 2.19673 R16 2.04345 0.00050 0.00000 0.00139 0.00139 2.04484 R17 2.04361 -0.00014 0.00000 -0.00038 -0.00038 2.04322 R18 2.93458 -0.00011 0.00000 -0.00040 -0.00040 2.93418 R19 2.06391 -0.00069 0.00000 -0.00198 -0.00198 2.06193 R20 2.06349 -0.00036 0.00000 -0.00103 -0.00103 2.06246 R21 2.95692 -0.00096 0.00000 -0.00362 -0.00362 2.95330 R22 2.87879 0.00071 0.00000 0.00236 0.00236 2.88115 R23 2.89643 -0.00001 0.00000 -0.00003 -0.00003 2.89640 R24 2.83987 -0.00020 0.00000 -0.00063 -0.00063 2.83924 R25 2.06796 -0.00058 0.00000 -0.00167 -0.00167 2.06629 R26 2.06381 0.00023 0.00000 0.00067 0.00067 2.06448 R27 2.06605 -0.00037 0.00000 -0.00108 -0.00108 2.06497 R28 2.06512 0.00005 0.00000 0.00014 0.00014 2.06526 R29 2.59065 0.00028 0.00000 0.00054 0.00054 2.59118 R30 2.04152 0.00028 0.00000 0.00078 0.00078 2.04229 R31 2.77591 -0.00021 0.00000 -0.00059 -0.00059 2.77532 R32 2.70208 -0.00106 0.00000 -0.00257 -0.00257 2.69951 R33 2.64787 0.00118 0.00000 0.00259 0.00259 2.65045 R34 2.64667 0.00142 0.00000 0.00310 0.00310 2.64976 R35 2.61635 -0.00018 0.00000 -0.00037 -0.00037 2.61598 R36 2.05133 -0.00026 0.00000 -0.00074 -0.00074 2.05059 R37 2.64769 0.00119 0.00000 0.00263 0.00263 2.65032 R38 2.04998 -0.00004 0.00000 -0.00012 -0.00012 2.04986 R39 2.64581 0.00099 0.00000 0.00217 0.00218 2.64799 R40 2.61839 -0.00033 0.00000 -0.00068 -0.00068 2.61771 R41 2.05004 0.00007 0.00000 0.00019 0.00019 2.05023 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00072 0.00000 0.00157 0.00157 2.63710 R44 2.63741 0.00010 0.00000 0.00026 0.00026 2.63766 R45 2.62010 -0.00012 0.00000 -0.00026 -0.00026 2.61984 R46 2.04634 -0.00006 0.00000 -0.00017 -0.00017 2.04617 R47 2.61967 -0.00011 0.00000 -0.00026 -0.00026 2.61941 R48 2.62786 -0.00015 0.00000 -0.00034 -0.00034 2.62752 R49 2.04871 0.00009 0.00000 0.00025 0.00025 2.04896 R50 2.61662 0.00031 0.00000 0.00066 0.00065 2.61727 R51 2.04945 -0.00008 0.00000 -0.00023 -0.00023 2.04922 A1 1.56306 0.00031 0.00000 0.00071 0.00071 1.56377 A2 1.86598 -0.00160 0.00000 -0.00993 -0.00993 1.85604 A3 1.91385 -0.00055 0.00000 -0.00305 -0.00306 1.91080 A4 2.10033 0.00182 0.00000 0.00769 0.00769 2.10802 A5 2.26789 -0.00126 0.00000 -0.00460 -0.00460 2.26329 A6 1.78418 0.00243 0.00000 0.00909 0.00909 1.79327 A7 1.78338 0.00100 0.00000 0.00588 0.00588 1.78926 A8 1.96180 -0.00111 0.00000 -0.00392 -0.00391 1.95789 A9 2.01442 -0.00251 0.00000 -0.01036 -0.01035 2.00407 A10 2.11997 0.00123 0.00000 0.00506 0.00505 2.12502 A11 2.14877 0.00127 0.00000 0.00531 0.00531 2.15407 A12 1.92892 -0.00037 0.00000 -0.00154 -0.00154 1.92737 A13 2.14588 -0.00022 0.00000 -0.00177 -0.00177 2.14410 A14 2.20838 0.00059 0.00000 0.00329 0.00329 2.21167 A15 1.96580 -0.00098 0.00000 -0.00404 -0.00404 1.96176 A16 1.90864 -0.00015 0.00000 -0.00393 -0.00393 1.90471 A17 1.85130 0.00079 0.00000 0.00730 0.00730 1.85861 A18 1.92474 0.00069 0.00000 0.00286 0.00285 1.92759 A19 1.91332 0.00004 0.00000 0.00118 0.00118 1.91450 A20 1.89768 -0.00039 0.00000 -0.00329 -0.00329 1.89439 A21 1.92254 0.00008 0.00000 -0.00324 -0.00330 1.91924 A22 1.92547 -0.00077 0.00000 -0.00835 -0.00840 1.91708 A23 1.86721 0.00053 0.00000 0.00796 0.00799 1.87520 A24 1.91168 -0.00022 0.00000 -0.00447 -0.00450 1.90717 A25 1.91134 -0.00031 0.00000 0.00108 0.00110 1.91244 A26 1.92521 0.00071 0.00000 0.00734 0.00735 1.93257 A27 1.94209 0.00055 0.00000 0.00125 0.00122 1.94331 A28 1.92901 -0.00153 0.00000 -0.01191 -0.01190 1.91711 A29 1.88492 0.00047 0.00000 0.00574 0.00574 1.89067 A30 1.91195 0.00062 0.00000 0.00110 0.00107 1.91302 A31 1.90544 -0.00047 0.00000 0.00057 0.00056 1.90600 A32 1.88936 0.00035 0.00000 0.00352 0.00353 1.89289 A33 1.91877 0.00047 0.00000 0.00385 0.00384 1.92261 A34 1.93068 -0.00047 0.00000 -0.00424 -0.00424 1.92644 A35 1.92973 0.00011 0.00000 0.00108 0.00107 1.93079 A36 1.89881 -0.00009 0.00000 -0.00127 -0.00127 1.89754 A37 1.89355 -0.00002 0.00000 0.00240 0.00239 1.89594 A38 1.89149 -0.00001 0.00000 -0.00181 -0.00181 1.88968 A39 1.98183 0.00042 0.00000 0.00189 0.00187 1.98370 A40 2.13496 0.00115 0.00000 0.00458 0.00455 2.13951 A41 2.16616 -0.00156 0.00000 -0.00621 -0.00624 2.15992 A42 1.92789 -0.00018 0.00000 -0.00106 -0.00106 1.92682 A43 2.11019 -0.00030 0.00000 -0.00184 -0.00184 2.10835 A44 2.24474 0.00048 0.00000 0.00302 0.00302 2.24775 A45 1.99012 0.00056 0.00000 0.00239 0.00239 1.99251 A46 2.08774 -0.00022 0.00000 -0.00094 -0.00094 2.08680 A47 2.20519 -0.00034 0.00000 -0.00141 -0.00141 2.20378 A48 2.11724 -0.00043 0.00000 -0.00178 -0.00178 2.11546 A49 2.09232 -0.00011 0.00000 -0.00049 -0.00049 2.09182 A50 2.07362 0.00054 0.00000 0.00228 0.00228 2.07590 A51 2.10929 -0.00034 0.00000 -0.00134 -0.00134 2.10795 A52 2.09591 0.00050 0.00000 0.00274 0.00274 2.09866 A53 2.07777 -0.00016 0.00000 -0.00134 -0.00134 2.07642 A54 2.09247 -0.00059 0.00000 -0.00248 -0.00248 2.08999 A55 2.10264 -0.00038 0.00000 -0.00296 -0.00296 2.09969 A56 2.08802 0.00097 0.00000 0.00545 0.00545 2.09347 A57 2.09510 -0.00044 0.00000 -0.00183 -0.00184 2.09327 A58 2.09872 -0.00083 0.00000 -0.00341 -0.00341 2.09531 A59 2.08936 0.00127 0.00000 0.00524 0.00524 2.09460 A60 2.09363 -0.00091 0.00000 -0.00396 -0.00396 2.08967 A61 2.08825 0.00098 0.00000 0.00526 0.00526 2.09350 A62 2.10131 -0.00007 0.00000 -0.00130 -0.00130 2.10001 A63 2.10793 0.00003 0.00000 0.00027 0.00027 2.10820 A64 2.07903 0.00049 0.00000 0.00304 0.00304 2.08206 A65 2.09621 -0.00053 0.00000 -0.00332 -0.00332 2.09289 A66 2.09791 0.00087 0.00000 0.00340 0.00339 2.10130 A67 2.14081 -0.00025 0.00000 -0.00106 -0.00106 2.13975 A68 2.04427 -0.00061 0.00000 -0.00228 -0.00228 2.04199 A69 2.09514 0.00003 0.00000 0.00022 0.00021 2.09536 A70 2.08364 0.00038 0.00000 0.00239 0.00238 2.08603 A71 2.10437 -0.00041 0.00000 -0.00256 -0.00257 2.10180 A72 2.07350 -0.00061 0.00000 -0.00239 -0.00239 2.07111 A73 2.07598 0.00014 0.00000 0.00058 0.00057 2.07656 A74 2.13371 0.00047 0.00000 0.00181 0.00182 2.13552 A75 2.06508 -0.00034 0.00000 -0.00168 -0.00168 2.06340 A76 2.09559 0.00061 0.00000 0.00354 0.00354 2.09914 A77 2.12251 -0.00026 0.00000 -0.00186 -0.00186 2.12065 A78 2.08186 0.00008 0.00000 0.00033 0.00033 2.08219 A79 2.12239 -0.00035 0.00000 -0.00212 -0.00212 2.12027 A80 2.07893 0.00028 0.00000 0.00179 0.00179 2.08073 A81 2.08466 -0.00047 0.00000 -0.00192 -0.00192 2.08274 A82 2.05221 0.00009 0.00000 0.00031 0.00031 2.05252 A83 2.14631 0.00038 0.00000 0.00160 0.00161 2.14792 A84 3.13966 0.00012 0.00000 0.00688 0.00688 3.14655 A85 3.14459 -0.00015 0.00000 -0.00824 -0.00824 3.13635 D1 -0.00070 -0.00003 0.00000 -0.00299 -0.00299 -0.00369 D2 3.11845 0.00011 0.00000 0.00910 0.00914 3.12759 D3 0.00740 0.00002 0.00000 0.00192 0.00193 0.00933 D4 -3.10735 -0.00008 0.00000 -0.00268 -0.00267 -3.11002 D5 1.18138 0.00083 0.00000 0.05366 0.05368 1.23505 D6 -0.93122 0.00156 0.00000 0.06680 0.06678 -0.86444 D7 -3.02568 0.00082 0.00000 0.05786 0.05787 -2.96781 D8 0.00521 -0.00001 0.00000 -0.00098 -0.00098 0.00422 D9 3.10102 -0.00005 0.00000 -0.00047 -0.00047 3.10055 D10 -0.00731 0.00009 0.00000 0.00310 0.00310 -0.00421 D11 3.13970 0.00020 0.00000 0.00708 0.00707 -3.13642 D12 -3.09737 0.00002 0.00000 0.00210 0.00209 -3.09527 D13 0.04964 0.00013 0.00000 0.00608 0.00607 0.05570 D14 -1.59776 0.00019 0.00000 0.01078 0.01079 -1.58697 D15 2.53885 0.00009 0.00000 0.01275 0.01274 2.55160 D16 0.49525 0.00020 0.00000 0.01464 0.01464 0.50989 D17 1.48759 0.00020 0.00000 0.01157 0.01158 1.49917 D18 -0.65898 0.00010 0.00000 0.01354 0.01353 -0.64545 D19 -2.70258 0.00020 0.00000 0.01542 0.01542 -2.68716 D20 -0.00165 -0.00004 0.00000 -0.00138 -0.00137 -0.00302 D21 3.13223 -0.00000 0.00000 -0.00023 -0.00023 3.13199 D22 -0.00254 0.00009 0.00000 0.00315 0.00315 0.00061 D23 -3.13627 0.00005 0.00000 0.00199 0.00199 -3.13428 D24 0.00577 -0.00009 0.00000 -0.00358 -0.00359 0.00218 D25 -3.14147 -0.00022 0.00000 -0.00776 -0.00778 3.13393 D26 -0.00627 0.00003 0.00000 0.00319 0.00319 -0.00308 D27 -3.12495 -0.00016 0.00000 -0.00931 -0.00928 -3.13423 D28 0.01230 -0.00001 0.00000 -0.00167 -0.00166 0.01064 D29 3.13711 0.00004 0.00000 0.00117 0.00118 3.13829 D30 0.87250 0.00094 0.00000 0.06327 0.06327 0.93577 D31 2.99333 -0.00011 0.00000 0.04791 0.04792 3.04124 D32 -1.17646 0.00043 0.00000 0.05484 0.05484 -1.12163 D33 3.01004 0.00056 0.00000 0.05743 0.05743 3.06747 D34 -1.15232 -0.00049 0.00000 0.04208 0.04208 -1.11024 D35 0.96108 0.00005 0.00000 0.04900 0.04900 1.01007 D36 -1.18431 0.00054 0.00000 0.05589 0.05589 -1.12842 D37 0.93652 -0.00051 0.00000 0.04053 0.04053 0.97705 D38 3.04991 0.00002 0.00000 0.04745 0.04745 3.09737 D39 -1.03206 -0.00047 0.00000 -0.02209 -0.02207 -1.05413 D40 1.09632 -0.00035 0.00000 -0.02809 -0.02806 1.06826 D41 -3.12307 -0.00052 0.00000 -0.02718 -0.02717 3.13294 D42 3.13207 0.00007 0.00000 -0.00979 -0.00981 3.12226 D43 -1.02274 0.00019 0.00000 -0.01579 -0.01579 -1.03854 D44 1.04105 0.00002 0.00000 -0.01488 -0.01491 1.02614 D45 1.02708 0.00015 0.00000 -0.01291 -0.01291 1.01417 D46 -3.12773 0.00027 0.00000 -0.01890 -0.01890 3.13656 D47 -1.06393 0.00010 0.00000 -0.01800 -0.01801 -1.08194 D48 -0.02767 0.00001 0.00000 0.02495 0.02497 -0.00271 D49 3.13598 -0.00004 0.00000 0.02181 0.02183 -3.12538 D50 2.05570 0.00024 0.00000 0.02627 0.02627 2.08197 D51 -1.06384 0.00020 0.00000 0.02314 0.02314 -1.04070 D52 -2.12230 0.00021 0.00000 0.02606 0.02605 -2.09625 D53 1.04135 0.00017 0.00000 0.02293 0.02291 1.06426 D54 0.99845 -0.00041 0.00000 0.00087 0.00087 0.99932 D55 3.09590 -0.00052 0.00000 -0.00093 -0.00094 3.09496 D56 -1.09186 -0.00076 0.00000 -0.00526 -0.00526 -1.09712 D57 -1.13980 0.00072 0.00000 0.01434 0.01435 -1.12545 D58 0.95765 0.00062 0.00000 0.01254 0.01254 0.97019 D59 3.05308 0.00037 0.00000 0.00822 0.00822 3.06130 D60 3.07725 0.00021 0.00000 0.00910 0.00910 3.08635 D61 -1.10848 0.00011 0.00000 0.00729 0.00729 -1.10119 D62 0.98694 -0.00014 0.00000 0.00297 0.00297 0.98991 D63 2.35729 0.00009 0.00000 0.02589 0.02589 2.38318 D64 -0.80915 0.00027 0.00000 0.03939 0.03938 -0.76977 D65 -1.77988 0.00019 0.00000 0.02027 0.02028 -1.75960 D66 1.33686 0.00037 0.00000 0.03378 0.03378 1.37064 D67 0.29621 0.00018 0.00000 0.02366 0.02366 0.31988 D68 -2.87023 0.00037 0.00000 0.03716 0.03716 -2.83307 D69 -0.01258 -0.00002 0.00000 -0.00063 -0.00063 -0.01321 D70 -3.13605 -0.00007 0.00000 -0.00370 -0.00370 -3.13975 D71 3.09954 0.00008 0.00000 0.00432 0.00433 3.10387 D72 -0.02393 0.00003 0.00000 0.00125 0.00125 -0.02267 D73 2.86340 0.00000 0.00000 0.00117 0.00117 2.86458 D74 -0.28177 0.00004 0.00000 0.00333 0.00333 -0.27844 D75 -0.29723 0.00006 0.00000 0.00443 0.00443 -0.29280 D76 2.84078 0.00010 0.00000 0.00659 0.00658 2.84736 D77 3.12547 0.00006 0.00000 0.00299 0.00299 3.12846 D78 -0.03851 0.00014 0.00000 0.00662 0.00662 -0.03189 D79 -0.01258 0.00002 0.00000 0.00086 0.00086 -0.01172 D80 3.10664 0.00010 0.00000 0.00449 0.00449 3.11112 D81 -3.12851 -0.00007 0.00000 -0.00331 -0.00331 -3.13181 D82 0.00633 -0.00010 0.00000 -0.00474 -0.00474 0.00159 D83 0.00959 -0.00003 0.00000 -0.00121 -0.00121 0.00838 D84 -3.13876 -0.00006 0.00000 -0.00264 -0.00264 -3.14140 D85 0.00632 0.00001 0.00000 0.00050 0.00049 0.00681 D86 3.13751 0.00004 0.00000 0.00154 0.00154 3.13905 D87 -3.11312 -0.00008 0.00000 -0.00314 -0.00314 -3.11626 D88 0.01807 -0.00005 0.00000 -0.00210 -0.00210 0.01597 D89 3.14154 -0.00003 0.00000 -0.00140 -0.00140 3.14015 D90 0.00307 -0.00003 0.00000 -0.00153 -0.00153 0.00155 D91 0.01026 -0.00005 0.00000 -0.00238 -0.00239 0.00787 D92 -3.12821 -0.00005 0.00000 -0.00251 -0.00251 -3.13072 D93 3.13871 0.00002 0.00000 0.00105 0.00105 3.13976 D94 -0.00064 0.00006 0.00000 0.00279 0.00279 0.00216 D95 -0.00602 0.00003 0.00000 0.00118 0.00118 -0.00483 D96 3.13783 0.00007 0.00000 0.00292 0.00292 3.14075 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00021 D98 -3.13516 0.00004 0.00000 0.00161 0.00161 -3.13356 D99 3.13893 -0.00003 0.00000 -0.00155 -0.00155 3.13738 D100 0.00416 -0.00000 0.00000 -0.00013 -0.00013 0.00403 D101 -3.12235 -0.00005 0.00000 -0.00271 -0.00271 -3.12506 D102 0.01142 0.00013 0.00000 0.00479 0.00480 0.01622 D103 -0.00162 -0.00000 0.00000 0.00027 0.00026 -0.00136 D104 3.13215 0.00017 0.00000 0.00777 0.00778 3.13993 D105 -0.01664 0.00010 0.00000 0.00462 0.00461 -0.01203 D106 3.12095 0.00006 0.00000 0.00268 0.00268 3.12363 D107 -3.13681 0.00004 0.00000 0.00151 0.00151 -3.13530 D108 0.00078 -0.00000 0.00000 -0.00043 -0.00043 0.00035 D109 -3.14034 -0.00002 0.00000 -0.00104 -0.00104 -3.14138 D110 0.00138 0.00000 0.00000 -0.00001 -0.00001 0.00137 D111 0.00917 -0.00020 0.00000 -0.00865 -0.00865 0.00052 D112 -3.13230 -0.00017 0.00000 -0.00762 -0.00761 -3.13991 D113 3.14153 0.00003 0.00000 0.00093 0.00094 -3.14072 D114 -0.00173 0.00004 0.00000 0.00182 0.00182 0.00009 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00002 0.00000 0.00079 0.00079 3.14052 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14108 -0.00002 0.00000 -0.00065 -0.00065 3.14146 D119 -3.14057 -0.00002 0.00000 -0.00096 -0.00096 -3.14153 D120 0.00221 -0.00004 0.00000 -0.00155 -0.00155 0.00066 D121 3.13804 -0.00004 0.00000 -0.00158 -0.00158 3.13646 D122 0.00038 0.00000 0.00000 0.00033 0.00033 0.00070 D123 -0.00471 -0.00002 0.00000 -0.00101 -0.00101 -0.00572 D124 3.14081 0.00002 0.00000 0.00090 0.00090 -3.14147 Item Value Threshold Converged? Maximum Force 0.004854 0.000002 NO RMS Force 0.000740 0.000001 NO Maximum Displacement 0.220948 0.000006 NO RMS Displacement 0.055173 0.000004 NO Predicted change in Energy=-4.447577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987574 7.926348 6.675143 2 9 0 -1.973897 10.863129 2.817690 3 9 0 2.380077 9.352503 -0.031519 4 8 0 1.043953 8.388535 4.476613 5 7 0 1.100786 11.161261 5.111421 6 7 0 2.093568 10.885315 5.982832 7 7 0 2.720217 12.534868 4.576481 8 7 0 -0.497977 7.382383 6.475366 9 7 0 3.811530 4.307067 11.960612 10 6 0 3.039945 11.733885 5.624604 11 6 0 1.493350 12.143258 4.280584 12 6 0 -0.128399 10.403945 5.127724 13 6 0 -0.078236 9.174055 4.181289 14 6 0 -1.380155 8.329068 4.364071 15 6 0 -1.392598 7.114332 3.429478 16 6 0 -1.493793 7.869370 5.789956 17 6 0 -2.194954 7.245935 8.032890 18 6 0 -0.870219 7.028542 7.753616 19 6 0 3.013457 4.768936 11.252750 20 6 0 0.127744 6.456838 8.666916 21 6 0 -0.105703 6.389206 10.048257 22 6 0 0.834691 5.834408 10.899253 23 6 0 2.039475 5.340661 10.378019 24 6 0 2.288650 5.411580 9.000921 25 6 0 1.338585 5.965339 8.158544 26 6 0 0.060941 9.645463 2.738052 27 6 0 1.171904 9.276085 1.978634 28 6 0 1.300980 9.724857 0.673284 29 6 0 0.356934 10.543690 0.073569 30 6 0 -0.754727 10.920892 0.818688 31 6 0 -0.881789 10.470156 2.122114 32 1 0 3.989604 11.779183 6.141320 33 1 0 0.860211 12.537092 3.497589 34 1 0 0.864715 7.966558 5.337118 35 1 0 -2.238720 8.966782 4.136523 36 1 0 -2.740406 7.027102 8.939853 37 1 0 -1.023183 6.788919 10.467731 38 1 0 0.647184 5.788167 11.966662 39 1 0 3.221323 5.030028 8.598902 40 1 0 1.525106 6.014927 7.091586 41 1 0 1.929479 8.638405 2.416668 42 1 0 0.492436 10.875756 -0.949662 43 1 0 -1.525417 11.559980 0.402121 44 1 0 -0.956514 11.060406 4.855982 45 1 0 -0.273185 10.070453 6.156794 46 1 0 -0.510116 6.494858 3.605484 47 1 0 -2.285974 6.509595 3.603394 48 1 0 -1.392668 7.432893 2.384049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.952996 0.000000 3 F 8.707750 5.418216 0.000000 4 O 4.615232 4.240644 4.799761 0.000000 5 N 5.442847 3.847566 5.599823 2.845034 0.000000 6 N 5.920540 5.153921 6.213213 3.099080 1.349489 7 N 7.630316 5.284200 5.610420 4.473467 2.189866 8 N 2.556150 5.260468 7.382690 2.717518 4.323922 9 N 9.341477 12.650935 13.088800 8.962595 10.061785 10 C 7.206383 5.811677 6.172368 4.061186 2.086047 11 C 6.602645 3.974996 5.212373 3.786598 1.344885 12 C 4.087527 2.992152 5.832303 2.420791 1.443845 13 C 4.029929 2.881997 4.880870 1.401272 2.490828 14 C 2.843772 3.027424 5.874348 2.427447 3.838609 15 C 3.706435 3.842613 5.587574 2.942256 5.042175 16 C 1.737293 4.245876 7.148155 2.904231 4.246033 17 C 1.713092 6.350691 9.508061 4.944002 5.892933 18 C 2.540148 6.347089 8.750630 4.031424 5.286343 19 C 8.181449 11.539633 12.196104 7.930730 9.068409 20 C 3.978923 7.618776 9.440373 4.704204 5.976617 21 C 4.695304 8.705587 10.796393 6.030111 6.971404 22 C 6.068692 9.924105 11.586499 6.915031 7.870525 23 C 6.757832 10.186432 11.161064 6.716189 7.905541 24 C 6.290615 9.280143 9.855161 5.557058 7.042589 25 C 4.976112 7.967786 8.923828 4.417613 6.028193 26 C 5.267778 2.372682 3.624188 2.359825 3.001966 27 C 6.417184 3.621987 2.346537 2.654056 3.656952 28 C 7.592671 4.076636 1.341583 4.039447 4.669089 29 C 7.849649 3.614556 2.350123 4.950099 5.129781 30 C 6.946292 2.342162 3.606895 4.798802 4.682763 31 C 5.624532 1.353128 4.065347 3.685823 3.652969 32 H 7.988136 6.888325 6.825196 4.790052 3.128545 33 H 6.794208 3.361040 4.990611 4.266470 2.134300 34 H 4.078242 4.774449 5.747993 0.975018 3.211354 35 H 2.843920 2.324991 6.233348 3.350518 4.113206 36 H 2.449213 7.265227 10.588311 6.007943 6.819305 37 H 4.419988 8.719299 11.330859 6.536460 7.233165 38 H 6.766347 10.785592 12.635812 7.938525 8.721825 39 H 7.116173 9.717911 9.688944 5.745762 7.365542 40 H 4.918459 7.349441 7.912586 3.564213 5.530448 41 H 6.543626 4.510716 2.589709 2.256095 3.783282 42 H 8.885220 4.502877 2.593545 5.994572 6.098224 43 H 7.395403 2.553763 4.507092 5.767253 5.406794 44 H 4.154139 2.286618 6.159337 3.359268 2.075549 45 H 3.497682 3.830193 6.771297 2.717849 2.042171 46 H 4.196400 4.673871 5.454093 2.600002 5.161218 47 H 3.454718 4.434860 6.562525 3.921906 5.948301 48 H 4.604424 3.506051 4.873753 3.351000 5.249438 6 7 8 9 10 6 N 0.000000 7 N 2.256443 0.000000 8 N 4.385114 6.364796 0.000000 9 N 9.053098 11.109143 7.623473 0.000000 10 C 1.320616 1.357335 5.672411 9.792751 0.000000 11 C 2.200075 1.321407 5.607885 11.214396 2.089481 12 C 2.429005 3.599905 3.329048 9.969118 3.471891 13 C 3.300106 4.391194 2.940928 9.966730 4.284733 14 C 4.606684 5.877663 2.476291 10.041788 5.720053 15 C 5.735267 6.900223 3.185849 10.379978 6.768034 16 C 4.690660 6.402911 1.303301 8.883324 5.959580 17 C 5.986589 8.004903 2.307430 7.755115 7.303814 18 C 5.176332 7.301030 1.377567 6.857406 6.477833 19 C 8.125781 10.245401 6.479480 1.162460 8.954733 20 C 5.538970 7.771423 2.459889 5.388898 6.751578 21 C 6.448214 8.700305 3.729052 4.830851 7.617703 22 C 7.160142 9.403659 4.872680 3.510103 8.215162 23 C 7.075577 9.267031 5.083109 2.590964 8.029272 24 C 6.253694 8.396615 4.245914 3.506976 7.206629 25 C 5.432301 7.609125 2.866019 4.829187 6.526224 26 C 4.024600 4.335924 4.404706 11.296947 4.644153 27 C 4.412787 4.445869 5.157054 11.458562 4.777389 28 C 5.492373 5.014514 6.510575 12.769459 5.619232 29 C 6.168630 5.461329 7.190809 13.861150 6.279259 30 C 5.897664 5.366673 6.677198 13.738117 6.177162 31 C 4.891855 4.823007 5.350930 12.522258 5.407812 32 H 2.102158 2.152005 6.291408 9.472506 1.082082 33 H 3.228926 2.150264 6.105968 12.168251 3.149693 34 H 3.232054 4.989079 1.869170 8.120731 4.359705 35 H 5.085111 6.125019 3.318236 10.933199 6.142927 36 H 6.855442 8.899039 3.350882 7.710476 8.158256 37 H 6.827072 9.040785 4.070260 5.635843 8.026056 38 H 7.992445 10.219110 5.831574 3.493820 9.016572 39 H 6.511531 8.529571 4.886325 3.488855 7.336283 40 H 5.027243 7.089688 2.518438 5.643751 6.095347 41 H 4.218182 4.524653 4.893174 10.648449 4.594125 42 H 7.114998 6.184976 8.265326 14.860661 7.102617 43 H 6.685549 6.033332 7.442597 14.652182 6.938811 44 H 3.256294 3.971211 4.044813 10.900349 4.125050 45 H 2.509140 4.187026 2.716199 9.142528 3.745271 46 H 5.630904 6.918064 3.004010 9.657703 6.642829 47 H 6.632424 7.893843 3.493840 10.577040 7.729418 48 H 6.084760 6.910335 4.188305 11.338652 6.974796 11 12 13 14 15 11 C 0.000000 12 C 2.524465 0.000000 13 C 3.360939 1.552702 0.000000 14 C 4.776196 2.540703 1.562820 0.000000 15 C 5.860305 3.912006 2.556409 1.532711 0.000000 16 C 5.428384 2.954137 2.508747 1.502459 2.480359 17 C 7.187987 4.762737 4.799267 3.911177 4.674665 18 C 6.618816 4.340386 4.241695 3.666117 4.356421 19 C 10.261698 8.896096 8.886461 8.912477 9.279967 20 C 7.310278 5.307650 5.248480 4.928842 5.493132 21 C 8.302538 6.350613 6.494416 6.139809 6.781603 22 C 9.167453 7.424201 7.557626 7.337402 7.899149 23 C 9.151628 7.609345 7.588087 7.536048 7.950300 24 C 8.260119 6.765167 6.556463 6.593348 6.891439 25 C 7.295835 5.571278 5.302999 5.232283 5.580646 26 C 3.266525 2.514294 1.524641 2.540392 2.999578 27 C 3.690932 3.588819 2.534749 3.619413 3.654422 28 C 4.347216 4.727189 3.809426 4.770600 4.654762 29 C 4.642094 5.079326 4.351855 5.131319 5.107199 30 C 4.304969 4.384896 3.849178 4.436041 4.659722 31 C 3.619329 3.099301 2.562377 3.139904 3.637538 32 H 3.134673 4.458319 5.213035 6.625422 7.621222 33 H 1.081226 2.860944 3.557829 4.845358 5.872488 34 H 4.353880 2.640261 1.919152 2.473393 3.075848 35 H 4.902969 2.738864 2.170866 1.093431 2.155784 36 H 8.112245 5.723458 5.860075 4.948048 5.673484 37 H 8.560530 6.510355 6.789782 6.305089 7.055449 38 H 10.008945 8.287220 8.520710 8.268354 8.877102 39 H 8.498929 7.221406 6.897488 7.070435 7.235713 40 H 6.742343 5.084714 4.584825 4.608159 4.809649 41 H 3.993543 3.834294 2.726119 3.852498 3.792727 42 H 5.473926 6.127206 5.435818 6.182877 6.072769 43 H 4.949307 5.061560 4.697774 5.114385 5.380178 44 H 2.739614 1.091128 2.187442 2.807429 4.218600 45 H 3.307163 1.091405 2.178108 2.733434 4.174924 46 H 6.031091 4.212349 2.774197 2.167198 1.092475 47 H 6.817627 4.705813 3.508193 2.170166 1.092737 48 H 5.840675 4.237131 2.826561 2.173424 1.092888 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.225263 1.371196 0.000000 19 C 7.731113 6.605344 5.694971 0.000000 20 C 3.591870 2.533692 1.468637 4.226450 0.000000 21 C 4.717076 3.026658 2.501722 3.715540 1.402560 22 C 5.972254 4.403089 3.771963 2.450961 2.422915 23 C 6.318914 5.201932 4.266469 1.428517 2.797935 24 C 5.536958 4.940107 3.761488 2.451340 2.423559 25 C 4.154264 3.760534 2.484589 3.716273 1.402194 26 C 3.858215 6.235552 5.733342 10.246850 6.732253 27 C 4.859111 7.218812 6.524732 10.474489 7.332908 28 C 6.118327 8.516479 7.881327 11.807575 8.715193 29 C 6.576797 8.985438 8.534945 12.859975 9.518429 30 C 5.879755 8.223398 7.953424 12.685244 9.072002 31 C 4.537808 6.859830 6.599897 11.447504 7.743404 32 H 6.743719 7.897920 6.984695 8.730586 7.044143 33 H 5.708232 7.609161 7.173024 11.185849 8.014233 34 H 2.403553 4.141021 3.119187 7.059502 3.729603 35 H 2.119687 4.259684 4.325845 9.790197 5.694246 36 H 3.490746 1.080735 2.214670 6.599678 2.937002 37 H 4.823943 2.740504 2.728963 4.581598 2.162832 38 H 6.860531 5.067287 4.646590 2.673528 3.406650 39 H 6.179350 5.879343 4.631337 2.674750 3.407439 40 H 3.774513 4.029923 2.683892 4.591619 2.151643 41 H 4.867163 7.105763 6.238026 9.706911 6.860837 42 H 7.642376 10.054049 9.612748 13.876154 10.589543 43 H 6.530725 8.791353 8.660698 13.581450 9.853011 44 H 3.368039 5.116314 4.965850 9.811315 6.073852 45 H 2.543466 3.897542 3.487049 8.054617 4.418107 46 H 2.762033 4.796324 4.197796 8.595059 5.101609 47 H 2.693992 4.491204 4.415655 9.467128 5.609642 48 H 3.435250 5.708592 5.410055 10.254972 6.537489 21 22 23 24 25 21 C 0.000000 22 C 1.384318 0.000000 23 C 2.410390 1.402489 0.000000 24 C 2.790268 2.428260 1.401256 0.000000 25 C 2.415915 2.789719 2.409884 1.385233 0.000000 26 C 8.004379 9.040356 8.989718 7.881116 6.675135 27 C 8.665169 9.567460 9.316110 8.092838 7.012853 28 C 10.049649 10.950957 10.674664 9.430238 8.376426 29 C 10.815182 11.815287 11.665511 10.477008 9.343006 30 C 10.302541 11.402472 11.416101 10.322965 9.100163 31 C 8.948754 10.073461 10.149161 9.108175 7.852510 32 H 7.815852 8.242072 7.950295 7.184492 6.700588 33 H 9.035526 9.985551 10.025946 9.115921 8.071015 34 H 5.062073 5.956871 5.803971 4.688172 3.491400 35 H 6.792809 8.061770 8.390947 7.536505 6.162988 36 H 2.928674 4.247716 5.268745 5.282523 4.286718 37 H 1.085126 2.132838 3.389008 3.875156 3.404199 38 H 2.146710 1.084740 2.159288 3.410550 3.874427 39 H 3.875190 3.410961 2.158359 1.084933 2.147889 40 H 3.397282 3.873962 3.394091 2.143032 1.084273 41 H 8.212308 9.000844 8.618023 7.341238 6.361099 42 H 11.892902 12.881347 12.702243 11.493376 10.382080 43 H 11.036323 12.187783 12.284418 11.237850 9.983216 44 H 7.035887 8.187832 8.496137 7.721454 6.491079 45 H 5.359394 6.454640 6.748190 6.029689 4.843218 46 H 6.456318 7.446057 7.328016 6.173923 4.942514 47 H 6.804729 7.963918 8.122282 7.160036 5.846626 48 H 7.841278 8.945668 8.947659 7.837142 6.554255 26 27 28 29 30 26 C 0.000000 27 C 1.395491 0.000000 28 C 2.409827 1.386361 0.000000 29 C 2.827347 2.429048 1.386134 0.000000 30 C 2.444584 2.786176 2.382766 1.390422 0.000000 31 C 1.395792 2.379926 2.723795 2.395074 1.385002 32 H 5.618665 5.615415 6.430271 7.179160 7.181627 33 H 3.094713 3.610892 4.009943 3.993852 3.520887 34 H 3.196861 3.617822 5.003328 5.882550 5.636213 35 H 2.775746 4.047778 5.009808 5.072637 4.126598 36 H 7.291481 8.295942 9.588892 10.028504 9.222681 37 H 8.311625 9.114228 10.485831 11.137397 10.499967 38 H 10.019464 10.592526 11.977703 12.811905 12.352634 39 H 8.101841 8.127549 9.409812 10.549241 10.537694 40 H 5.854728 6.074717 7.416766 8.433676 8.283441 41 H 2.146832 1.082788 2.148204 3.404867 3.868883 42 H 3.911399 3.405223 2.147618 1.084265 2.164374 43 H 3.411521 3.870027 3.380788 2.164264 1.084400 44 H 2.742791 3.999137 4.937097 4.986342 4.044740 45 H 3.461222 4.491806 5.715445 6.134055 5.426833 46 H 3.317357 3.634701 4.723427 5.442356 5.236014 47 H 4.011296 4.717015 5.638235 5.976499 5.436805 48 H 2.670910 3.184140 3.928811 4.251644 3.876011 31 32 33 34 35 31 C 0.000000 32 H 6.449654 0.000000 33 H 3.032939 4.166154 0.000000 34 H 4.433342 4.994776 4.926831 0.000000 35 H 2.856438 7.121856 4.770611 3.474649 0.000000 36 H 7.860702 8.700982 8.540648 5.182584 5.204424 37 H 9.122544 8.291477 9.228843 5.592332 6.804764 38 H 11.007901 8.999925 10.831369 6.981659 8.929900 39 H 9.401026 7.223645 9.378392 4.981571 8.076072 40 H 7.094918 6.340615 7.476465 2.706130 5.622476 41 H 3.368278 5.289767 4.184672 3.180271 4.521019 42 H 3.389516 7.957914 4.761653 6.937264 6.080515 43 H 2.135498 7.962532 4.028386 6.555883 4.602090 44 H 2.797858 5.160700 2.706718 3.622191 2.558307 45 H 4.099854 4.592534 3.800035 2.528450 3.027031 46 H 4.259286 7.389319 6.196614 2.656053 3.062757 47 H 4.455554 8.578608 6.800029 3.880126 2.514801 48 H 3.091047 7.872495 5.689313 3.755155 2.477859 36 37 38 39 40 36 H 0.000000 37 H 2.310844 0.000000 38 H 4.708747 2.457320 0.000000 39 H 6.296568 4.960045 4.306133 0.000000 40 H 4.757645 4.300138 4.958683 2.473698 0.000000 41 H 8.182668 8.772594 10.048409 7.273875 5.375966 42 H 11.093507 12.221137 13.883045 11.523647 9.452817 43 H 9.742486 11.150415 13.106205 11.504739 9.208813 44 H 6.010642 7.052785 8.996118 8.235851 6.050887 45 H 4.805682 5.469473 7.275962 6.601618 4.533760 46 H 5.806287 6.887681 8.470423 6.403405 4.065141 47 H 5.380717 6.985112 8.892026 7.581197 5.190040 48 H 6.705194 8.117705 9.934415 8.104756 5.717074 41 42 43 44 45 41 H 0.000000 42 H 4.289873 0.000000 43 H 4.952808 2.523334 0.000000 44 H 4.488351 5.986572 4.517753 0.000000 45 H 4.570670 7.192802 6.074787 1.771739 0.000000 46 H 3.458280 6.398963 6.078473 4.754708 4.398887 47 H 4.869311 6.892985 6.027684 4.903705 4.821917 48 H 3.534258 5.149810 4.580230 4.411296 4.737465 46 47 48 46 H 0.000000 47 H 1.775921 0.000000 48 H 1.775024 1.771236 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306663 0.0731924 0.0660021 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.9302878524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.045428 -0.016697 0.021678 Rot= 0.999999 0.000659 0.000486 -0.000872 Ang= 0.14 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1356 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2514 507. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75158000 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001057201 -0.000505107 -0.000533294 2 9 0.000064002 -0.000624119 -0.000225494 3 9 0.000877521 -0.000317862 -0.000474143 4 8 0.002880205 0.002637165 -0.003613266 5 7 0.002799205 0.000781840 0.001089566 6 7 -0.000444210 -0.001362602 0.001261080 7 7 0.000758046 0.001466873 -0.000638176 8 7 -0.001128920 -0.001149541 0.001356329 9 7 -0.000139570 -0.000205412 0.000209369 10 6 -0.002560167 -0.000135642 -0.001631250 11 6 -0.000044453 -0.000514141 0.000524912 12 6 -0.000365600 -0.000146209 -0.000462996 13 6 -0.000262754 0.000173774 0.000055397 14 6 0.000591882 -0.000011585 -0.000581201 15 6 -0.000261238 -0.000006106 -0.000116105 16 6 -0.002829639 0.001249283 0.000122125 17 6 0.000500619 0.000047087 -0.000225309 18 6 0.000197697 -0.000321830 0.000958425 19 6 0.000469868 0.000332534 -0.000330700 20 6 0.000189153 -0.000102533 -0.000024568 21 6 -0.000124532 0.000101373 -0.000298286 22 6 0.000440472 -0.000226638 0.000058046 23 6 -0.000598155 0.000016244 0.000142328 24 6 0.000361373 -0.000215089 0.000243906 25 6 -0.000475507 0.000294617 0.000116571 26 6 0.000011974 -0.000467098 0.000348139 27 6 -0.000094410 -0.000191366 0.000118044 28 6 -0.001315522 0.000477523 0.000906194 29 6 0.000500544 -0.000162928 -0.000332015 30 6 -0.000080783 -0.000020719 0.000111884 31 6 -0.000619750 0.000073398 0.000299960 32 1 -0.000230995 -0.000066935 -0.000096590 33 1 0.000331067 0.000280460 0.000060834 34 1 -0.000654993 -0.001533348 0.002004970 35 1 -0.000139554 0.000150840 -0.000148444 36 1 -0.000007979 0.000058879 -0.000117961 37 1 0.000024055 -0.000056630 -0.000022202 38 1 0.000000868 0.000001352 -0.000088733 39 1 -0.000106176 0.000027120 0.000038032 40 1 0.000088992 -0.000171560 0.000062665 41 1 0.000078062 -0.000084425 0.000037343 42 1 -0.000131855 0.000042225 0.000048185 43 1 0.000034460 0.000005076 -0.000052973 44 1 0.000389289 0.000326599 0.000001457 45 1 0.000186673 0.000099487 -0.000217720 46 1 -0.000072920 0.000002151 -0.000001820 47 1 -0.000100607 -0.000092357 -0.000016150 48 1 -0.000042942 0.000045884 0.000073637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613266 RMS 0.000781338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166496 RMS 0.000640791 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.36D-04 DEPred=-4.45D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8133D-01 Trust test= 5.30D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00257 0.00333 0.00498 0.00748 Eigenvalues --- 0.01088 0.01177 0.01286 0.01377 0.01488 Eigenvalues --- 0.01694 0.01710 0.01721 0.01727 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02169 0.02182 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02226 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02268 0.02279 0.02358 Eigenvalues --- 0.02472 0.02522 0.02557 0.04221 0.04405 Eigenvalues --- 0.04661 0.05170 0.05392 0.05584 0.05627 Eigenvalues --- 0.05837 0.06607 0.07231 0.09540 0.12723 Eigenvalues --- 0.15382 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16383 Eigenvalues --- 0.17268 0.17532 0.18752 0.21984 0.22103 Eigenvalues --- 0.22367 0.22856 0.23427 0.23525 0.23662 Eigenvalues --- 0.23820 0.24394 0.24526 0.24716 0.24990 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26066 0.27383 0.29169 0.29410 Eigenvalues --- 0.30632 0.31289 0.33242 0.34057 0.34401 Eigenvalues --- 0.34487 0.34512 0.34555 0.34573 0.35003 Eigenvalues --- 0.35334 0.35419 0.35433 0.35454 0.35483 Eigenvalues --- 0.35506 0.35657 0.35817 0.35853 0.35936 Eigenvalues --- 0.36173 0.38882 0.41010 0.41708 0.42457 Eigenvalues --- 0.42960 0.43173 0.44894 0.45503 0.45797 Eigenvalues --- 0.46739 0.46759 0.47003 0.47084 0.47614 Eigenvalues --- 0.47801 0.48129 0.48234 0.49096 0.51907 Eigenvalues --- 0.52471 0.53941 0.54470 0.56793 0.59227 Eigenvalues --- 0.62089 0.64097 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.86264130D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96283 0.03717 Iteration 1 RMS(Cart)= 0.06580364 RMS(Int)= 0.00076192 Iteration 2 RMS(Cart)= 0.00133847 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28301 -0.00107 0.00007 -0.00317 -0.00310 3.27991 R2 3.23727 0.00015 0.00011 -0.00146 -0.00136 3.23591 R3 2.55704 -0.00035 0.00013 -0.00240 -0.00227 2.55477 R4 2.53522 0.00104 -0.00023 0.00472 0.00449 2.53972 R5 2.64802 0.00082 -0.00021 0.00441 0.00420 2.65222 R6 1.84252 0.00255 -0.00010 0.00481 0.00471 1.84722 R7 2.55016 -0.00123 -0.00011 0.00023 0.00012 2.55028 R8 2.54146 0.00025 0.00021 -0.00286 -0.00265 2.53881 R9 2.72847 0.00075 -0.00023 0.00480 0.00457 2.73304 R10 2.49560 0.00001 -0.00002 0.00034 0.00031 2.49592 R11 2.56499 -0.00001 -0.00003 0.00044 0.00041 2.56540 R12 2.49710 -0.00081 -0.00029 0.00365 0.00335 2.50045 R13 2.46288 0.00136 -0.00005 0.00226 0.00221 2.46509 R14 2.60322 0.00036 -0.00004 0.00111 0.00107 2.60429 R15 2.19673 0.00011 -0.00005 0.00084 0.00079 2.19752 R16 2.04484 -0.00025 -0.00005 0.00032 0.00027 2.04511 R17 2.04322 -0.00014 0.00001 -0.00047 -0.00045 2.04277 R18 2.93418 0.00048 0.00001 0.00093 0.00095 2.93513 R19 2.06193 -0.00010 0.00007 -0.00132 -0.00124 2.06069 R20 2.06246 -0.00026 0.00004 -0.00108 -0.00105 2.06141 R21 2.95330 0.00225 0.00013 0.00356 0.00369 2.95700 R22 2.88115 -0.00120 -0.00009 -0.00129 -0.00138 2.87977 R23 2.89640 0.00008 0.00000 0.00017 0.00017 2.89657 R24 2.83924 0.00200 0.00002 0.00375 0.00378 2.84301 R25 2.06629 0.00023 0.00006 -0.00051 -0.00045 2.06584 R26 2.06448 -0.00006 -0.00002 0.00027 0.00024 2.06472 R27 2.06497 0.00013 0.00004 -0.00036 -0.00032 2.06465 R28 2.06526 -0.00006 -0.00001 -0.00003 -0.00004 2.06522 R29 2.59118 -0.00060 -0.00002 -0.00055 -0.00057 2.59061 R30 2.04229 -0.00011 -0.00003 0.00025 0.00022 2.04251 R31 2.77532 0.00024 0.00002 0.00010 0.00013 2.77545 R32 2.69951 0.00010 0.00010 -0.00130 -0.00121 2.69830 R33 2.65045 -0.00013 -0.00010 0.00128 0.00118 2.65164 R34 2.64976 -0.00018 -0.00012 0.00150 0.00139 2.65115 R35 2.61598 0.00027 0.00001 0.00015 0.00017 2.61615 R36 2.05059 -0.00005 0.00003 -0.00052 -0.00049 2.05010 R37 2.65032 -0.00037 -0.00010 0.00096 0.00086 2.65118 R38 2.04986 -0.00009 0.00000 -0.00023 -0.00022 2.04964 R39 2.64799 -0.00020 -0.00008 0.00095 0.00087 2.64886 R40 2.61771 0.00030 0.00003 0.00003 0.00006 2.61777 R41 2.05023 -0.00012 -0.00001 -0.00011 -0.00012 2.05011 R42 2.04898 -0.00005 0.00000 -0.00011 -0.00011 2.04887 R43 2.63710 -0.00040 -0.00006 0.00028 0.00023 2.63732 R44 2.63766 -0.00008 -0.00001 0.00002 0.00002 2.63768 R45 2.61984 -0.00027 0.00001 -0.00054 -0.00053 2.61931 R46 2.04617 0.00012 0.00001 0.00013 0.00013 2.04630 R47 2.61941 -0.00011 0.00001 -0.00028 -0.00028 2.61914 R48 2.62752 0.00024 0.00001 0.00017 0.00018 2.62770 R49 2.04896 -0.00005 -0.00001 0.00005 0.00004 2.04901 R50 2.61727 0.00007 -0.00002 0.00049 0.00047 2.61774 R51 2.04922 -0.00000 0.00001 -0.00013 -0.00013 2.04909 A1 1.56377 0.00081 -0.00003 0.00237 0.00234 1.56611 A2 1.85604 0.00007 0.00037 -0.00534 -0.00497 1.85107 A3 1.91080 0.00102 0.00011 0.00091 0.00102 1.91182 A4 2.10802 -0.00039 -0.00029 0.00345 0.00316 2.11118 A5 2.26329 -0.00063 0.00017 -0.00416 -0.00399 2.25930 A6 1.79327 -0.00187 -0.00034 -0.00009 -0.00043 1.79284 A7 1.78926 -0.00164 -0.00022 -0.00117 -0.00138 1.78788 A8 1.95789 0.00113 0.00015 0.00117 0.00131 1.95920 A9 2.00407 0.00211 0.00038 0.00022 0.00060 2.00467 A10 2.12502 -0.00112 -0.00019 -0.00043 -0.00062 2.12440 A11 2.15407 -0.00100 -0.00020 0.00020 0.00000 2.15408 A12 1.92737 0.00037 0.00006 0.00015 0.00020 1.92757 A13 2.14410 0.00022 0.00007 0.00015 0.00021 2.14431 A14 2.21167 -0.00060 -0.00012 -0.00036 -0.00049 2.21118 A15 1.96176 0.00105 0.00015 0.00086 0.00101 1.96277 A16 1.90471 -0.00061 0.00015 -0.00366 -0.00352 1.90119 A17 1.85861 -0.00044 -0.00027 0.00101 0.00073 1.85934 A18 1.92759 0.00019 -0.00011 0.00456 0.00446 1.93205 A19 1.91450 -0.00043 -0.00004 -0.00166 -0.00170 1.91280 A20 1.89439 0.00020 0.00012 -0.00136 -0.00124 1.89315 A21 1.91924 -0.00083 0.00012 -0.00193 -0.00182 1.91742 A22 1.91708 0.00229 0.00031 0.00955 0.00987 1.92694 A23 1.87520 -0.00091 -0.00030 -0.00264 -0.00292 1.87227 A24 1.90717 -0.00014 0.00017 -0.00080 -0.00064 1.90654 A25 1.91244 0.00134 -0.00004 0.00168 0.00163 1.91407 A26 1.93257 -0.00175 -0.00027 -0.00588 -0.00615 1.92642 A27 1.94331 -0.00072 -0.00005 0.00263 0.00253 1.94584 A28 1.91711 0.00317 0.00044 0.01210 0.01252 1.92963 A29 1.89067 -0.00100 -0.00021 -0.00540 -0.00559 1.88507 A30 1.91302 -0.00117 -0.00004 0.00144 0.00132 1.91435 A31 1.90600 0.00060 -0.00002 -0.00482 -0.00484 1.90115 A32 1.89289 -0.00089 -0.00013 -0.00639 -0.00650 1.88639 A33 1.92261 0.00005 -0.00014 0.00246 0.00232 1.92493 A34 1.92644 0.00006 0.00016 -0.00220 -0.00204 1.92440 A35 1.93079 -0.00011 -0.00004 0.00011 0.00007 1.93086 A36 1.89754 -0.00004 0.00005 -0.00081 -0.00077 1.89677 A37 1.89594 0.00004 -0.00009 0.00162 0.00152 1.89746 A38 1.88968 -0.00000 0.00007 -0.00120 -0.00113 1.88854 A39 1.98370 -0.00131 -0.00007 -0.00219 -0.00229 1.98141 A40 2.13951 -0.00078 -0.00017 0.00030 0.00009 2.13960 A41 2.15992 0.00209 0.00023 0.00174 0.00193 2.16185 A42 1.92682 0.00021 0.00004 -0.00037 -0.00034 1.92648 A43 2.10835 -0.00019 0.00007 -0.00153 -0.00145 2.10690 A44 2.24775 -0.00003 -0.00011 0.00187 0.00176 2.24952 A45 1.99251 -0.00084 -0.00009 -0.00094 -0.00104 1.99147 A46 2.08680 0.00068 0.00003 0.00132 0.00135 2.08815 A47 2.20378 0.00015 0.00005 -0.00035 -0.00030 2.20348 A48 2.11546 -0.00019 0.00007 -0.00153 -0.00147 2.11399 A49 2.09182 0.00040 0.00002 0.00077 0.00079 2.09261 A50 2.07590 -0.00020 -0.00008 0.00077 0.00068 2.07658 A51 2.10795 0.00010 0.00005 -0.00046 -0.00042 2.10754 A52 2.09866 -0.00005 -0.00010 0.00142 0.00132 2.09997 A53 2.07642 -0.00005 0.00005 -0.00092 -0.00087 2.07555 A54 2.08999 0.00004 0.00009 -0.00133 -0.00124 2.08875 A55 2.09969 -0.00003 0.00011 -0.00177 -0.00166 2.09802 A56 2.09347 -0.00001 -0.00020 0.00311 0.00291 2.09638 A57 2.09327 0.00015 0.00007 -0.00063 -0.00056 2.09271 A58 2.09531 -0.00011 0.00013 -0.00221 -0.00209 2.09322 A59 2.09460 -0.00004 -0.00019 0.00284 0.00265 2.09725 A60 2.08967 0.00000 0.00015 -0.00226 -0.00211 2.08755 A61 2.09350 0.00000 -0.00020 0.00300 0.00281 2.09631 A62 2.10001 -0.00000 0.00005 -0.00074 -0.00070 2.09931 A63 2.10820 0.00010 -0.00001 0.00047 0.00046 2.10866 A64 2.08206 0.00011 -0.00011 0.00225 0.00214 2.08420 A65 2.09289 -0.00022 0.00012 -0.00273 -0.00261 2.09028 A66 2.10130 -0.00028 -0.00013 0.00128 0.00113 2.10243 A67 2.13975 -0.00008 0.00004 -0.00072 -0.00070 2.13905 A68 2.04199 0.00036 0.00008 -0.00037 -0.00030 2.04169 A69 2.09536 -0.00020 -0.00001 -0.00058 -0.00058 2.09477 A70 2.08603 0.00010 -0.00009 0.00172 0.00163 2.08766 A71 2.10180 0.00009 0.00010 -0.00114 -0.00105 2.10075 A72 2.07111 -0.00023 0.00009 -0.00195 -0.00186 2.06924 A73 2.07656 -0.00001 -0.00002 0.00031 0.00029 2.07685 A74 2.13552 0.00023 -0.00007 0.00164 0.00157 2.13709 A75 2.06340 -0.00013 0.00006 -0.00124 -0.00118 2.06222 A76 2.09914 0.00021 -0.00013 0.00274 0.00260 2.10174 A77 2.12065 -0.00008 0.00007 -0.00150 -0.00143 2.11922 A78 2.08219 -0.00004 -0.00001 0.00019 0.00017 2.08236 A79 2.12027 -0.00004 0.00008 -0.00147 -0.00140 2.11888 A80 2.08073 0.00009 -0.00007 0.00129 0.00122 2.08195 A81 2.08274 -0.00010 0.00007 -0.00135 -0.00129 2.08145 A82 2.05252 0.00032 -0.00001 0.00103 0.00100 2.05352 A83 2.14792 -0.00022 -0.00006 0.00036 0.00030 2.14822 A84 3.14655 -0.00046 -0.00026 -0.01362 -0.01387 3.13267 A85 3.13635 0.00039 0.00031 0.00989 0.01020 3.14655 D1 -0.00369 0.00024 0.00011 0.00929 0.00939 0.00570 D2 3.12759 -0.00020 -0.00034 -0.00653 -0.00686 3.12074 D3 0.00933 -0.00016 -0.00007 -0.00650 -0.00658 0.00275 D4 -3.11002 -0.00007 0.00010 -0.00534 -0.00525 -3.11527 D5 1.23505 0.00036 -0.00200 0.04676 0.04477 1.27982 D6 -0.86444 -0.00039 -0.00248 0.04294 0.04045 -0.82399 D7 -2.96781 0.00096 -0.00215 0.04614 0.04399 -2.92383 D8 0.00422 -0.00003 0.00004 -0.00203 -0.00200 0.00223 D9 3.10055 0.00004 0.00002 0.00188 0.00191 3.10246 D10 -0.00421 -0.00006 -0.00012 0.00089 0.00078 -0.00343 D11 -3.13642 0.00011 -0.00026 0.00743 0.00717 -3.12925 D12 -3.09527 -0.00016 -0.00008 -0.00375 -0.00382 -3.09909 D13 0.05570 0.00001 -0.00023 0.00279 0.00257 0.05827 D14 -1.58697 0.00034 -0.00040 0.01567 0.01526 -1.57171 D15 2.55160 -0.00018 -0.00047 0.01187 0.01140 2.56299 D16 0.50989 0.00014 -0.00054 0.01478 0.01424 0.52413 D17 1.49917 0.00048 -0.00043 0.02067 0.02023 1.51940 D18 -0.64545 -0.00004 -0.00050 0.01687 0.01637 -0.62908 D19 -2.68716 0.00027 -0.00057 0.01978 0.01921 -2.66794 D20 -0.00302 0.00011 0.00005 0.00259 0.00265 -0.00037 D21 3.13199 0.00001 0.00001 0.00017 0.00017 3.13217 D22 0.00061 -0.00014 -0.00012 -0.00209 -0.00220 -0.00160 D23 -3.13428 -0.00004 -0.00007 0.00039 0.00032 -3.13396 D24 0.00218 0.00011 0.00013 0.00064 0.00078 0.00295 D25 3.13393 -0.00006 0.00029 -0.00621 -0.00591 3.12802 D26 -0.00308 -0.00024 -0.00012 -0.00934 -0.00945 -0.01253 D27 -3.13423 0.00023 0.00034 0.00671 0.00705 -3.12718 D28 0.01064 0.00010 0.00006 0.00420 0.00426 0.01491 D29 3.13829 0.00010 -0.00004 0.00557 0.00552 -3.13938 D30 0.93577 -0.00118 -0.00235 0.00389 0.00154 0.93731 D31 3.04124 0.00103 -0.00178 0.01395 0.01217 3.05341 D32 -1.12163 -0.00038 -0.00204 0.00725 0.00521 -1.11642 D33 3.06747 -0.00109 -0.00213 0.00307 0.00094 3.06841 D34 -1.11024 0.00112 -0.00156 0.01313 0.01157 -1.09867 D35 1.01007 -0.00029 -0.00182 0.00643 0.00461 1.01468 D36 -1.12842 -0.00101 -0.00208 0.00319 0.00111 -1.12731 D37 0.97705 0.00121 -0.00151 0.01325 0.01174 0.98879 D38 3.09737 -0.00020 -0.00176 0.00655 0.00478 3.10215 D39 -1.05413 0.00040 0.00082 0.03432 0.03514 -1.01899 D40 1.06826 0.00060 0.00104 0.04612 0.04719 1.11546 D41 3.13294 0.00074 0.00101 0.04214 0.04316 -3.10709 D42 3.12226 0.00009 0.00036 0.03127 0.03162 -3.12931 D43 -1.03854 0.00029 0.00059 0.04307 0.04368 -0.99486 D44 1.02614 0.00043 0.00055 0.03909 0.03964 1.06579 D45 1.01417 -0.00037 0.00048 0.03342 0.03388 1.04805 D46 3.13656 -0.00018 0.00070 0.04522 0.04594 -3.10069 D47 -1.08194 -0.00003 0.00067 0.04124 0.04190 -1.04005 D48 -0.00271 0.00036 -0.00093 -0.03131 -0.03223 -0.03494 D49 -3.12538 0.00012 -0.00081 -0.04343 -0.04424 3.11357 D50 2.08197 -0.00042 -0.00098 -0.03423 -0.03521 2.04676 D51 -1.04070 -0.00066 -0.00086 -0.04636 -0.04722 -1.08792 D52 -2.09625 -0.00084 -0.00097 -0.03788 -0.03885 -2.13511 D53 1.06426 -0.00108 -0.00085 -0.05001 -0.05086 1.01340 D54 0.99932 0.00134 -0.00003 0.01335 0.01332 1.01263 D55 3.09496 0.00136 0.00003 0.01252 0.01255 3.10750 D56 -1.09712 0.00132 0.00020 0.00967 0.00986 -1.08726 D57 -1.12545 -0.00138 -0.00053 -0.00462 -0.00514 -1.13059 D58 0.97019 -0.00136 -0.00047 -0.00545 -0.00591 0.96428 D59 3.06130 -0.00140 -0.00031 -0.00830 -0.00860 3.05270 D60 3.08635 0.00004 -0.00034 0.00517 0.00483 3.09118 D61 -1.10119 0.00006 -0.00027 0.00433 0.00406 -1.09713 D62 0.98991 0.00003 -0.00011 0.00148 0.00137 0.99129 D63 2.38318 -0.00002 -0.00096 0.00690 0.00592 2.38910 D64 -0.76977 -0.00052 -0.00146 -0.01056 -0.01205 -0.78182 D65 -1.75960 0.00039 -0.00075 0.01904 0.01830 -1.74130 D66 1.37064 -0.00012 -0.00126 0.00158 0.00033 1.37097 D67 0.31988 -0.00010 -0.00088 0.01025 0.00938 0.32926 D68 -2.83307 -0.00060 -0.00138 -0.00721 -0.00859 -2.84165 D69 -0.01321 0.00009 0.00002 0.00284 0.00286 -0.01034 D70 -3.13975 0.00008 0.00014 0.00136 0.00149 -3.13826 D71 3.10387 -0.00002 -0.00016 0.00151 0.00134 3.10522 D72 -0.02267 -0.00002 -0.00005 0.00002 -0.00002 -0.02270 D73 2.86458 -0.00003 -0.00004 -0.00088 -0.00092 2.86366 D74 -0.27844 -0.00003 -0.00012 0.00015 0.00003 -0.27842 D75 -0.29280 -0.00003 -0.00016 0.00066 0.00050 -0.29230 D76 2.84736 -0.00004 -0.00024 0.00169 0.00145 2.84881 D77 3.12846 0.00003 -0.00011 0.00275 0.00264 3.13110 D78 -0.03189 0.00003 -0.00025 0.00458 0.00433 -0.02756 D79 -0.01172 0.00004 -0.00003 0.00173 0.00170 -0.01002 D80 3.11112 0.00003 -0.00017 0.00355 0.00339 3.11451 D81 -3.13181 -0.00003 0.00012 -0.00277 -0.00265 -3.13446 D82 0.00159 -0.00006 0.00018 -0.00454 -0.00436 -0.00278 D83 0.00838 -0.00003 0.00004 -0.00176 -0.00172 0.00666 D84 -3.14140 -0.00007 0.00010 -0.00353 -0.00343 3.13835 D85 0.00681 -0.00001 -0.00002 -0.00000 -0.00002 0.00679 D86 3.13905 -0.00002 -0.00006 0.00027 0.00021 3.13926 D87 -3.11626 -0.00000 0.00012 -0.00183 -0.00171 -3.11798 D88 0.01597 -0.00001 0.00008 -0.00156 -0.00148 0.01449 D89 3.14015 -0.00004 0.00005 -0.00201 -0.00196 3.13818 D90 0.00155 -0.00003 0.00006 -0.00172 -0.00166 -0.00011 D91 0.00787 -0.00003 0.00009 -0.00226 -0.00217 0.00570 D92 -3.13072 -0.00002 0.00009 -0.00196 -0.00187 -3.13259 D93 3.13976 0.00005 -0.00004 0.00198 0.00194 -3.14149 D94 0.00216 0.00004 -0.00010 0.00281 0.00271 0.00487 D95 -0.00483 0.00003 -0.00004 0.00168 0.00164 -0.00319 D96 3.14075 0.00003 -0.00011 0.00252 0.00241 -3.14003 D97 -0.00021 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13356 0.00003 -0.00006 0.00182 0.00176 -3.13180 D99 3.13738 0.00000 0.00006 -0.00076 -0.00070 3.13668 D100 0.00403 0.00004 0.00000 0.00099 0.00100 0.00503 D101 -3.12506 -0.00003 0.00010 -0.00413 -0.00404 -3.12910 D102 0.01622 -0.00011 -0.00018 -0.00238 -0.00257 0.01366 D103 -0.00136 0.00019 -0.00001 0.00733 0.00732 0.00596 D104 3.13993 0.00011 -0.00029 0.00908 0.00879 -3.13447 D105 -0.01203 -0.00022 -0.00017 -0.00186 -0.00204 -0.01407 D106 3.12363 0.00008 -0.00010 0.00557 0.00546 3.12909 D107 -3.13530 -0.00045 -0.00006 -0.01362 -0.01367 3.13421 D108 0.00035 -0.00015 0.00002 -0.00619 -0.00617 -0.00582 D109 -3.14138 -0.00008 0.00004 -0.00336 -0.00333 3.13848 D110 0.00137 -0.00010 0.00000 -0.00366 -0.00366 -0.00229 D111 0.00052 -0.00000 0.00032 -0.00513 -0.00481 -0.00429 D112 -3.13991 -0.00003 0.00028 -0.00542 -0.00514 3.13813 D113 -3.14072 -0.00006 -0.00003 -0.00193 -0.00197 3.14050 D114 0.00009 0.00003 -0.00007 0.00170 0.00164 0.00173 D115 -0.00029 -0.00004 0.00000 -0.00164 -0.00163 -0.00192 D116 3.14052 0.00005 -0.00003 0.00200 0.00198 -3.14069 D117 -0.00073 0.00009 0.00000 0.00291 0.00291 0.00218 D118 3.14146 0.00014 0.00002 0.00445 0.00447 -3.13726 D119 -3.14153 -0.00001 0.00004 -0.00078 -0.00074 3.14092 D120 0.00066 0.00005 0.00006 0.00076 0.00082 0.00148 D121 3.13646 0.00030 0.00006 0.00837 0.00843 -3.13829 D122 0.00070 0.00001 -0.00001 0.00107 0.00106 0.00176 D123 -0.00572 0.00025 0.00004 0.00687 0.00691 0.00119 D124 -3.14147 -0.00005 -0.00003 -0.00043 -0.00047 3.14125 Item Value Threshold Converged? Maximum Force 0.003166 0.000002 NO RMS Force 0.000641 0.000001 NO Maximum Displacement 0.284989 0.000006 NO RMS Displacement 0.065604 0.000004 NO Predicted change in Energy=-3.040911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971680 7.916237 6.646442 2 9 0 -2.027149 10.774235 2.850079 3 9 0 2.344961 9.503312 -0.087240 4 8 0 1.101589 8.376319 4.407287 5 7 0 1.159678 11.138238 5.098548 6 7 0 2.189566 10.843198 5.919262 7 7 0 2.741099 12.551050 4.550326 8 7 0 -0.482367 7.369987 6.483408 9 7 0 3.733692 4.317714 12.057597 10 6 0 3.111884 11.715017 5.553576 11 6 0 1.506026 12.153891 4.290193 12 6 0 -0.064825 10.369524 5.135302 13 6 0 -0.035921 9.160556 4.160622 14 6 0 -1.336172 8.311637 4.353497 15 6 0 -1.353001 7.091655 3.425683 16 6 0 -1.466739 7.862630 5.783441 17 6 0 -2.199642 7.242657 8.018471 18 6 0 -0.872066 7.020798 7.758339 19 6 0 2.958629 4.779860 11.324124 20 6 0 0.111663 6.450812 8.688114 21 6 0 -0.143326 6.390543 10.066620 22 6 0 0.784210 5.840392 10.934714 23 6 0 1.996745 5.344505 10.432612 24 6 0 2.267743 5.405642 9.058703 25 6 0 1.329836 5.954933 8.199889 26 6 0 0.062526 9.661544 2.724786 27 6 0 1.173437 9.347622 1.940529 28 6 0 1.260516 9.820473 0.640509 29 6 0 0.273160 10.606370 0.067399 30 6 0 -0.841880 10.922856 0.835554 31 6 0 -0.926881 10.449661 2.134697 32 1 0 4.081230 11.752758 6.033324 33 1 0 0.835030 12.571659 3.552788 34 1 0 0.927926 7.904114 5.245371 35 1 0 -2.193282 8.948041 4.118075 36 1 0 -2.759584 7.029991 8.918179 37 1 0 -1.067330 6.790430 10.470655 38 1 0 0.578883 5.800281 11.998967 39 1 0 3.205042 5.020598 8.671200 40 1 0 1.532956 5.995197 7.135633 41 1 0 1.963584 8.733077 2.353546 42 1 0 0.374727 10.957901 -0.953282 43 1 0 -1.647387 11.530632 0.438634 44 1 0 -0.903196 11.028501 4.907247 45 1 0 -0.175692 10.011090 6.159602 46 1 0 -0.476372 6.465326 3.607386 47 1 0 -2.251506 6.495312 3.601081 48 1 0 -1.349700 7.404235 2.378475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844860 0.000000 3 F 8.725133 5.418343 0.000000 4 O 4.670868 4.238385 4.797589 0.000000 5 N 5.463093 3.917139 5.565095 2.847703 0.000000 6 N 5.977821 5.215873 6.156095 3.091157 1.349552 7 N 7.649251 5.365082 5.563511 4.487408 2.190315 8 N 2.553751 5.213093 7.464468 2.798554 4.337495 9 N 9.337664 12.635361 13.278406 9.051380 10.078366 10 C 7.254987 5.882486 6.107260 4.062286 2.085865 11 C 6.599960 4.057179 5.185682 3.800964 1.343483 12 C 4.092916 3.039203 5.816557 2.421445 1.446264 13 C 4.043057 2.878624 4.881640 1.403496 2.494070 14 C 2.844086 2.966835 5.889905 2.439213 3.843702 15 C 3.697749 3.787769 5.641954 2.939204 5.048452 16 C 1.735652 4.170866 7.189284 2.958714 4.254028 17 C 1.712372 6.262115 9.563814 5.022347 5.914942 18 C 2.538996 6.285979 8.835455 4.118532 5.306203 19 C 8.178394 11.515206 12.365550 8.014097 9.078711 20 C 3.977801 7.572924 9.555743 4.797189 5.996273 21 C 4.693074 8.651243 10.907877 6.125453 6.994295 22 C 6.066722 9.879670 11.719062 7.009919 7.891070 23 C 6.755304 10.157190 11.317430 6.804245 7.919613 24 C 6.290759 9.263634 10.022232 5.640967 7.055019 25 C 4.976238 7.944526 9.071824 4.505446 6.042675 26 C 5.256604 2.370765 3.625195 2.358445 3.003184 27 C 6.432455 3.620257 2.347031 2.652072 3.630370 28 C 7.590048 4.074384 1.343961 4.037258 4.649815 29 C 7.813425 3.614264 2.352235 4.949146 5.136269 30 C 6.880568 2.342063 3.608685 4.797833 4.714419 31 C 5.563747 1.351928 4.066637 3.684848 3.689482 32 H 8.052226 6.957216 6.748032 4.787754 3.128403 33 H 6.762743 3.452044 4.994441 4.289767 2.132948 34 H 4.143678 4.765238 5.744751 0.977508 3.245740 35 H 2.839571 2.229439 6.211977 3.356589 4.123182 36 H 2.447694 7.167821 10.642897 6.088465 6.843090 37 H 4.417986 8.652465 11.422461 6.632021 7.261029 38 H 6.762639 10.734700 12.763537 8.033854 8.743391 39 H 7.115916 9.714197 9.876474 5.819479 7.373797 40 H 4.921528 7.340268 8.070695 3.646874 5.544360 41 H 6.591890 4.509859 2.587692 2.255695 3.737125 42 H 8.843413 4.502033 2.597629 5.994046 6.105188 43 H 7.304415 2.555664 4.508372 5.766868 5.454208 44 H 4.121846 2.357937 6.149929 3.362022 2.074629 45 H 3.527460 3.868234 6.755337 2.715609 2.044385 46 H 4.191368 4.641672 5.553336 2.604169 5.170719 47 H 3.436845 4.350118 6.616592 3.928283 5.952760 48 H 4.594400 3.469619 4.912881 3.327138 5.257239 6 7 8 9 10 6 N 0.000000 7 N 2.257197 0.000000 8 N 4.418221 6.400856 0.000000 9 N 9.090953 11.186250 7.626474 0.000000 10 C 1.320782 1.357551 5.715112 9.869600 0.000000 11 C 2.199775 1.323182 5.625801 11.256142 2.089864 12 C 2.433360 3.602009 3.314959 9.948432 3.475167 13 C 3.298013 4.399904 2.966612 10.001266 4.286521 14 C 4.614244 5.885194 2.480365 10.050279 5.727861 15 C 5.730776 6.916030 3.191419 10.396111 6.770421 16 C 4.719195 6.419328 1.304469 8.886841 5.988115 17 C 6.052745 8.038532 2.306873 7.750759 7.368176 18 C 5.231304 7.343706 1.378132 6.855894 6.539765 19 C 8.158925 10.311308 6.479332 1.162877 9.023254 20 C 5.592609 7.826119 2.461399 5.387264 6.821914 21 C 6.516832 8.757926 3.730103 4.826166 7.701557 22 C 7.222039 9.466930 4.874218 3.504120 8.299755 23 C 7.116399 9.332184 5.083777 2.590726 8.101355 24 C 6.279269 8.462056 4.248989 3.510834 7.266821 25 C 5.462191 7.669403 2.869280 4.831244 6.584621 26 C 4.015629 4.342418 4.435694 11.363773 4.638684 27 C 4.370307 4.419340 5.224029 11.584902 4.734580 28 C 5.456586 4.993480 6.571300 12.913049 5.581674 29 C 6.162224 5.474408 7.225660 13.974524 6.275794 30 C 5.919468 5.411866 6.682094 13.802101 6.206409 31 C 4.918337 4.868796 5.347268 12.561276 5.440725 32 H 2.102071 2.152325 6.343317 9.575621 1.082226 33 H 3.228397 2.151420 6.114038 12.200887 3.149771 34 H 3.268651 5.036338 1.951142 8.193962 4.403140 35 H 5.103455 6.125083 3.318476 10.936405 6.153179 36 H 6.930233 8.934078 3.351033 7.705519 8.230683 37 H 6.909955 9.096108 4.071389 5.628723 8.117577 38 H 8.061521 10.282525 5.831948 3.486296 9.107318 39 H 6.519741 8.596776 4.889074 3.498743 7.385357 40 H 5.041211 7.150010 2.525267 5.646496 6.141030 41 H 4.149459 4.472951 4.989635 10.807281 4.522251 42 H 7.109055 6.198995 8.301331 14.988586 7.099610 43 H 6.725478 6.099678 7.430177 14.696343 6.989084 44 H 3.259399 3.965657 4.005759 10.847253 4.124307 45 H 2.518851 4.189134 2.678493 9.082078 3.752171 46 H 5.622967 6.948186 3.014955 9.682094 6.649999 47 H 6.633340 7.905640 3.493239 10.586652 7.734566 48 H 6.073718 6.923965 4.195702 11.360145 6.969207 11 12 13 14 15 11 C 0.000000 12 C 2.523044 0.000000 13 C 3.369635 1.553203 0.000000 14 C 4.779646 2.542133 1.564774 0.000000 15 C 5.877725 3.914923 2.560310 1.532800 0.000000 16 C 5.429737 2.944481 2.522974 1.504459 2.483216 17 C 7.193904 4.758929 4.821103 3.914120 4.672613 18 C 6.635662 4.329657 4.268639 3.670778 4.359843 19 C 10.293813 8.870577 8.914796 8.916749 9.290851 20 C 7.335604 5.292441 5.278512 4.934350 5.499919 21 C 8.324882 6.336904 6.524210 6.144368 6.786524 22 C 9.194072 7.407232 7.588441 7.342717 7.906888 23 C 9.183565 7.586988 7.617863 7.541077 7.960552 24 C 8.298058 6.743447 6.587674 6.600907 6.905313 25 C 7.331020 5.552062 5.334509 5.239884 5.593102 26 C 3.278107 2.515560 1.523911 2.536001 3.016505 27 C 3.675144 3.575494 2.535025 3.632329 3.698372 28 C 4.338814 4.718172 3.808862 4.775526 4.694051 29 C 4.663343 5.084680 4.352055 5.121170 5.125982 30 C 4.354611 4.404296 3.848551 4.408935 4.652753 31 C 3.670095 3.123010 2.561244 3.108334 3.622765 32 H 3.135457 4.462012 5.213200 6.634107 7.619484 33 H 1.080986 2.857182 3.572624 4.847994 5.902041 34 H 4.393993 2.660059 1.919460 2.467317 3.028858 35 H 4.898161 2.754214 2.168221 1.093194 2.152127 36 H 8.115912 5.720521 5.881496 4.950256 5.670078 37 H 8.578286 6.502379 6.818931 6.309198 7.057194 38 H 10.032605 8.270565 8.550385 8.272095 8.882625 39 H 8.541882 7.197612 6.927366 7.077861 7.251240 40 H 6.784303 5.068428 4.618611 4.619315 4.826458 41 H 3.957515 3.811898 2.728787 3.881469 3.852724 42 H 5.495840 6.132720 5.436092 6.171855 6.091653 43 H 5.016669 5.090320 4.697582 5.077887 5.358511 44 H 2.729763 1.090470 2.190624 2.806326 4.230381 45 H 3.303704 1.090852 2.176894 2.738042 4.169349 46 H 6.062664 4.212678 2.786455 2.169055 1.092603 47 H 6.827404 4.705840 3.510760 2.168641 1.092566 48 H 5.862514 4.247816 2.826081 2.173539 1.092869 16 17 18 19 20 16 C 0.000000 17 C 2.432462 0.000000 18 C 2.227676 1.370892 0.000000 19 C 7.732175 6.603065 5.693053 0.000000 20 C 3.594678 2.533292 1.468703 4.224434 0.000000 21 C 4.718483 3.024804 2.501288 3.714532 1.403186 22 C 5.974265 4.401612 3.771733 2.450401 2.423250 23 C 6.320717 5.200069 4.265181 1.427879 2.796555 24 C 5.541705 4.941076 3.762722 2.449706 2.424541 25 C 4.159250 3.761430 2.485841 3.714109 1.402927 26 C 3.863950 6.244319 5.760526 10.303730 6.772924 27 C 4.893231 7.262914 6.591291 10.587881 7.419487 28 C 6.141728 8.547055 7.940377 11.934446 8.799911 29 C 6.574838 8.980471 8.562618 12.956613 9.571389 30 C 5.851241 8.184234 7.946818 12.735398 9.086866 31 C 4.505276 6.820821 6.586764 11.475600 7.747041 32 H 6.780524 7.983181 7.064154 8.824631 7.135545 33 H 5.696395 7.586161 7.170280 11.207831 8.022445 34 H 2.454722 4.231937 3.214845 7.129934 3.825030 35 H 2.116466 4.256932 4.325668 9.789948 5.695102 36 H 3.491606 1.080849 2.215408 6.599214 2.938101 37 H 4.824844 2.738584 2.729076 4.580300 2.163982 38 H 6.860803 5.064089 4.645195 2.675792 3.406351 39 H 6.183999 5.879983 4.632162 2.675197 3.408048 40 H 3.783372 4.033341 2.687704 4.588360 2.153568 41 H 4.928385 7.186458 6.339133 9.853391 6.983202 42 H 7.639053 10.046033 9.640935 13.984972 10.646106 43 H 6.484893 8.726147 8.632370 13.611840 9.846459 44 H 3.332873 5.068837 4.918474 9.753744 6.023300 45 H 2.534597 3.900768 3.461610 7.991372 4.376246 46 H 2.769206 4.799123 4.206606 8.613250 5.114665 47 H 2.692232 4.480464 4.411552 9.472786 5.609319 48 H 3.437677 5.705968 5.414619 10.270038 6.546461 21 22 23 24 25 21 C 0.000000 22 C 1.384405 0.000000 23 C 2.409990 1.402944 0.000000 24 C 2.792702 2.430904 1.401715 0.000000 25 C 2.417571 2.791074 2.408826 1.385263 0.000000 26 C 8.040171 9.084324 9.043705 7.943185 6.732146 27 C 8.747088 9.661653 9.424344 8.210062 7.121404 28 C 10.128512 11.047107 10.791738 9.558830 8.490667 29 C 10.859608 11.877469 11.751409 10.576837 9.428140 30 C 10.307396 11.422287 11.457719 10.379286 9.144946 31 C 8.944596 10.080352 10.171804 9.142735 7.879207 32 H 7.928916 8.357634 8.047641 7.261372 6.773400 33 H 9.032906 9.990265 10.045563 9.149840 8.100707 34 H 5.165551 6.053778 5.882299 4.751734 3.562305 35 H 6.791782 8.061608 8.391375 7.540501 6.167031 36 H 2.927903 4.247357 5.268494 5.285099 4.288944 37 H 1.084867 2.132164 3.388318 3.877365 3.406001 38 H 2.145684 1.084621 2.161372 3.413670 3.875673 39 H 3.877566 3.414087 2.160433 1.084872 2.147444 40 H 3.399545 3.875255 3.392428 2.141421 1.084214 41 H 8.331749 9.132086 8.760983 7.491560 6.503803 42 H 11.940158 12.949171 12.797646 11.603919 10.474849 43 H 11.017296 12.184383 12.305587 11.276051 10.009463 44 H 6.979053 8.129832 8.440801 7.675023 6.447404 45 H 5.326743 6.412318 6.689926 5.965342 4.783492 46 H 6.468247 7.461190 7.345493 6.194349 4.961247 47 H 6.801367 7.964086 8.126611 7.169145 5.853807 48 H 7.847961 8.955915 8.961602 7.855299 6.570331 26 27 28 29 30 26 C 0.000000 27 C 1.395611 0.000000 28 C 2.409284 1.386081 0.000000 29 C 2.828210 2.429725 1.385988 0.000000 30 C 2.445007 2.786366 2.381882 1.390518 0.000000 31 C 1.395801 2.379817 2.722716 2.395491 1.385248 32 H 5.609775 5.566948 6.385342 7.169928 7.207119 33 H 3.122679 3.620541 4.028825 4.040544 3.593597 34 H 3.192307 3.614689 4.998780 5.877270 5.629520 35 H 2.745726 4.029413 4.978285 5.024078 4.062157 36 H 7.297087 8.338325 9.616018 10.016203 9.173920 37 H 8.337767 9.182774 10.546649 11.161812 10.486322 38 H 10.059145 10.682196 12.068187 12.866789 12.364511 39 H 8.171513 8.255452 9.555730 10.668747 10.611860 40 H 5.921134 6.193312 7.542784 8.532874 8.343420 41 H 2.147997 1.082858 2.147377 3.404883 3.869116 42 H 3.912314 3.406622 2.149078 1.084288 2.163630 43 H 3.412299 3.870177 3.379542 2.163464 1.084333 44 H 2.750332 3.992390 4.934170 4.998614 4.073525 45 H 3.460765 4.478942 5.706086 6.137652 5.442482 46 H 3.359345 3.715899 4.803764 5.499231 5.261769 47 H 4.018415 4.756400 5.670624 5.980104 5.407247 48 H 2.685099 3.214774 3.958783 4.269475 3.875459 31 32 33 34 35 31 C 0.000000 32 H 6.479084 0.000000 33 H 3.101320 4.166710 0.000000 34 H 4.426783 5.037485 4.965828 0.000000 35 H 2.791491 7.134712 4.756137 3.478867 0.000000 36 H 7.814638 8.799071 8.509921 5.277436 5.200059 37 H 9.104828 8.415597 9.214037 5.703064 6.802818 38 H 11.008537 9.126188 10.828440 7.082302 8.927584 39 H 9.448459 7.283411 9.425159 5.023567 8.080697 40 H 7.134592 6.392049 7.521551 2.753746 5.631145 41 H 3.368879 5.209958 4.176904 3.181575 4.520985 42 H 3.389411 7.948750 4.808405 6.932167 6.029334 43 H 2.136412 8.010427 4.116319 6.548938 4.528362 44 H 2.832429 5.161114 2.690228 3.637187 2.572048 45 H 4.117826 4.601167 3.791247 2.548164 3.060814 46 H 4.271615 7.390118 6.245803 2.593291 3.061447 47 H 4.420610 8.582546 6.815500 3.846713 2.507300 48 H 3.084287 7.858917 5.731870 3.695477 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.308960 0.000000 38 H 4.706252 2.454822 0.000000 39 H 6.298843 4.962208 4.310296 0.000000 40 H 4.761740 4.303052 4.959865 2.470563 0.000000 41 H 8.264576 8.879627 10.176091 7.432124 5.527186 42 H 11.076918 12.245558 13.942865 11.657311 9.560359 43 H 9.664131 11.110690 13.093300 11.562947 9.252320 44 H 5.960019 6.995691 8.934390 8.193892 6.019526 45 H 4.813854 5.454617 7.238679 6.530122 4.472081 46 H 5.808306 6.896332 8.483778 6.425127 4.087414 47 H 5.368012 6.977136 8.889244 7.593076 5.202435 48 H 6.700415 8.120337 9.942131 8.125625 5.738088 41 42 43 44 45 41 H 0.000000 42 H 4.290620 0.000000 43 H 4.953011 2.520794 0.000000 44 H 4.473119 5.998656 4.557901 0.000000 45 H 4.549273 7.196703 6.099539 1.769966 0.000000 46 H 3.559241 6.458118 6.088480 4.763862 4.379116 47 H 4.932638 6.895942 5.976661 4.906508 4.818271 48 H 3.569915 5.167475 4.569328 4.441775 4.740350 46 47 48 46 H 0.000000 47 H 1.775398 0.000000 48 H 1.776084 1.770356 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331283 0.0726369 0.0651985 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2486190139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.021479 0.004845 -0.005719 Rot= 1.000000 -0.000047 0.000566 -0.000385 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2737 2721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1369 734. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75149955 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 -0.000139879 0.000678809 -0.000251245 2 9 -0.000080221 0.001156855 0.000181112 3 9 -0.000626705 0.000140624 0.000314839 4 8 -0.001157270 -0.001042704 0.001796397 5 7 0.001249454 -0.000379506 0.001260549 6 7 -0.000405449 -0.001651031 0.001059587 7 7 -0.000661532 0.000623594 -0.000813571 8 7 0.000116717 0.000051412 -0.001113248 9 7 -0.000229790 0.000407290 -0.000764018 10 6 -0.002825144 0.000207708 -0.001466662 11 6 0.001801955 0.000888176 0.000502744 12 6 0.001495175 0.000078778 -0.000421926 13 6 -0.001081636 0.000033418 0.000064785 14 6 0.000268070 0.000014780 0.000617612 15 6 0.000169813 0.000026237 0.000195337 16 6 -0.000041581 -0.000844708 0.000148119 17 6 -0.000088317 -0.000164352 -0.000209688 18 6 0.000716877 -0.000141139 -0.000286725 19 6 0.000322624 -0.000744005 0.001513206 20 6 0.000434515 -0.000105402 0.000056498 21 6 0.000406587 -0.000231828 -0.000801263 22 6 0.000570380 -0.000157090 -0.000647293 23 6 0.000136973 0.000145246 -0.000295592 24 6 -0.000731521 0.000199226 0.000651181 25 6 -0.000795910 0.000265841 0.000205096 26 6 -0.000274963 -0.001061733 -0.000504815 27 6 -0.000014926 0.000108318 0.000356270 28 6 0.000429860 0.000049456 -0.000188757 29 6 0.000298923 -0.000183382 -0.000131913 30 6 0.000016091 -0.000087170 0.000205047 31 6 0.000053068 -0.000004211 -0.000146375 32 1 -0.000300389 -0.000061818 -0.000158429 33 1 0.000270101 0.000149880 -0.000327859 34 1 0.000606965 0.001225478 -0.000205463 35 1 0.000215892 -0.000092066 0.000134588 36 1 0.000096000 -0.000021552 -0.000151716 37 1 -0.000107843 0.000138978 -0.000095518 38 1 0.000308405 -0.000115750 0.000024044 39 1 -0.000024264 0.000023708 0.000279702 40 1 -0.000185177 0.000167103 -0.000010734 41 1 0.000026978 0.000023362 0.000070603 42 1 0.000070789 -0.000039611 0.000101094 43 1 -0.000074454 -0.000000442 0.000061674 44 1 -0.000417238 0.000439920 -0.000678652 45 1 0.000264337 0.000021292 0.000044245 46 1 -0.000131104 -0.000011938 -0.000187176 47 1 -0.000163492 -0.000187004 -0.000008363 48 1 0.000212254 0.000062954 0.000022674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825144 RMS 0.000597257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606623 RMS 0.000558922 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= 8.04D-05 DEPred=-3.04D-04 R=-2.65D-01 Trust test=-2.65D-01 RLast= 1.92D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00211 0.00302 0.00333 0.00587 0.00787 Eigenvalues --- 0.01074 0.01177 0.01270 0.01464 0.01547 Eigenvalues --- 0.01696 0.01719 0.01720 0.01802 0.01844 Eigenvalues --- 0.02018 0.02073 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02189 0.02209 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02278 0.02352 0.02461 Eigenvalues --- 0.02481 0.02529 0.02563 0.04203 0.04460 Eigenvalues --- 0.04824 0.05382 0.05460 0.05559 0.05633 Eigenvalues --- 0.05841 0.06628 0.07244 0.09543 0.12590 Eigenvalues --- 0.14913 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16057 0.16450 Eigenvalues --- 0.17466 0.17663 0.19554 0.21949 0.22097 Eigenvalues --- 0.22302 0.22684 0.23321 0.23513 0.23696 Eigenvalues --- 0.23727 0.24371 0.24623 0.24865 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26017 0.27349 0.28310 0.29167 0.29361 Eigenvalues --- 0.30545 0.31535 0.33465 0.34131 0.34433 Eigenvalues --- 0.34487 0.34531 0.34565 0.34690 0.35301 Eigenvalues --- 0.35333 0.35419 0.35441 0.35455 0.35486 Eigenvalues --- 0.35506 0.35663 0.35830 0.35854 0.35939 Eigenvalues --- 0.36183 0.38643 0.41047 0.41701 0.42467 Eigenvalues --- 0.42945 0.43115 0.44520 0.45511 0.46045 Eigenvalues --- 0.46741 0.46778 0.47005 0.47048 0.47618 Eigenvalues --- 0.47810 0.48136 0.48324 0.49225 0.51880 Eigenvalues --- 0.52301 0.53918 0.54453 0.56531 0.59541 Eigenvalues --- 0.62576 0.64158 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.20354785D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37671 0.34055 0.28275 Iteration 1 RMS(Cart)= 0.11362960 RMS(Int)= 0.00119604 Iteration 2 RMS(Cart)= 0.00365642 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27991 -0.00045 0.00244 -0.00558 -0.00314 3.27677 R2 3.23591 0.00041 0.00165 -0.00250 -0.00085 3.23507 R3 2.55477 0.00044 0.00239 -0.00420 -0.00181 2.55296 R4 2.53972 -0.00071 -0.00455 0.00822 0.00366 2.54338 R5 2.65222 -0.00027 -0.00422 0.00785 0.00363 2.65586 R6 1.84722 -0.00088 -0.00373 0.00699 0.00326 1.85048 R7 2.55028 -0.00148 -0.00092 0.00035 -0.00057 2.54972 R8 2.53881 0.00117 0.00323 -0.00503 -0.00180 2.53701 R9 2.73304 -0.00086 -0.00462 0.00797 0.00336 2.73640 R10 2.49592 -0.00008 -0.00037 0.00062 0.00025 2.49617 R11 2.56540 -0.00017 -0.00049 0.00072 0.00023 2.56563 R12 2.50045 -0.00238 -0.00432 0.00629 0.00197 2.50242 R13 2.46509 -0.00063 -0.00179 0.00324 0.00146 2.46655 R14 2.60429 -0.00061 -0.00096 0.00140 0.00044 2.60473 R15 2.19752 -0.00080 -0.00088 0.00139 0.00051 2.19803 R16 2.04511 -0.00034 -0.00056 0.00056 -0.00001 2.04511 R17 2.04277 0.00011 0.00039 -0.00066 -0.00027 2.04250 R18 2.93513 -0.00038 -0.00048 0.00060 0.00012 2.93525 R19 2.06069 0.00073 0.00134 -0.00168 -0.00035 2.06034 R20 2.06141 0.00001 0.00094 -0.00185 -0.00091 2.06050 R21 2.95700 -0.00088 -0.00128 0.00235 0.00107 2.95807 R22 2.87977 -0.00028 0.00019 -0.00133 -0.00114 2.87864 R23 2.89657 0.00007 -0.00010 0.00032 0.00023 2.89680 R24 2.84301 -0.00160 -0.00218 0.00302 0.00084 2.84386 R25 2.06584 -0.00025 0.00075 -0.00158 -0.00083 2.06501 R26 2.06472 -0.00013 -0.00034 0.00046 0.00012 2.06484 R27 2.06465 0.00023 0.00051 -0.00061 -0.00010 2.06455 R28 2.06522 -0.00000 -0.00002 0.00000 -0.00001 2.06521 R29 2.59061 0.00047 0.00020 -0.00019 0.00001 2.59062 R30 2.04251 -0.00017 -0.00035 0.00042 0.00007 2.04258 R31 2.77545 0.00015 0.00009 0.00010 0.00019 2.77563 R32 2.69830 0.00066 0.00148 -0.00206 -0.00058 2.69772 R33 2.65164 -0.00069 -0.00147 0.00207 0.00060 2.65224 R34 2.65115 -0.00108 -0.00174 0.00223 0.00049 2.65163 R35 2.61615 0.00037 0.00000 0.00038 0.00038 2.61653 R36 2.05010 0.00011 0.00051 -0.00085 -0.00034 2.04976 R37 2.65118 -0.00095 -0.00128 0.00142 0.00014 2.65132 R38 2.04964 -0.00003 0.00017 -0.00039 -0.00022 2.04942 R39 2.64886 -0.00060 -0.00116 0.00156 0.00040 2.64926 R40 2.61777 0.00044 0.00016 0.00016 0.00032 2.61809 R41 2.05011 -0.00013 0.00002 -0.00023 -0.00021 2.04990 R42 2.04887 -0.00002 0.00008 -0.00018 -0.00011 2.04876 R43 2.63732 -0.00035 -0.00059 0.00064 0.00006 2.63738 R44 2.63768 0.00050 -0.00008 0.00057 0.00049 2.63817 R45 2.61931 -0.00023 0.00040 -0.00105 -0.00064 2.61867 R46 2.04630 0.00003 -0.00003 0.00015 0.00012 2.04642 R47 2.61914 -0.00034 0.00024 -0.00079 -0.00054 2.61860 R48 2.62770 0.00018 -0.00002 0.00027 0.00025 2.62795 R49 2.04901 -0.00010 -0.00010 0.00005 -0.00005 2.04896 R50 2.61774 -0.00014 -0.00048 0.00081 0.00034 2.61807 R51 2.04909 0.00003 0.00014 -0.00023 -0.00009 2.04901 A1 1.56611 -0.00088 -0.00166 0.00222 0.00056 1.56668 A2 1.85107 0.00003 0.00591 -0.01078 -0.00487 1.84620 A3 1.91182 0.00097 0.00023 0.00182 0.00204 1.91386 A4 2.11118 -0.00057 -0.00414 0.00652 0.00237 2.11355 A5 2.25930 -0.00041 0.00379 -0.00804 -0.00425 2.25505 A6 1.79284 -0.00216 -0.00230 -0.00037 -0.00268 1.79016 A7 1.78788 -0.00130 -0.00080 -0.00196 -0.00276 1.78511 A8 1.95920 -0.00021 0.00029 -0.00024 0.00006 1.95926 A9 2.00467 0.00222 0.00255 0.00044 0.00300 2.00766 A10 2.12440 -0.00114 -0.00104 -0.00079 -0.00183 2.12257 A11 2.15408 -0.00108 -0.00150 0.00033 -0.00117 2.15291 A12 1.92757 0.00027 0.00031 0.00008 0.00040 1.92797 A13 2.14431 0.00025 0.00037 0.00030 0.00068 2.14499 A14 2.21118 -0.00052 -0.00063 -0.00053 -0.00115 2.21002 A15 1.96277 0.00093 0.00051 0.00126 0.00177 1.96454 A16 1.90119 -0.00031 0.00330 -0.00751 -0.00421 1.89698 A17 1.85934 -0.00037 -0.00252 0.00352 0.00100 1.86034 A18 1.93205 -0.00051 -0.00358 0.00574 0.00216 1.93421 A19 1.91280 -0.00009 0.00073 -0.00145 -0.00073 1.91207 A20 1.89315 0.00034 0.00170 -0.00181 -0.00011 1.89304 A21 1.91742 -0.00021 0.00207 -0.00529 -0.00322 1.91420 A22 1.92694 -0.00102 -0.00377 0.00711 0.00335 1.93029 A23 1.87227 0.00067 -0.00044 0.00022 -0.00022 1.87206 A24 1.90654 0.00122 0.00167 0.00049 0.00217 1.90870 A25 1.91407 -0.00093 -0.00133 0.00133 0.00000 1.91407 A26 1.92642 0.00024 0.00176 -0.00393 -0.00218 1.92424 A27 1.94584 0.00051 -0.00192 0.00277 0.00087 1.94671 A28 1.92963 -0.00069 -0.00444 0.00910 0.00467 1.93431 A29 1.88507 0.00003 0.00186 -0.00372 -0.00187 1.88320 A30 1.91435 -0.00060 -0.00113 -0.00114 -0.00224 1.91210 A31 1.90115 -0.00019 0.00286 -0.00597 -0.00311 1.89804 A32 1.88639 0.00097 0.00305 -0.00145 0.00159 1.88799 A33 1.92493 0.00024 -0.00253 0.00525 0.00272 1.92765 A34 1.92440 0.00013 0.00247 -0.00400 -0.00154 1.92286 A35 1.93086 -0.00018 -0.00035 -0.00004 -0.00038 1.93049 A36 1.89677 -0.00013 0.00084 -0.00166 -0.00083 1.89595 A37 1.89746 -0.00013 -0.00163 0.00237 0.00075 1.89822 A38 1.88854 0.00006 0.00122 -0.00200 -0.00078 1.88776 A39 1.98141 0.00106 0.00090 -0.00093 -0.00004 1.98137 A40 2.13960 0.00154 -0.00134 0.00436 0.00299 2.14259 A41 2.16185 -0.00261 0.00056 -0.00395 -0.00341 2.15844 A42 1.92648 0.00043 0.00051 -0.00001 0.00050 1.92698 A43 2.10690 -0.00019 0.00143 -0.00312 -0.00169 2.10521 A44 2.24952 -0.00024 -0.00195 0.00317 0.00121 2.25073 A45 1.99147 -0.00040 -0.00003 -0.00112 -0.00114 1.99033 A46 2.08815 0.00019 -0.00058 0.00180 0.00122 2.08937 A47 2.20348 0.00020 0.00058 -0.00066 -0.00008 2.20340 A48 2.11399 0.00024 0.00142 -0.00234 -0.00092 2.11307 A49 2.09261 0.00016 -0.00035 0.00116 0.00081 2.09342 A50 2.07658 -0.00040 -0.00107 0.00119 0.00012 2.07670 A51 2.10754 0.00028 0.00064 -0.00066 -0.00002 2.10752 A52 2.09997 -0.00030 -0.00160 0.00229 0.00070 2.10067 A53 2.07555 0.00002 0.00092 -0.00159 -0.00066 2.07489 A54 2.08875 0.00029 0.00148 -0.00224 -0.00076 2.08799 A55 2.09802 0.00019 0.00187 -0.00289 -0.00102 2.09700 A56 2.09638 -0.00048 -0.00335 0.00514 0.00178 2.09816 A57 2.09271 0.00014 0.00087 -0.00127 -0.00040 2.09231 A58 2.09322 0.00057 0.00226 -0.00333 -0.00106 2.09216 A59 2.09725 -0.00071 -0.00313 0.00460 0.00146 2.09871 A60 2.08755 0.00051 0.00244 -0.00363 -0.00120 2.08636 A61 2.09631 -0.00051 -0.00324 0.00492 0.00169 2.09800 A62 2.09931 -0.00000 0.00080 -0.00130 -0.00049 2.09882 A63 2.10866 0.00003 -0.00036 0.00077 0.00041 2.10907 A64 2.08420 -0.00026 -0.00219 0.00355 0.00137 2.08556 A65 2.09028 0.00023 0.00257 -0.00435 -0.00178 2.08850 A66 2.10243 -0.00126 -0.00166 0.00087 -0.00078 2.10165 A67 2.13905 0.00112 0.00074 0.00029 0.00105 2.14009 A68 2.04169 0.00014 0.00083 -0.00111 -0.00027 2.04142 A69 2.09477 0.00007 0.00030 -0.00064 -0.00033 2.09444 A70 2.08766 -0.00008 -0.00169 0.00304 0.00135 2.08901 A71 2.10075 0.00001 0.00138 -0.00241 -0.00103 2.09972 A72 2.06924 0.00006 0.00184 -0.00341 -0.00157 2.06767 A73 2.07685 -0.00010 -0.00034 0.00052 0.00017 2.07702 A74 2.13709 0.00004 -0.00149 0.00289 0.00140 2.13850 A75 2.06222 0.00001 0.00121 -0.00233 -0.00112 2.06110 A76 2.10174 -0.00008 -0.00263 0.00485 0.00222 2.10396 A77 2.11922 0.00007 0.00142 -0.00252 -0.00110 2.11812 A78 2.08236 0.00013 -0.00020 0.00064 0.00044 2.08280 A79 2.11888 0.00003 0.00147 -0.00268 -0.00121 2.11766 A80 2.08195 -0.00015 -0.00127 0.00204 0.00078 2.08272 A81 2.08145 0.00080 0.00135 -0.00133 0.00002 2.08147 A82 2.05352 -0.00042 -0.00071 0.00081 0.00010 2.05361 A83 2.14822 -0.00038 -0.00064 0.00053 -0.00011 2.14810 A84 3.13267 0.00081 0.00670 0.00206 0.00876 3.14143 A85 3.14655 -0.00031 -0.00403 0.00358 -0.00044 3.14610 D1 0.00570 -0.00017 -0.00501 0.00851 0.00351 0.00920 D2 3.12074 -0.00036 0.00169 -0.01272 -0.01106 3.10967 D3 0.00275 0.00015 0.00355 -0.00510 -0.00154 0.00121 D4 -3.11527 0.00008 0.00403 -0.00664 -0.00261 -3.11788 D5 1.27982 -0.00011 -0.04308 0.06846 0.02538 1.30520 D6 -0.82399 -0.00084 -0.04409 0.06672 0.02263 -0.80136 D7 -2.92383 -0.00095 -0.04378 0.06724 0.02347 -2.90036 D8 0.00223 0.00008 0.00152 -0.00191 -0.00038 0.00185 D9 3.10246 0.00011 -0.00106 0.00463 0.00358 3.10604 D10 -0.00343 -0.00008 -0.00136 0.00119 -0.00017 -0.00360 D11 -3.12925 -0.00013 -0.00647 0.01078 0.00433 -3.12492 D12 -3.09909 -0.00011 0.00179 -0.00655 -0.00477 -3.10386 D13 0.05827 -0.00016 -0.00332 0.00304 -0.00027 0.05800 D14 -1.57171 -0.00014 -0.01256 0.02416 0.01160 -1.56011 D15 2.56299 0.00010 -0.01071 0.02136 0.01066 2.57365 D16 0.52413 0.00005 -0.01301 0.02540 0.01238 0.53651 D17 1.51940 -0.00007 -0.01588 0.03251 0.01662 1.53602 D18 -0.62908 0.00017 -0.01403 0.02970 0.01568 -0.61340 D19 -2.66794 0.00012 -0.01633 0.03374 0.01741 -2.65054 D20 -0.00037 -0.00007 -0.00126 0.00208 0.00082 0.00045 D21 3.13217 0.00001 -0.00004 0.00040 0.00036 3.13253 D22 -0.00160 0.00002 0.00048 -0.00140 -0.00092 -0.00251 D23 -3.13396 -0.00006 -0.00076 0.00032 -0.00044 -3.13440 D24 0.00295 0.00003 0.00053 0.00008 0.00061 0.00357 D25 3.12802 0.00009 0.00588 -0.00996 -0.00407 3.12395 D26 -0.01253 0.00014 0.00499 -0.00943 -0.00445 -0.01698 D27 -3.12718 0.00025 -0.00177 0.01196 0.01016 -3.11702 D28 0.01491 -0.00003 -0.00219 0.00545 0.00325 0.01816 D29 -3.13938 -0.00006 -0.00377 0.00698 0.00320 -3.13617 D30 0.93731 0.00032 -0.01885 0.02573 0.00688 0.94419 D31 3.05341 -0.00030 -0.02113 0.03150 0.01036 3.06377 D32 -1.11642 0.00018 -0.01875 0.02780 0.00904 -1.10737 D33 3.06841 0.00021 -0.01682 0.02107 0.00425 3.07266 D34 -1.09867 -0.00041 -0.01911 0.02685 0.00774 -1.09094 D35 1.01468 0.00007 -0.01673 0.02315 0.00642 1.02110 D36 -1.12731 0.00026 -0.01649 0.02149 0.00500 -1.12231 D37 0.98879 -0.00036 -0.01878 0.02727 0.00848 0.99728 D38 3.10215 0.00012 -0.01640 0.02356 0.00717 3.10931 D39 -1.01899 -0.00062 -0.01566 -0.07072 -0.08638 -1.10537 D40 1.11546 -0.00151 -0.02148 -0.06386 -0.08534 1.03011 D41 -3.10709 -0.00071 -0.01922 -0.06266 -0.08188 3.09422 D42 -3.12931 -0.00050 -0.01694 -0.06896 -0.08590 3.06798 D43 -0.99486 -0.00139 -0.02276 -0.06210 -0.08486 -1.07972 D44 1.06579 -0.00059 -0.02049 -0.06090 -0.08140 0.98439 D45 1.04805 -0.00027 -0.01746 -0.06846 -0.08592 0.96213 D46 -3.10069 -0.00117 -0.02329 -0.06160 -0.08488 3.09761 D47 -1.04005 -0.00037 -0.02102 -0.06040 -0.08142 -1.12147 D48 -0.03494 0.00030 0.01303 0.00791 0.02093 -0.01400 D49 3.11357 0.00067 0.02140 -0.00002 0.02139 3.13496 D50 2.04676 -0.00008 0.01452 0.00243 0.01695 2.06370 D51 -1.08792 0.00029 0.02289 -0.00549 0.01740 -1.07052 D52 -2.13511 0.00099 0.01685 0.00141 0.01826 -2.11685 D53 1.01340 0.00135 0.02522 -0.00651 0.01871 1.03211 D54 1.01263 -0.00043 -0.00855 0.01761 0.00906 1.02170 D55 3.10750 -0.00035 -0.00755 0.01634 0.00879 3.11629 D56 -1.08726 -0.00031 -0.00466 0.01125 0.00659 -1.08067 D57 -1.13059 0.00052 -0.00085 0.00495 0.00410 -1.12650 D58 0.96428 0.00060 0.00014 0.00368 0.00382 0.96810 D59 3.05270 0.00064 0.00304 -0.00142 0.00162 3.05432 D60 3.09118 -0.00020 -0.00558 0.01088 0.00529 3.09647 D61 -1.09713 -0.00012 -0.00459 0.00961 0.00502 -1.09212 D62 0.99129 -0.00007 -0.00170 0.00451 0.00282 0.99410 D63 2.38910 -0.00004 -0.01101 0.00961 -0.00139 2.38771 D64 -0.78182 -0.00018 -0.00362 -0.01376 -0.01737 -0.79919 D65 -1.74130 -0.00027 -0.01714 0.01848 0.00133 -1.73996 D66 1.37097 -0.00041 -0.00976 -0.00489 -0.01465 1.35632 D67 0.32926 -0.00027 -0.01254 0.00980 -0.00275 0.32651 D68 -2.84165 -0.00041 -0.00516 -0.01357 -0.01873 -2.86039 D69 -0.01034 -0.00010 -0.00161 0.00103 -0.00057 -0.01091 D70 -3.13826 -0.00007 0.00012 -0.00065 -0.00053 -3.13878 D71 3.10522 -0.00002 -0.00206 0.00262 0.00056 3.10578 D72 -0.02270 0.00001 -0.00034 0.00094 0.00060 -0.02209 D73 2.86366 0.00005 0.00024 0.00078 0.00103 2.86468 D74 -0.27842 0.00004 -0.00096 0.00262 0.00166 -0.27676 D75 -0.29230 0.00001 -0.00156 0.00252 0.00096 -0.29134 D76 2.84881 -0.00000 -0.00276 0.00436 0.00160 2.85041 D77 3.13110 -0.00001 -0.00249 0.00444 0.00195 3.13305 D78 -0.02756 -0.00005 -0.00457 0.00759 0.00302 -0.02454 D79 -0.01002 -0.00000 -0.00130 0.00262 0.00133 -0.00869 D80 3.11451 -0.00003 -0.00338 0.00577 0.00239 3.11690 D81 -3.13446 0.00002 0.00258 -0.00444 -0.00185 -3.13632 D82 -0.00278 0.00005 0.00406 -0.00683 -0.00277 -0.00554 D83 0.00666 0.00001 0.00141 -0.00264 -0.00123 0.00543 D84 3.13835 0.00004 0.00289 -0.00503 -0.00214 3.13620 D85 0.00679 -0.00001 -0.00012 -0.00011 -0.00023 0.00655 D86 3.13926 -0.00002 -0.00057 0.00055 -0.00001 3.13925 D87 -3.11798 0.00002 0.00196 -0.00325 -0.00129 -3.11927 D88 0.01449 0.00002 0.00152 -0.00258 -0.00107 0.01343 D89 3.13818 0.00002 0.00162 -0.00293 -0.00131 3.13687 D90 -0.00011 0.00002 0.00147 -0.00244 -0.00097 -0.00108 D91 0.00570 0.00002 0.00203 -0.00355 -0.00152 0.00418 D92 -3.13259 0.00003 0.00188 -0.00306 -0.00118 -3.13378 D93 -3.14149 -0.00001 -0.00151 0.00291 0.00140 -3.14009 D94 0.00487 -0.00003 -0.00248 0.00424 0.00176 0.00662 D95 -0.00319 -0.00001 -0.00136 0.00242 0.00107 -0.00213 D96 -3.14003 -0.00004 -0.00233 0.00375 0.00142 -3.13860 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00010 D98 -3.13180 -0.00003 -0.00155 0.00249 0.00094 -3.13085 D99 3.13668 0.00002 0.00088 -0.00118 -0.00030 3.13638 D100 0.00503 -0.00001 -0.00058 0.00117 0.00059 0.00562 D101 -3.12910 0.00008 0.00328 -0.00351 -0.00022 -3.12932 D102 0.01366 0.00016 0.00024 0.00300 0.00324 0.01690 D103 0.00596 -0.00026 -0.00464 0.00399 -0.00065 0.00531 D104 -3.13447 -0.00019 -0.00768 0.01050 0.00282 -3.13166 D105 -0.01407 0.00041 -0.00003 0.00429 0.00426 -0.00980 D106 3.12909 -0.00012 -0.00416 0.00474 0.00059 3.12968 D107 3.13421 0.00077 0.00809 -0.00338 0.00471 3.13892 D108 -0.00582 0.00024 0.00397 -0.00293 0.00104 -0.00478 D109 3.13848 0.00012 0.00237 -0.00242 -0.00006 3.13842 D110 -0.00229 0.00010 0.00228 -0.00264 -0.00035 -0.00264 D111 -0.00429 0.00004 0.00544 -0.00898 -0.00354 -0.00782 D112 3.13813 0.00002 0.00536 -0.00919 -0.00383 3.13430 D113 3.14050 0.00009 0.00096 -0.00027 0.00069 3.14119 D114 0.00173 -0.00007 -0.00154 0.00178 0.00024 0.00197 D115 -0.00192 0.00011 0.00105 -0.00006 0.00099 -0.00093 D116 -3.14069 -0.00005 -0.00145 0.00199 0.00053 -3.14016 D117 0.00218 -0.00014 -0.00180 0.00120 -0.00060 0.00158 D118 -3.13726 -0.00025 -0.00260 0.00087 -0.00173 -3.13899 D119 3.14092 0.00002 0.00073 -0.00086 -0.00013 3.14078 D120 0.00148 -0.00009 -0.00007 -0.00119 -0.00126 0.00022 D121 -3.13829 -0.00056 -0.00481 0.00078 -0.00403 3.14086 D122 0.00176 -0.00004 -0.00075 0.00033 -0.00041 0.00135 D123 0.00119 -0.00045 -0.00402 0.00109 -0.00293 -0.00174 D124 3.14125 0.00007 0.00004 0.00065 0.00069 -3.14125 Item Value Threshold Converged? Maximum Force 0.002607 0.000002 NO RMS Force 0.000559 0.000001 NO Maximum Displacement 0.437823 0.000006 NO RMS Displacement 0.114042 0.000004 NO Predicted change in Energy=-3.231314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966251 7.960100 6.721190 2 9 0 -1.990642 10.791516 2.764803 3 9 0 2.434709 9.301748 0.015654 4 8 0 1.082686 8.469639 4.539884 5 7 0 1.101070 11.272796 5.062151 6 7 0 2.121298 11.031623 5.911534 7 7 0 2.667975 12.685636 4.472423 8 7 0 -0.488012 7.384913 6.510081 9 7 0 3.767583 4.147674 11.947505 10 6 0 3.034472 11.901236 5.518212 11 6 0 1.442815 12.255095 4.213221 12 6 0 -0.116926 10.491459 5.115227 13 6 0 -0.054405 9.228346 4.213409 14 6 0 -1.356553 8.382948 4.413431 15 6 0 -1.394775 7.176286 3.468788 16 6 0 -1.475001 7.911616 5.837705 17 6 0 -2.185498 7.241580 8.064632 18 6 0 -0.864533 7.008648 7.781514 19 6 0 2.982018 4.636758 11.242806 20 6 0 0.123236 6.402482 8.683874 21 6 0 -0.116541 6.310687 10.063695 22 6 0 0.814865 5.728883 10.906976 23 6 0 2.015499 5.232435 10.377376 24 6 0 2.271543 5.323070 9.002013 25 6 0 1.329525 5.904103 8.168690 26 6 0 0.084286 9.645950 2.755040 27 6 0 1.210262 9.275894 2.018118 28 6 0 1.334452 9.672785 0.696251 29 6 0 0.371806 10.434546 0.053444 30 6 0 -0.757566 10.806930 0.774388 31 6 0 -0.880385 10.410300 2.096131 32 1 0 3.995476 11.976323 6.010189 33 1 0 0.775604 12.629981 3.449993 34 1 0 0.874034 8.029105 5.389172 35 1 0 -2.211952 9.027024 4.195314 36 1 0 -2.737613 7.014898 8.965796 37 1 0 -1.031339 6.709320 10.488882 38 1 0 0.620468 5.665042 11.972004 39 1 0 3.198841 4.936518 8.592867 40 1 0 1.521107 5.966205 7.103403 41 1 0 1.981870 8.674887 2.483014 42 1 0 0.501279 10.726215 -0.982794 43 1 0 -1.544434 11.400641 0.322696 44 1 0 -0.954008 11.129581 4.830944 45 1 0 -0.249155 10.191258 6.155085 46 1 0 -0.524764 6.535783 3.632345 47 1 0 -2.298812 6.588614 3.644685 48 1 0 -1.398974 7.503933 2.426207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962029 0.000000 3 F 8.714046 5.418575 0.000000 4 O 4.627269 4.241152 4.794688 0.000000 5 N 5.501769 3.881767 5.579495 2.851454 0.000000 6 N 5.997746 5.183398 6.152406 3.086082 1.349253 7 N 7.689743 5.310966 5.600705 4.504700 2.190682 8 N 2.552856 5.281093 7.375238 2.743246 4.442670 9 N 9.337745 12.712977 13.065607 8.986706 10.260884 10 C 7.279312 5.836481 6.115162 4.067241 2.083501 11 C 6.646560 4.003574 5.227398 3.816554 1.342529 12 C 4.135885 3.020817 5.825109 2.420299 1.448040 13 C 4.046759 2.879405 4.880802 1.405418 2.497051 14 C 2.845291 2.986845 5.878631 2.444053 3.848632 15 C 3.696217 3.731024 5.577335 2.992962 5.054645 16 C 1.733990 4.242928 7.149446 2.921899 4.305247 17 C 1.711923 6.381865 9.506664 4.961149 6.005591 18 C 2.539048 6.383227 8.743677 4.053926 5.426000 19 C 8.177500 11.596763 12.170071 7.951578 9.261504 20 C 3.977842 7.665996 9.427973 4.729305 6.147601 21 C 4.691881 8.767206 10.789739 6.050761 7.149863 22 C 6.065968 9.989799 11.576275 6.937098 8.060947 23 C 6.754678 10.242256 11.140033 6.739877 8.097763 24 C 6.292103 9.325926 9.829097 5.587921 7.231304 25 C 4.977556 8.007015 8.901540 4.450970 6.206902 26 C 5.279983 2.370178 3.625906 2.359276 3.000540 27 C 6.425999 3.619452 2.347297 2.650590 3.642208 28 C 7.597975 4.072679 1.345900 4.035401 4.655704 29 C 7.856484 3.613870 2.353769 4.949178 5.130462 30 C 6.953214 2.341467 3.609968 4.798794 4.696432 31 C 5.634314 1.350970 4.067815 3.686699 3.669787 32 H 8.068532 6.911577 6.747133 4.789882 3.125910 33 H 6.819824 3.391394 5.062060 4.311683 2.132354 34 H 4.065319 4.767032 5.738469 0.979232 3.268030 35 H 2.843826 2.282273 6.255916 3.359174 4.095243 36 H 2.446208 7.298844 10.587145 6.024919 6.935678 37 H 4.416315 8.788969 11.332373 6.554266 7.404181 38 H 6.760391 10.856849 12.628199 7.957123 8.912011 39 H 7.117133 9.755925 9.654415 5.778211 7.550829 40 H 4.925250 7.378310 7.886489 3.609851 5.701145 41 H 6.554156 4.510030 2.585707 2.254191 3.765221 42 H 8.889686 4.500935 2.600799 5.994176 6.099168 43 H 7.402677 2.556174 4.509235 5.768641 5.429315 44 H 4.203304 2.336201 6.165338 3.362757 2.072995 45 H 3.561061 3.858380 6.759214 2.710470 2.046298 46 H 4.186945 4.583960 5.430423 2.673448 5.208356 47 H 3.433851 4.305061 6.552647 3.971670 5.959024 48 H 4.594707 3.357517 4.872374 3.399833 5.234764 6 7 8 9 10 6 N 0.000000 7 N 2.259569 0.000000 8 N 4.523854 6.496920 0.000000 9 N 9.302255 11.400998 7.625968 0.000000 10 C 1.320914 1.357674 5.812820 10.099058 0.000000 11 C 2.200338 1.324223 5.720344 11.443512 2.088442 12 C 2.436295 3.603232 3.425485 10.100150 3.475800 13 C 3.296835 4.408094 2.976737 10.011846 4.288125 14 C 4.621173 5.891810 2.479189 10.047715 5.734108 15 C 5.761371 6.918537 3.180441 10.378394 6.792902 16 C 4.761645 6.466800 1.305240 8.887159 6.029469 17 C 6.127704 8.130062 2.306216 7.751653 7.446122 18 C 5.347554 7.460354 1.378363 6.855447 6.652983 19 C 8.370041 10.522411 6.480135 1.163149 9.249128 20 C 5.753874 7.980603 2.462554 5.386716 6.980903 21 C 6.673500 8.925011 3.730969 4.828435 7.864130 22 C 7.401369 9.655770 4.875716 3.507344 8.489015 23 C 7.320214 9.531233 5.084949 2.590716 8.314006 24 C 6.493166 8.653422 4.251596 3.506510 7.482726 25 C 5.658014 7.838560 2.871798 4.827899 6.774768 26 C 4.004118 4.343333 4.420424 11.326920 4.628718 27 C 4.367065 4.446895 5.161170 11.464347 4.740340 28 C 5.446534 5.011489 6.508175 12.768621 5.577398 29 C 6.142837 5.465087 7.192198 13.875328 6.253372 30 C 5.893099 5.379529 6.684387 13.771754 6.170975 31 C 4.894226 4.838882 5.365620 12.564779 5.409218 32 H 2.101126 2.151768 6.436817 9.828092 1.082223 33 H 3.228750 2.151634 6.202548 12.373729 3.148187 34 H 3.292969 5.073651 1.877921 8.151678 4.435938 35 H 5.073548 6.105401 3.320639 10.938892 6.126673 36 H 7.005114 9.031503 3.350843 7.709030 8.311384 37 H 7.040848 9.251976 4.072161 5.631986 8.257989 38 H 8.232981 10.474957 5.832605 3.493901 9.293490 39 H 6.745440 8.792537 4.891373 3.492754 7.614973 40 H 5.238248 7.306717 2.530084 5.640835 6.326745 41 H 4.162739 4.529304 4.897103 10.642416 4.552991 42 H 7.088687 6.188157 8.263544 14.870728 7.075367 43 H 6.693943 6.051102 7.451566 14.695552 6.943368 44 H 3.261101 3.958358 4.130278 11.031132 4.120165 45 H 2.526772 4.190813 2.838776 9.284999 3.756573 46 H 5.692884 6.979971 3.000623 9.657597 6.709154 47 H 6.664556 7.907452 3.481893 10.568640 7.757446 48 H 6.081482 6.897617 4.185934 11.340763 6.967942 11 12 13 14 15 11 C 0.000000 12 C 2.521274 0.000000 13 C 3.376815 1.553267 0.000000 14 C 4.782267 2.544604 1.565342 0.000000 15 C 5.865185 3.915868 2.561640 1.532920 0.000000 16 C 5.478906 3.003653 2.527886 1.504905 2.481716 17 C 7.289263 4.851772 4.829152 3.914222 4.663828 18 C 6.751427 4.449491 4.279572 3.670798 4.348432 19 C 10.479659 9.023757 8.928323 8.916136 9.275822 20 C 7.482052 5.432555 5.291703 4.934440 5.486369 21 C 8.485024 6.478132 6.537771 6.144703 6.773178 22 C 9.369745 7.556105 7.603007 7.343381 7.893296 23 C 9.361759 7.739172 7.631926 7.540895 7.945886 24 C 8.465949 6.893775 6.602419 6.601592 6.891507 25 C 7.482892 5.697340 5.348841 5.240386 5.579367 26 C 3.283220 2.515125 1.523309 2.534059 2.965855 27 C 3.707857 3.582054 2.533959 3.622626 3.646781 28 C 4.364533 4.722718 3.807473 4.766824 4.622569 29 C 4.665320 5.085641 4.352227 5.119157 5.040004 30 C 4.331794 4.399185 3.848796 4.413288 4.565895 31 C 3.644531 3.115188 2.561665 3.115570 3.550722 32 H 3.134148 4.462917 5.213572 6.641250 7.652050 33 H 1.080846 2.853576 3.583692 4.848877 5.869727 34 H 4.423276 2.668377 1.919009 2.460242 3.092356 35 H 4.876279 2.716605 2.166995 1.092756 2.149615 36 H 8.217215 5.812173 5.889324 4.950041 5.660950 37 H 8.732753 6.634523 6.832383 6.310142 7.044989 38 H 10.212921 8.417448 8.564367 8.272100 8.868469 39 H 8.707841 7.344771 6.941401 7.077936 7.236992 40 H 6.921664 5.207103 4.634207 4.621420 4.814259 41 H 4.012741 3.825366 2.728919 3.867403 3.823517 42 H 5.497503 6.133771 5.436259 6.169415 6.001133 43 H 4.978949 5.082592 4.698585 5.086835 5.269295 44 H 2.719030 1.090285 2.192107 2.807197 4.204556 45 H 3.300458 1.090372 2.176059 2.744026 4.197463 46 H 6.076127 4.244131 2.794417 2.171172 1.092664 47 H 6.814104 4.706943 3.511266 2.167592 1.092512 48 H 5.817451 4.218979 2.824103 2.173368 1.092862 16 17 18 19 20 16 C 0.000000 17 C 2.431657 0.000000 18 C 2.228545 1.370898 0.000000 19 C 7.733358 6.602205 5.692307 0.000000 20 C 3.596182 2.533338 1.468802 4.223570 0.000000 21 C 4.718832 3.023805 2.500999 3.713948 1.403505 22 C 5.975392 4.401063 3.771829 2.449912 2.423689 23 C 6.322200 5.199406 4.264741 1.427571 2.796000 24 C 5.545269 4.942123 3.763743 2.448867 2.425194 25 C 4.162807 3.762321 2.486727 3.713097 1.403185 26 C 3.865504 6.254973 5.755090 10.272829 6.758156 27 C 4.864272 7.227029 6.531608 10.476429 7.339647 28 C 6.117948 8.520202 7.882519 11.802790 8.715735 29 C 6.575222 8.995219 8.543323 12.869707 9.529095 30 C 5.876626 8.240047 7.971085 12.713901 9.095875 31 C 4.538322 6.882377 6.625335 11.485365 7.776131 32 H 6.817456 8.052513 7.171825 9.070644 7.294555 33 H 5.747118 7.687515 7.283646 11.379271 8.160934 34 H 2.394358 4.139929 3.128457 7.086370 3.750287 35 H 2.117707 4.261471 4.330151 9.793819 5.699868 36 H 3.490450 1.080885 2.216076 6.599584 2.939217 37 H 4.824500 2.737220 2.728968 4.579405 2.164544 38 H 6.860590 5.062260 4.644428 2.676942 3.406297 39 H 6.187643 5.880770 4.632821 2.675639 3.408325 40 H 3.789892 4.036021 2.690316 4.586539 2.154592 41 H 4.877140 7.111666 6.241191 9.697460 6.860686 42 H 7.638511 10.060684 9.617631 13.881672 10.596322 43 H 6.526366 8.811716 8.682501 13.619386 9.882915 44 H 3.411789 5.204792 5.069118 9.937858 6.192817 45 H 2.607719 4.012031 3.626702 8.196209 4.570369 46 H 2.767577 4.785537 4.189827 8.592027 5.094666 47 H 2.690415 4.469355 4.398515 9.456656 5.594138 48 H 3.436613 5.699060 5.404651 10.254082 6.533660 21 22 23 24 25 21 C 0.000000 22 C 1.384607 0.000000 23 C 2.409692 1.403017 0.000000 24 C 2.793833 2.432175 1.401926 0.000000 25 C 2.418153 2.791735 2.408318 1.385433 0.000000 26 C 8.036215 9.073655 9.017134 7.905445 6.697734 27 C 8.676645 9.578592 9.320685 8.094808 7.015179 28 C 10.057738 10.958249 10.672615 9.422517 8.369010 29 C 10.837427 11.838020 11.676783 10.479173 9.343412 30 C 10.340133 11.442397 11.444749 10.341278 9.114239 31 C 8.992907 10.120303 10.187024 9.138149 7.878165 32 H 8.089440 8.551334 8.274821 7.495914 6.974115 33 H 9.190781 10.160378 10.210273 9.298049 8.234705 34 H 5.077929 5.978351 5.831508 4.725280 3.528289 35 H 6.797583 8.067575 8.395722 7.544889 6.171094 36 H 2.927681 4.247602 5.268947 5.287271 4.290787 37 H 1.084688 2.131790 3.387749 3.878337 3.406662 38 H 2.145153 1.084505 2.162428 3.415236 3.876223 39 H 3.878587 3.415594 2.161559 1.084760 2.147206 40 H 3.400572 3.875856 3.391421 2.140442 1.084157 41 H 8.213374 9.000221 8.612350 7.335935 6.358436 42 H 11.912326 12.901096 12.709364 11.490177 10.377302 43 H 11.083031 12.237733 12.321383 11.261842 10.001559 44 H 7.162735 8.319532 8.623063 7.843313 6.607623 45 H 5.509415 6.604952 6.895384 6.177230 4.992648 46 H 6.448223 7.440830 7.324418 6.174410 4.941238 47 H 6.785517 7.948269 8.110587 7.154768 5.839520 48 H 7.835796 8.942893 8.946476 7.840286 6.555934 26 27 28 29 30 26 C 0.000000 27 C 1.395642 0.000000 28 C 2.408784 1.385741 0.000000 29 C 2.828987 2.430108 1.385701 0.000000 30 C 2.445316 2.786267 2.380951 1.390651 0.000000 31 C 1.396060 2.379867 2.721965 2.396067 1.385426 32 H 5.596788 5.566540 6.373795 7.140789 7.167461 33 H 3.140912 3.672750 4.079266 4.064424 3.582317 34 H 3.190070 3.609923 4.993714 5.874383 5.628025 35 H 2.780318 4.063701 5.023686 5.080552 4.121412 36 H 7.311569 8.304700 9.593302 10.039546 9.241172 37 H 8.347499 9.130494 10.501177 11.168908 10.546884 38 H 10.054230 10.604996 11.988093 12.839862 12.398572 39 H 8.121541 8.124775 9.394931 10.542400 10.547204 40 H 5.874798 6.075426 7.404403 8.425491 8.287425 41 H 2.148903 1.082920 2.146502 3.404631 3.869046 42 H 3.913087 3.407573 2.150136 1.084261 2.163075 43 H 3.412912 3.870059 3.378315 2.162824 1.084288 44 H 2.754741 4.004024 4.945198 5.006532 4.074107 45 H 3.459603 4.481326 5.707494 6.137981 5.439618 46 H 3.288426 3.622741 4.681678 5.367748 5.144396 47 H 3.977176 4.709649 5.604104 5.900882 5.329937 48 H 2.626106 3.180330 3.894648 4.165832 3.748293 31 32 33 34 35 31 C 0.000000 32 H 6.445642 0.000000 33 H 3.082569 4.165266 0.000000 34 H 4.426308 5.070463 4.993813 0.000000 35 H 2.844836 7.108045 4.739441 3.456074 0.000000 36 H 7.884818 8.870504 8.619509 5.183131 5.204082 37 H 9.173784 8.548034 9.373646 5.601725 6.809890 38 H 11.059064 9.314837 11.007230 6.999054 8.933221 39 H 9.423904 7.540803 9.566118 5.023195 8.083774 40 H 7.112660 6.590838 7.636040 2.759139 5.635719 41 H 3.369546 5.234028 4.246516 3.176491 4.543579 42 H 3.389480 7.916690 4.832099 6.929307 6.087829 43 H 2.137009 7.960501 4.083361 6.548697 4.590949 44 H 2.828779 5.158001 2.673908 3.642294 2.531245 45 H 4.113580 4.606988 3.783520 2.554033 3.008109 46 H 4.183097 7.462318 6.234057 2.696866 3.061016 47 H 4.360647 8.616326 6.781450 3.896819 2.501315 48 H 2.970666 7.870660 5.661564 3.771145 2.471938 36 37 38 39 40 36 H 0.000000 37 H 2.307497 0.000000 38 H 4.704903 2.453290 0.000000 39 H 6.300812 4.963076 4.312461 0.000000 40 H 4.764973 4.304494 4.960355 2.468511 0.000000 41 H 8.188745 8.777062 10.047563 7.265448 5.375618 42 H 11.101294 12.250866 13.908862 11.510461 9.438449 43 H 9.765327 11.208172 13.163976 11.518650 9.214588 44 H 6.099907 7.180317 9.128795 8.351782 6.160416 45 H 4.917498 5.614045 7.421551 6.741198 4.678057 46 H 5.794131 6.877415 8.462840 6.405440 4.069184 47 H 5.356163 6.961615 8.872396 7.578794 5.190559 48 H 6.693081 8.110074 9.928842 8.109207 5.724304 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.952931 2.518748 0.000000 44 H 4.489730 6.006672 4.554819 0.000000 45 H 4.556420 7.197127 6.095664 1.769355 0.000000 46 H 3.489977 6.317593 5.971629 4.766957 4.450020 47 H 4.901658 6.809832 5.895787 4.882222 4.845848 48 H 3.578333 5.061160 4.430604 4.373338 4.737968 46 47 48 46 H 0.000000 47 H 1.774878 0.000000 48 H 1.776606 1.769804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2282310 0.0720700 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1703994389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.033478 -0.002432 -0.000600 Rot= 0.999999 -0.000206 -0.000508 0.000969 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2761 2744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2133 325. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75155508 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000551259 0.001009913 -0.000265218 2 9 -0.000904909 0.000620659 0.000652581 3 9 -0.001788387 0.000586345 0.000851482 4 8 -0.002911597 0.000495596 0.000501502 5 7 -0.000642923 -0.001809527 0.001499377 6 7 -0.000287173 -0.000932475 0.000420035 7 7 -0.001707348 -0.000562481 -0.000540480 8 7 -0.000555350 0.001054344 0.000651967 9 7 -0.000892303 0.000752487 -0.000865692 10 6 -0.001605132 0.000312860 -0.000948836 11 6 0.002628091 0.001996415 0.000341652 12 6 0.001869502 -0.000007737 -0.000415958 13 6 0.001084758 -0.000255193 0.000379331 14 6 0.000811023 -0.000003056 0.000324006 15 6 -0.000159767 -0.000359227 0.000302464 16 6 0.000676263 -0.000753240 -0.000708829 17 6 -0.000047179 -0.000272326 -0.000057074 18 6 0.000518376 -0.000021998 -0.000298943 19 6 0.001390160 -0.001323550 0.001519019 20 6 0.000516819 -0.000072312 0.000168573 21 6 0.000652467 -0.000390850 -0.000986155 22 6 0.000389321 0.000013209 -0.001267323 23 6 0.000076484 0.000158391 0.000036807 24 6 -0.001312893 0.000433693 0.000839811 25 6 -0.000811501 0.000217343 0.000249530 26 6 0.000093202 -0.000128386 -0.000848562 27 6 -0.000266744 0.000008074 0.000353906 28 6 0.001802687 -0.000444167 -0.001111336 29 6 0.000042332 -0.000114148 -0.000015696 30 6 0.000090652 -0.000123965 0.000237057 31 6 0.000905894 0.000067770 -0.000467455 32 1 -0.000224344 -0.000028360 -0.000153111 33 1 0.000195423 0.000021685 -0.000434858 34 1 0.001399714 -0.000543808 -0.000872906 35 1 -0.000264779 0.000433937 -0.000151570 36 1 0.000186334 -0.000092904 -0.000136712 37 1 -0.000186834 0.000256744 -0.000139680 38 1 0.000458055 -0.000189025 0.000084884 39 1 0.000063993 -0.000016919 0.000403733 40 1 -0.000327923 0.000341460 -0.000147563 41 1 -0.000035251 0.000245459 0.000226855 42 1 0.000219142 -0.000102343 0.000115998 43 1 -0.000169701 0.000016994 0.000139890 44 1 -0.000472642 0.000298052 -0.000650097 45 1 -0.000031590 -0.000402448 0.000865493 46 1 0.000158569 0.000221479 0.000016302 47 1 -0.000154820 -0.000396120 0.000069388 48 1 0.000083088 -0.000216341 0.000232410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911597 RMS 0.000744894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822644 RMS 0.000540701 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.55D-05 DEPred=-3.23D-04 R= 1.72D-01 Trust test= 1.72D-01 RLast= 2.68D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00332 0.00460 0.00608 0.00811 Eigenvalues --- 0.01093 0.01177 0.01284 0.01492 0.01582 Eigenvalues --- 0.01703 0.01719 0.01764 0.01802 0.01871 Eigenvalues --- 0.02018 0.02080 0.02088 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02191 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02354 0.02466 Eigenvalues --- 0.02480 0.02535 0.02562 0.04203 0.04506 Eigenvalues --- 0.04925 0.05374 0.05469 0.05562 0.05647 Eigenvalues --- 0.05903 0.06643 0.07286 0.09584 0.12590 Eigenvalues --- 0.15482 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16407 0.16467 Eigenvalues --- 0.17636 0.18754 0.20285 0.21904 0.22071 Eigenvalues --- 0.22293 0.22704 0.23226 0.23518 0.23696 Eigenvalues --- 0.23730 0.24311 0.24617 0.24934 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25161 Eigenvalues --- 0.26197 0.27375 0.28101 0.29172 0.29317 Eigenvalues --- 0.30510 0.31220 0.33508 0.34262 0.34434 Eigenvalues --- 0.34485 0.34564 0.34641 0.34690 0.35322 Eigenvalues --- 0.35412 0.35420 0.35454 0.35474 0.35503 Eigenvalues --- 0.35600 0.35708 0.35846 0.35872 0.35972 Eigenvalues --- 0.36337 0.39561 0.41170 0.41736 0.42472 Eigenvalues --- 0.42948 0.43063 0.44670 0.45513 0.46393 Eigenvalues --- 0.46745 0.46819 0.47005 0.47057 0.47658 Eigenvalues --- 0.47852 0.48140 0.48389 0.49437 0.52179 Eigenvalues --- 0.52299 0.53955 0.54447 0.56756 0.59705 Eigenvalues --- 0.63142 0.64096 1.26790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.53052745D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31231 0.23408 0.17417 0.27944 Iteration 1 RMS(Cart)= 0.06506055 RMS(Int)= 0.00035507 Iteration 2 RMS(Cart)= 0.00115488 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00014 0.00406 0.00000 0.00406 3.28083 R2 3.23507 0.00051 0.00199 0.00000 0.00199 3.23706 R3 2.55296 0.00124 0.00324 0.00000 0.00324 2.55620 R4 2.54338 -0.00205 -0.00629 0.00000 -0.00629 2.53709 R5 2.65586 -0.00128 -0.00599 0.00000 -0.00599 2.64987 R6 1.85048 -0.00081 -0.00516 0.00000 -0.00516 1.84532 R7 2.54972 -0.00107 -0.00050 0.00000 -0.00050 2.54922 R8 2.53701 0.00158 0.00400 0.00000 0.00400 2.54101 R9 2.73640 -0.00193 -0.00613 0.00000 -0.00613 2.73027 R10 2.49617 -0.00010 -0.00049 0.00000 -0.00049 2.49568 R11 2.56563 -0.00038 -0.00057 0.00000 -0.00057 2.56506 R12 2.50242 -0.00282 -0.00508 0.00000 -0.00508 2.49734 R13 2.46655 -0.00079 -0.00241 0.00000 -0.00241 2.46414 R14 2.60473 -0.00088 -0.00108 0.00000 -0.00108 2.60365 R15 2.19803 -0.00144 -0.00109 0.00000 -0.00109 2.19694 R16 2.04511 -0.00027 -0.00051 0.00000 -0.00051 2.04460 R17 2.04250 0.00019 0.00050 0.00000 0.00050 2.04300 R18 2.93525 -0.00090 -0.00040 0.00000 -0.00040 2.93485 R19 2.06034 0.00071 0.00136 0.00000 0.00136 2.06170 R20 2.06050 0.00094 0.00139 0.00000 0.00139 2.06189 R21 2.95807 -0.00104 -0.00140 0.00000 -0.00140 2.95666 R22 2.87864 0.00004 0.00075 0.00000 0.00075 2.87939 R23 2.89680 0.00021 -0.00022 0.00000 -0.00022 2.89657 R24 2.84386 -0.00123 -0.00212 0.00000 -0.00212 2.84174 R25 2.06501 0.00049 0.00124 0.00000 0.00124 2.06625 R26 2.06484 -0.00000 -0.00038 0.00000 -0.00038 2.06446 R27 2.06455 0.00035 0.00052 0.00000 0.00052 2.06507 R28 2.06521 -0.00029 -0.00001 0.00000 -0.00001 2.06520 R29 2.59062 0.00015 0.00010 0.00000 0.00010 2.59073 R30 2.04258 -0.00019 -0.00036 0.00000 -0.00036 2.04221 R31 2.77563 -0.00013 -0.00002 0.00000 -0.00002 2.77561 R32 2.69772 0.00097 0.00167 0.00000 0.00167 2.69938 R33 2.65224 -0.00107 -0.00167 0.00000 -0.00167 2.65057 R34 2.65163 -0.00144 -0.00183 0.00000 -0.00183 2.64981 R35 2.61653 0.00025 -0.00023 0.00000 -0.00023 2.61629 R36 2.04976 0.00020 0.00066 0.00000 0.00066 2.05043 R37 2.65132 -0.00109 -0.00122 0.00000 -0.00122 2.65010 R38 2.04942 0.00001 0.00029 0.00000 0.00029 2.04970 R39 2.64926 -0.00080 -0.00128 0.00000 -0.00128 2.64798 R40 2.61809 0.00039 -0.00006 0.00000 -0.00006 2.61803 R41 2.04990 -0.00009 0.00015 0.00000 0.00015 2.05005 R42 2.04876 0.00011 0.00013 0.00000 0.00013 2.04889 R43 2.63738 -0.00053 -0.00058 0.00000 -0.00058 2.63680 R44 2.63817 -0.00004 -0.00042 0.00000 -0.00042 2.63775 R45 2.61867 0.00007 0.00075 0.00000 0.00075 2.61942 R46 2.04642 -0.00006 -0.00009 0.00000 -0.00009 2.04633 R47 2.61860 -0.00020 0.00057 0.00000 0.00057 2.61917 R48 2.62795 0.00024 -0.00016 0.00000 -0.00016 2.62779 R49 2.04896 -0.00011 -0.00006 0.00000 -0.00006 2.04890 R50 2.61807 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-2.95262 D8 0.00185 0.00006 0.00144 0.00000 0.00145 0.00329 D9 3.10604 0.00009 -0.00319 0.00000 -0.00321 3.10283 D10 -0.00360 -0.00001 -0.00110 0.00000 -0.00110 -0.00470 D11 -3.12492 -0.00020 -0.00820 0.00000 -0.00820 -3.13312 D12 -3.10386 -0.00003 0.00443 0.00000 0.00442 -3.09944 D13 0.05800 -0.00022 -0.00267 0.00000 -0.00268 0.05532 D14 -1.56011 -0.00005 -0.01791 0.00000 -0.01791 -1.57803 D15 2.57365 0.00010 -0.01606 0.00000 -0.01606 2.55759 D16 0.53651 -0.00007 -0.01907 0.00000 -0.01907 0.51745 D17 1.53602 -0.00001 -0.02384 0.00000 -0.02384 1.51218 D18 -0.61340 0.00014 -0.02199 0.00000 -0.02199 -0.63539 D19 -2.65054 -0.00003 -0.02499 0.00000 -0.02500 -2.67553 D20 0.00045 -0.00010 -0.00138 0.00000 -0.00139 -0.00093 D21 3.13253 0.00002 -0.00026 0.00000 -0.00026 3.13226 D22 -0.00251 0.00010 0.00075 0.00000 0.00075 -0.00176 D23 -3.13440 -0.00003 -0.00040 0.00000 -0.00040 -3.13480 D24 0.00357 -0.00005 0.00023 0.00000 0.00023 0.00380 D25 3.12395 0.00015 0.00765 0.00000 0.00765 3.13161 D26 -0.01698 0.00037 0.00646 0.00000 0.00645 -0.01053 D27 -3.11702 -0.00009 -0.00759 0.00000 -0.00758 -3.12460 D28 0.01816 -0.00011 -0.00371 0.00000 -0.00370 0.01445 D29 -3.13617 -0.00015 -0.00504 0.00000 -0.00504 -3.14121 D30 0.94419 -0.00004 -0.02311 0.00000 -0.02311 0.92108 D31 3.06377 -0.00052 -0.02604 0.00000 -0.02604 3.03774 D32 -1.10737 0.00011 -0.02391 0.00000 -0.02391 -1.13128 D33 3.07266 0.00006 -0.01940 0.00000 -0.01940 3.05326 D34 -1.09094 -0.00042 -0.02233 0.00000 -0.02233 -1.11326 D35 1.02110 0.00022 -0.02020 0.00000 -0.02020 1.00091 D36 -1.12231 -0.00001 -0.01956 0.00000 -0.01956 -1.14187 D37 0.99728 -0.00049 -0.02249 0.00000 -0.02249 0.97479 D38 3.10931 0.00014 -0.02036 0.00000 -0.02036 3.08896 D39 -1.10537 0.00085 0.04963 0.00000 0.04963 -1.05574 D40 1.03011 0.00085 0.04512 0.00000 0.04512 1.07523 D41 3.09422 0.00025 0.04433 0.00000 0.04432 3.13854 D42 3.06798 0.00073 0.04747 0.00000 0.04747 3.11546 D43 -1.07972 0.00074 0.04296 0.00000 0.04296 -1.03676 D44 0.98439 0.00014 0.04216 0.00000 0.04216 1.02655 D45 0.96213 0.00081 0.04733 0.00000 0.04733 1.00946 D46 3.09761 0.00082 0.04282 0.00000 0.04282 3.14043 D47 -1.12147 0.00021 0.04202 0.00000 0.04202 -1.07944 D48 -0.01400 -0.00012 -0.00675 0.00000 -0.00675 -0.02076 D49 3.13496 0.00011 -0.00074 0.00000 -0.00074 3.13422 D50 2.06370 0.00053 -0.00302 0.00000 -0.00303 2.06068 D51 -1.07052 0.00077 0.00299 0.00000 0.00299 -1.06753 D52 -2.11685 -0.00024 -0.00221 0.00000 -0.00221 -2.11906 D53 1.03211 -0.00000 0.00380 0.00000 0.00380 1.03591 D54 1.02170 -0.00061 -0.01252 0.00000 -0.01252 1.00918 D55 3.11629 -0.00066 -0.01147 0.00000 -0.01147 3.10482 D56 -1.08067 -0.00044 -0.00754 0.00000 -0.00753 -1.08820 D57 -1.12650 0.00025 -0.00449 0.00000 -0.00450 -1.13099 D58 0.96810 0.00020 -0.00345 0.00000 -0.00345 0.96465 D59 3.05432 0.00042 0.00049 0.00000 0.00049 3.05481 D60 3.09647 0.00005 -0.00837 0.00000 -0.00837 3.08810 D61 -1.09212 0.00000 -0.00733 0.00000 -0.00732 -1.09944 D62 0.99410 0.00023 -0.00339 0.00000 -0.00339 0.99072 D63 2.38771 -0.00040 -0.00896 0.00000 -0.00896 2.37875 D64 -0.79919 0.00013 0.00641 0.00000 0.00641 -0.79278 D65 -1.73996 -0.00005 -0.01489 0.00000 -0.01489 -1.75485 D66 1.35632 0.00048 0.00049 0.00000 0.00049 1.35681 D67 0.32651 0.00015 -0.00898 0.00000 -0.00898 0.31753 D68 -2.86039 0.00067 0.00639 0.00000 0.00639 -2.85399 D69 -0.01091 -0.00020 -0.00073 0.00000 -0.00073 -0.01164 D70 -3.13878 -0.00015 0.00072 0.00000 0.00072 -3.13806 D71 3.10578 -0.00002 -0.00221 0.00000 -0.00221 3.10357 D72 -0.02209 0.00003 -0.00075 0.00000 -0.00075 -0.02285 D73 2.86468 0.00009 -0.00061 0.00000 -0.00061 2.86407 D74 -0.27676 0.00007 -0.00208 0.00000 -0.00208 -0.27884 D75 -0.29134 0.00003 -0.00212 0.00000 -0.00213 -0.29347 D76 2.85041 0.00002 -0.00360 0.00000 -0.00360 2.84681 D77 3.13305 -0.00003 -0.00338 0.00000 -0.00338 3.12968 D78 -0.02454 -0.00008 -0.00589 0.00000 -0.00589 -0.03043 D79 -0.00869 -0.00002 -0.00192 0.00000 -0.00192 -0.01061 D80 3.11690 -0.00007 -0.00443 0.00000 -0.00443 3.11247 D81 -3.13632 0.00004 0.00340 0.00000 0.00340 -3.13292 D82 -0.00554 0.00010 0.00521 0.00000 0.00521 -0.00033 D83 0.00543 0.00003 0.00196 0.00000 0.00196 0.00739 D84 3.13620 0.00008 0.00377 0.00000 0.00377 3.13997 D85 0.00655 -0.00001 0.00003 0.00000 0.00004 0.00659 D86 3.13925 -0.00002 -0.00052 0.00000 -0.00052 3.13873 D87 -3.11927 0.00004 0.00254 0.00000 0.00254 -3.11673 D88 0.01343 0.00003 0.00199 0.00000 0.00199 0.01542 D89 3.13687 0.00003 0.00218 0.00000 0.00218 3.13906 D90 -0.00108 0.00004 0.00185 0.00000 0.00185 0.00076 D91 0.00418 0.00004 0.00270 0.00000 0.00270 0.00688 D92 -3.13378 0.00004 0.00237 0.00000 0.00237 -3.13141 D93 -3.14009 -0.00003 -0.00214 0.00000 -0.00214 3.14096 D94 0.00662 -0.00006 -0.00322 0.00000 -0.00322 0.00340 D95 -0.00213 -0.00003 -0.00181 0.00000 -0.00181 -0.00393 D96 -3.13860 -0.00006 -0.00289 0.00000 -0.00289 -3.14149 D97 -0.00010 0.00000 -0.00011 0.00000 -0.00011 -0.00021 D98 -3.13085 -0.00005 -0.00190 0.00000 -0.00189 -3.13275 D99 3.13638 0.00003 0.00096 0.00000 0.00096 3.13733 D100 0.00562 -0.00002 -0.00082 0.00000 -0.00082 0.00480 D101 -3.12932 0.00006 0.00274 0.00000 0.00274 -3.12657 D102 0.01690 0.00000 -0.00241 0.00000 -0.00241 0.01449 D103 0.00531 -0.00017 -0.00295 0.00000 -0.00295 0.00237 D104 -3.13166 -0.00022 -0.00810 0.00000 -0.00810 -3.13976 D105 -0.00980 0.00006 -0.00330 0.00000 -0.00329 -0.01310 D106 3.12968 -0.00006 -0.00363 0.00000 -0.00363 3.12605 D107 3.13892 0.00029 0.00254 0.00000 0.00254 3.14146 D108 -0.00478 0.00017 0.00221 0.00000 0.00221 -0.00258 D109 3.13842 0.00007 0.00184 0.00000 0.00184 3.14026 D110 -0.00264 0.00005 0.00191 0.00000 0.00191 -0.00074 D111 -0.00782 0.00013 0.00703 0.00000 0.00703 -0.00080 D112 3.13430 0.00011 0.00710 0.00000 0.00709 3.14139 D113 3.14119 0.00005 0.00016 0.00000 0.00015 3.14135 D114 0.00197 -0.00005 -0.00142 0.00000 -0.00142 0.00055 D115 -0.00093 0.00007 0.00009 0.00000 0.00009 -0.00084 D116 -3.14016 -0.00003 -0.00148 0.00000 -0.00148 3.14154 D117 0.00158 -0.00007 -0.00089 0.00000 -0.00089 0.00069 D118 -3.13899 -0.00010 -0.00066 0.00000 -0.00066 -3.13964 D119 3.14078 0.00002 0.00069 0.00000 0.00069 3.14147 D120 0.00022 -0.00001 0.00093 0.00000 0.00093 0.00114 D121 3.14086 -0.00017 -0.00061 0.00000 -0.00061 3.14025 D122 0.00135 -0.00005 -0.00029 0.00000 -0.00028 0.00106 D123 -0.00174 -0.00014 -0.00084 0.00000 -0.00084 -0.00258 D124 -3.14125 -0.00002 -0.00051 0.00000 -0.00051 3.14142 Item Value Threshold Converged? Maximum Force 0.002823 0.000002 NO RMS Force 0.000541 0.000001 NO Maximum Displacement 0.276369 0.000006 NO RMS Displacement 0.065282 0.000004 NO Predicted change in Energy=-2.224251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969715 7.945791 6.682656 2 9 0 -2.011462 10.800125 2.803243 3 9 0 2.379697 9.394247 -0.042943 4 8 0 1.080801 8.423916 4.467046 5 7 0 1.120315 11.194192 5.092727 6 7 0 2.119945 10.922731 5.956915 7 7 0 2.724627 12.582137 4.547636 8 7 0 -0.486200 7.380495 6.491391 9 7 0 3.763828 4.237892 11.989812 10 6 0 3.056133 11.779190 5.590629 11 6 0 1.498764 12.180400 4.260718 12 6 0 -0.106330 10.431182 5.117158 13 6 0 -0.055911 9.193389 4.180512 14 6 0 -1.353281 8.341156 4.376735 15 6 0 -1.369587 7.123877 3.445368 16 6 0 -1.473151 7.885180 5.804701 17 6 0 -2.189234 7.253543 8.041309 18 6 0 -0.865769 7.023977 7.766984 19 6 0 2.980583 4.714070 11.274723 20 6 0 0.122506 6.437853 8.681924 21 6 0 -0.117993 6.367199 10.061963 22 6 0 0.813173 5.800323 10.915413 23 6 0 2.015420 5.297053 10.397758 24 6 0 2.271563 5.369512 9.022024 25 6 0 1.330558 5.935590 8.177388 26 6 0 0.063437 9.652401 2.732499 27 6 0 1.181459 9.306316 1.972759 28 6 0 1.291262 9.742596 0.661658 29 6 0 0.320266 10.523774 0.055086 30 6 0 -0.800394 10.874734 0.799818 31 6 0 -0.908152 10.437572 2.109690 32 1 0 4.009209 11.830075 6.100221 33 1 0 0.856225 12.573114 3.485016 34 1 0 0.910845 7.995093 5.327732 35 1 0 -2.213242 8.976261 4.147262 36 1 0 -2.741431 7.036163 8.944483 37 1 0 -1.033586 6.773666 10.478836 38 1 0 0.619904 5.752346 11.981632 39 1 0 3.201841 4.979838 8.622512 40 1 0 1.522695 5.985448 7.111488 41 1 0 1.959762 8.696766 2.414689 42 1 0 0.440505 10.846568 -0.972973 43 1 0 -1.592898 11.482465 0.377339 44 1 0 -0.936654 11.084437 4.844928 45 1 0 -0.245600 10.104281 6.148783 46 1 0 -0.488273 6.502556 3.620656 47 1 0 -2.263917 6.521490 3.622814 48 1 0 -1.371904 7.440029 2.399246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910735 0.000000 3 F 8.714810 5.418445 0.000000 4 O 4.641574 4.239894 4.792565 0.000000 5 N 5.459701 3.899366 5.585781 2.840329 0.000000 6 N 5.940835 5.198962 6.196937 3.089273 1.348989 7 N 7.647193 5.352477 5.599556 4.472076 2.190282 8 N 2.554210 5.255733 7.413911 2.764451 4.368230 9 N 9.341039 12.681085 13.164004 9.017396 10.146332 10 C 7.224841 5.865885 6.154889 4.052437 2.082671 11 C 6.615512 4.043646 5.201941 3.785292 1.344644 12 C 4.102064 3.019909 5.820843 2.420959 1.444798 13 C 4.038252 2.881432 4.879560 1.402250 2.493764 14 C 2.843667 2.992592 5.880279 2.437162 3.843324 15 C 3.703510 3.786704 5.601788 2.956066 5.047858 16 C 1.736140 4.218463 7.163565 2.932955 4.264099 17 C 1.712979 6.328284 9.529579 4.983799 5.930933 18 C 2.540097 6.341185 8.783290 4.079038 5.337309 19 C 8.181513 11.564020 12.261920 7.982268 9.147112 20 C 3.979042 7.625098 9.484644 4.756886 6.041582 21 C 4.695102 8.713500 10.840231 6.080320 7.037512 22 C 6.068731 9.939008 11.638550 6.966799 7.943036 23 C 6.757911 10.206676 11.221761 6.769352 7.982531 24 C 6.291331 9.301026 9.918861 5.612051 7.119806 25 C 4.976693 7.982119 8.979802 4.474459 6.100182 26 C 5.264624 2.372230 3.624194 2.356451 3.010778 27 C 6.423894 3.621590 2.346606 2.647684 3.647193 28 C 7.591894 4.075873 1.342572 4.032889 4.665912 29 C 7.835475 3.614650 2.350893 4.945019 5.144645 30 C 6.920438 2.342214 3.607640 4.795203 4.713836 31 C 5.600986 1.352684 4.065993 3.683459 3.685874 32 H 8.008262 6.941134 6.806397 4.779618 3.124915 33 H 6.802561 3.439758 4.987250 4.269738 2.134457 34 H 4.110596 4.772958 5.741020 0.976501 3.214551 35 H 2.839427 2.274550 6.231181 3.355304 4.114089 36 H 2.448550 7.239827 10.609446 6.048368 6.858448 37 H 4.419667 8.722577 11.367752 6.582976 7.293182 38 H 6.765775 10.800323 12.686635 7.988661 8.793242 39 H 7.116742 9.742595 9.759766 5.798998 7.443811 40 H 4.920222 7.364262 7.971214 3.624151 5.600742 41 H 6.563478 4.510622 2.588973 2.249264 3.756820 42 H 8.868640 4.502678 2.595122 5.989410 6.113568 43 H 7.359397 2.554564 4.507638 5.764468 5.447891 44 H 4.166735 2.324763 6.143794 3.360252 2.074746 45 H 3.516376 3.846441 6.762677 2.722352 2.041785 46 H 4.197181 4.632209 5.478055 2.621067 5.173586 47 H 3.448104 4.363730 6.576750 3.939427 5.953807 48 H 4.599609 3.444197 4.884441 3.355532 5.249737 6 7 8 9 10 6 N 0.000000 7 N 2.259499 0.000000 8 N 4.430021 6.414411 0.000000 9 N 9.153430 11.229085 7.627013 0.000000 10 C 1.320657 1.357370 5.719092 9.915723 0.000000 11 C 2.201063 1.321536 5.652881 11.311624 2.086871 12 C 2.429632 3.600734 3.367418 10.028376 3.470227 13 C 3.298573 4.398840 2.968483 10.006624 4.284813 14 C 4.607038 5.885955 2.479207 10.048906 5.721586 15 C 5.737246 6.911598 3.181899 10.377301 6.772081 16 C 4.707466 6.423626 1.303965 8.887309 5.976920 17 C 6.031307 8.046472 2.306228 7.753952 7.348551 18 C 5.233653 7.358552 1.377794 6.857676 6.536811 19 C 8.219930 10.354984 6.481410 1.162570 9.068107 20 C 5.615120 7.849561 2.461205 5.388987 6.833166 21 C 6.527837 8.781444 3.729790 4.828983 7.704386 22 C 7.247994 9.497118 4.874144 3.507405 8.314509 23 C 7.168003 9.370131 5.085129 2.591021 8.136933 24 C 6.344771 8.499846 4.248930 3.509300 7.312592 25 C 5.515905 7.700332 2.868963 4.830896 6.619411 26 C 4.029866 4.354309 4.426389 11.344939 4.652781 27 C 4.400801 4.443238 5.187283 11.519501 4.766392 28 C 5.488095 5.021788 6.536412 12.835202 5.617583 29 C 6.183009 5.495527 7.208093 13.921499 6.301053 30 C 5.926747 5.420990 6.685988 13.787522 6.216326 31 C 4.919948 4.872353 5.359390 12.565040 5.443568 32 H 2.100744 2.150876 6.337229 9.611906 1.081955 33 H 3.229712 2.149458 6.148470 12.258125 3.146986 34 H 3.229374 4.993929 1.919262 8.163295 4.357840 35 H 5.083316 6.127413 3.320254 10.939977 6.140524 36 H 6.903909 8.942477 3.349969 7.708614 8.207094 37 H 6.899802 9.112719 4.070331 5.632794 8.104051 38 H 8.079618 10.312139 5.832417 3.489684 9.116084 39 H 6.602567 8.638710 4.889425 3.493569 7.446122 40 H 5.105537 7.178738 2.523160 5.645766 6.183194 41 H 4.186639 4.497843 4.933031 10.715372 4.559601 42 H 7.130896 6.221458 8.281858 14.924908 7.126863 43 H 6.725338 6.102596 7.445305 14.697887 6.991419 44 H 3.256603 3.966922 4.078349 10.955322 4.120813 45 H 2.510474 4.186370 2.755771 9.198241 3.744102 46 H 5.639047 6.938539 3.001982 9.656699 6.654808 47 H 6.636053 7.903942 3.482370 10.561969 7.734251 48 H 6.081055 6.916533 4.187322 11.340564 6.972859 11 12 13 14 15 11 C 0.000000 12 C 2.523803 0.000000 13 C 3.368335 1.553055 0.000000 14 C 4.784079 2.543879 1.564600 0.000000 15 C 5.870320 3.915222 2.559113 1.532801 0.000000 16 C 5.446566 2.970361 2.521501 1.503785 2.481281 17 C 7.222750 4.794428 4.818695 3.912905 4.670258 18 C 6.668853 4.382621 4.269074 3.669661 4.352031 19 C 10.350755 8.951537 8.922580 8.917419 9.275233 20 C 7.376855 5.357854 5.280864 4.933068 5.488031 21 C 8.370284 6.400562 6.525540 6.143636 6.776310 22 C 9.244478 7.477305 7.591251 7.341911 7.894162 23 C 9.236376 7.664583 7.624040 7.541049 7.945519 24 C 8.345983 6.820766 6.593891 6.599156 6.887296 25 C 7.373347 5.624944 5.339529 5.237815 5.576273 26 C 3.284264 2.514342 1.523705 2.535738 2.992520 27 C 3.687248 3.579242 2.533379 3.624299 3.665986 28 C 4.351917 4.720053 3.807734 4.770686 4.656915 29 C 4.671253 5.080859 4.350928 5.122620 5.090081 30 C 4.355309 4.395212 3.848411 4.418036 4.625133 31 C 3.668462 3.112527 2.561759 3.119711 3.602435 32 H 3.131906 4.456565 5.211775 6.625651 7.624171 33 H 1.081108 2.859768 3.569069 4.856598 5.886425 34 H 4.359009 2.648304 1.920064 2.480004 3.082642 35 H 4.904932 2.737986 2.168485 1.093412 2.153076 36 H 8.147397 5.754852 5.878866 4.949170 5.668325 37 H 8.620357 6.556281 6.817609 6.308317 7.050193 38 H 10.084879 8.339060 8.553068 8.272234 8.871695 39 H 8.589168 7.276582 6.935295 7.076313 7.231713 40 H 6.819449 5.137667 4.623149 4.615135 4.806428 41 H 3.969389 3.818412 2.725381 3.866825 3.823721 42 H 5.503685 6.128726 5.434873 6.173665 6.054470 43 H 5.012596 5.077496 4.697481 5.091209 5.334788 44 H 2.733806 1.091004 2.189343 2.813961 4.222824 45 H 3.304219 1.091105 2.177108 2.734176 4.177871 46 H 6.049455 4.221315 2.782257 2.168028 1.092465 47 H 6.825536 4.708920 3.510749 2.169986 1.092786 48 H 5.846104 4.235058 2.824715 2.173210 1.092854 16 17 18 19 20 16 C 0.000000 17 C 2.431904 0.000000 18 C 2.227361 1.370953 0.000000 19 C 7.733876 6.605369 5.695115 0.000000 20 C 3.594342 2.533748 1.468790 4.226422 0.000000 21 C 4.718581 3.026332 2.501491 3.715481 1.402619 22 C 5.974386 4.403040 3.772106 2.450860 2.423208 23 C 6.321764 5.201905 4.266672 1.428453 2.797970 24 C 5.540996 4.940656 3.762344 2.450912 2.423936 25 C 4.158285 3.760911 2.485331 3.715936 1.402217 26 C 3.862978 6.246000 5.754830 10.289142 6.762578 27 C 4.873434 7.238974 6.555399 10.528633 7.373083 28 C 6.127223 8.530445 7.907549 11.864950 8.752827 29 C 6.575454 8.987311 8.551528 12.911631 9.547575 30 C 5.868466 8.214688 7.960779 12.726870 9.092044 31 C 4.526261 6.852979 6.607526 11.483840 7.762362 32 H 6.760607 7.945638 7.045714 8.858389 7.130758 33 H 5.725702 7.637569 7.217578 11.267520 8.073885 34 H 2.433725 4.186154 3.170074 7.100396 3.781148 35 H 2.117852 4.258162 4.327757 9.795040 5.697578 36 H 3.491074 1.080694 2.214669 6.600271 2.937523 37 H 4.824544 2.739953 2.728546 4.581367 2.162918 38 H 6.861803 5.066655 4.646239 2.674050 3.406670 39 H 6.183577 5.879729 4.632050 2.674661 3.407586 40 H 3.780446 4.031259 2.685699 4.590683 2.152084 41 H 4.892417 7.138341 6.279244 9.767505 6.910602 42 H 7.639945 10.053986 9.628364 13.930743 10.618612 43 H 6.512377 8.773588 8.661044 13.619137 9.866958 44 H 3.382934 5.144080 5.003076 9.862484 6.118423 45 H 2.559235 3.935235 3.534325 8.107890 4.471576 46 H 2.766167 4.795771 4.196000 8.591646 5.098399 47 H 2.691763 4.479351 4.402437 9.451099 5.594337 48 H 3.435918 5.704006 5.407576 10.254224 6.535263 21 22 23 24 25 21 C 0.000000 22 C 1.384483 0.000000 23 C 2.410274 1.402371 0.000000 24 C 2.790489 2.428461 1.401251 0.000000 25 C 2.415825 2.789760 2.409732 1.385404 0.000000 26 C 8.034085 9.075279 9.029700 7.923199 6.713203 27 C 8.704149 9.612423 9.367512 8.147323 7.062680 28 C 10.086875 10.995889 10.727483 9.485809 8.425025 29 C 10.844666 11.853297 11.711662 10.525205 9.383172 30 C 10.323318 11.431470 11.452501 10.360939 9.130424 31 C 8.968330 10.099891 10.181565 9.142000 7.880141 32 H 7.910259 8.352163 8.069968 7.300357 6.799613 33 H 9.094983 10.054022 10.103009 9.195299 8.142486 34 H 5.110919 6.004059 5.848475 4.732126 3.540939 35 H 6.795658 8.065583 8.395645 7.542242 6.168154 36 H 2.928942 4.248184 5.269169 5.283355 4.287282 37 H 1.085038 2.132724 3.388716 3.875301 3.404146 38 H 2.146547 1.084656 2.159494 3.410839 3.874387 39 H 3.875318 3.411206 2.158638 1.084837 2.147859 40 H 3.397484 3.873956 3.393558 2.142505 1.084226 41 H 8.259827 9.053527 8.677011 7.404371 6.420957 42 H 11.922520 12.920418 12.750333 11.543434 10.423004 43 H 11.051391 12.211753 12.316171 11.270884 10.007756 44 H 7.080960 8.236173 8.546489 7.771818 6.538820 45 H 5.412489 6.508902 6.802605 6.083556 4.896682 46 H 6.453361 7.443142 7.324672 6.170515 4.938968 47 H 6.789068 7.947991 8.106284 7.144865 5.831610 48 H 7.838399 8.943618 8.946648 7.837288 6.553897 26 27 28 29 30 26 C 0.000000 27 C 1.395333 0.000000 28 C 2.409165 1.386140 0.000000 29 C 2.827330 2.429265 1.386003 0.000000 30 C 2.444496 2.786300 2.382405 1.390567 0.000000 31 C 1.395840 2.380119 2.723456 2.395379 1.385095 32 H 5.626094 5.603701 6.428279 7.201276 7.220750 33 H 3.118550 3.614508 4.021498 4.031311 3.583179 34 H 3.193745 3.612254 4.997072 5.877398 5.632289 35 H 2.764414 4.044922 5.001825 5.055627 4.099479 36 H 7.300735 8.315503 9.601697 10.027901 9.210746 37 H 8.336445 9.147354 10.516485 11.160233 10.514587 38 H 10.053186 10.635957 12.021424 12.849078 12.380997 39 H 8.147066 8.186548 9.471503 10.603749 10.581221 40 H 5.895042 6.127899 7.467933 8.475556 8.314989 41 H 2.147159 1.082870 2.147969 3.404943 3.869085 42 H 3.911360 3.405691 2.148153 1.084232 2.164119 43 H 3.411650 3.870148 3.380290 2.164054 1.084384 44 H 2.741033 3.987164 4.925840 4.983651 4.052834 45 H 3.459869 4.484688 5.709755 6.134275 5.432571 46 H 3.318845 3.655768 4.735005 5.434816 5.212532 47 H 4.001479 4.727425 5.637664 5.951887 5.390913 48 H 2.658167 3.191329 3.926001 4.227057 3.831709 31 32 33 34 35 31 C 0.000000 32 H 6.484122 0.000000 33 H 3.092748 4.163257 0.000000 34 H 4.430604 4.990359 4.935267 0.000000 35 H 2.826728 7.118791 4.774678 3.480822 0.000000 36 H 7.851426 8.754573 8.567773 5.228724 5.201567 37 H 9.136879 8.376712 9.280005 5.639731 6.806750 38 H 11.033655 9.111376 10.898220 7.027727 8.932956 39 H 9.439055 7.344354 9.463278 5.019562 8.082226 40 H 7.123792 6.431568 7.549359 2.755870 5.629283 41 H 3.368732 5.253666 4.170068 3.174648 4.527017 42 H 3.389538 7.983296 4.798693 6.931884 6.062774 43 H 2.135818 8.015973 4.104312 6.552625 4.569267 44 H 2.810832 5.156868 2.698135 3.631859 2.561410 45 H 4.106621 4.591745 3.795367 2.541685 3.024918 46 H 4.235996 7.399867 6.219143 2.664452 3.061380 47 H 4.411727 8.583165 6.810024 3.893246 2.510680 48 H 3.046994 7.869313 5.700177 3.754341 2.474555 36 37 38 39 40 36 H 0.000000 37 H 2.310818 0.000000 38 H 4.708612 2.456729 0.000000 39 H 6.297191 4.960100 4.306606 0.000000 40 H 4.758848 4.300569 4.958595 2.472645 0.000000 41 H 8.215657 8.814131 10.099070 7.341347 5.440790 42 H 11.090529 12.243587 13.921389 11.580882 9.495269 43 H 9.720324 11.159116 13.129752 11.543681 9.234332 44 H 6.037557 7.094580 9.043595 8.286339 6.097982 45 H 4.843393 5.519354 7.328749 6.653127 4.584588 46 H 5.805565 6.885165 8.467396 6.399545 4.061687 47 H 5.367781 6.970104 8.875689 7.566253 5.176545 48 H 6.699167 8.114079 9.931652 8.105598 5.718369 41 42 43 44 45 41 H 0.000000 42 H 4.290227 0.000000 43 H 4.953010 2.522387 0.000000 44 H 4.471718 5.983404 4.533039 0.000000 45 H 4.559405 7.193132 6.084750 1.771525 0.000000 46 H 3.501683 6.390187 6.044733 4.763772 4.407123 47 H 4.902127 6.865963 5.966124 4.906697 4.826024 48 H 3.560846 5.124567 4.525288 4.410501 4.735592 46 47 48 46 H 0.000000 47 H 1.775746 0.000000 48 H 1.775247 1.771022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308367 0.0725035 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7167253304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000359 0.004349 -0.003234 Rot= 1.000000 -0.000027 -0.000058 -0.000226 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2414 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1153. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75176619 A.U. after 10 cycles NFock= 10 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 0.000287635 0.000202851 -0.000066684 2 9 0.000193450 0.000178225 0.000006234 3 9 0.000288769 -0.000101678 -0.000167886 4 8 0.000301990 0.000444747 0.000255815 5 7 0.000873050 0.000042106 0.000350748 6 7 -0.000075323 -0.000489362 0.000215129 7 7 0.000229364 0.000256060 -0.000169621 8 7 0.000390197 0.000241401 -0.000054149 9 7 -0.000016153 0.000113340 -0.000128990 10 6 -0.000772541 0.000154752 -0.000434015 11 6 -0.000265550 -0.000074846 0.000298665 12 6 0.000062133 -0.000310068 -0.000333174 13 6 -0.000627428 0.000117575 -0.000139614 14 6 0.000426672 0.000160909 0.000157663 15 6 0.000036614 -0.000040735 0.000082003 16 6 -0.000825831 -0.000046149 -0.000065896 17 6 -0.000000059 -0.000112365 -0.000165649 18 6 0.000242948 -0.000007083 -0.000013636 19 6 0.000065996 -0.000228876 0.000285280 20 6 0.000164316 -0.000047797 -0.000041005 21 6 0.000027526 -0.000005084 -0.000268287 22 6 0.000272418 -0.000104219 -0.000089174 23 6 -0.000103268 0.000117367 -0.000060069 24 6 -0.000027751 -0.000017982 0.000216863 25 6 -0.000351624 0.000159573 0.000054584 26 6 -0.000080174 -0.000306037 -0.000144471 27 6 0.000077984 0.000049904 0.000104081 28 6 -0.000566062 0.000250013 0.000331860 29 6 0.000315255 -0.000143484 -0.000193181 30 6 -0.000030944 -0.000053307 0.000138507 31 6 -0.000198605 0.000191747 0.000050305 32 1 -0.000061696 -0.000026359 -0.000028924 33 1 0.000092700 0.000051321 -0.000087853 34 1 -0.000148125 -0.000649981 0.000175167 35 1 0.000048999 0.000044515 0.000001682 36 1 -0.000040807 0.000024124 -0.000067174 37 1 -0.000018216 0.000002843 -0.000027697 38 1 0.000048852 -0.000017749 -0.000023734 39 1 -0.000040125 0.000015542 0.000056894 40 1 -0.000017832 0.000026825 -0.000026950 41 1 0.000006171 -0.000009770 -0.000031653 42 1 -0.000048250 0.000014560 0.000043330 43 1 0.000000093 0.000003602 -0.000015028 44 1 -0.000021806 0.000175106 -0.000209562 45 1 -0.000068598 -0.000067286 0.000149083 46 1 0.000002757 -0.000049161 -0.000013212 47 1 -0.000042518 -0.000080058 0.000023584 48 1 -0.000006600 -0.000049571 0.000069813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873050 RMS 0.000220379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893115 RMS 0.000179411 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.11D-04 DEPred=-2.22D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.2426D-01 5.7069D-01 Trust test= 9.49D-01 RLast= 1.90D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00495 0.00706 0.00839 Eigenvalues --- 0.01104 0.01177 0.01301 0.01486 0.01637 Eigenvalues --- 0.01705 0.01721 0.01755 0.01802 0.01956 Eigenvalues --- 0.02015 0.02080 0.02088 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02184 0.02189 0.02213 Eigenvalues --- 0.02218 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02354 0.02478 Eigenvalues --- 0.02501 0.02532 0.02562 0.04211 0.04507 Eigenvalues --- 0.04931 0.05386 0.05465 0.05592 0.05631 Eigenvalues --- 0.05902 0.06751 0.07282 0.09571 0.12680 Eigenvalues --- 0.15649 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16035 0.16422 0.16571 Eigenvalues --- 0.17504 0.18726 0.20167 0.21900 0.22035 Eigenvalues --- 0.22334 0.22797 0.23165 0.23509 0.23705 Eigenvalues --- 0.23757 0.24240 0.24621 0.24870 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25122 Eigenvalues --- 0.26016 0.26303 0.27439 0.29175 0.29617 Eigenvalues --- 0.30683 0.30920 0.33457 0.34271 0.34434 Eigenvalues --- 0.34491 0.34563 0.34616 0.34657 0.35335 Eigenvalues --- 0.35413 0.35419 0.35454 0.35478 0.35501 Eigenvalues --- 0.35630 0.35751 0.35836 0.35852 0.35957 Eigenvalues --- 0.37154 0.39348 0.41084 0.41732 0.42456 Eigenvalues --- 0.42966 0.43075 0.44949 0.45513 0.45930 Eigenvalues --- 0.46743 0.46779 0.47005 0.47085 0.47637 Eigenvalues --- 0.47820 0.48133 0.48219 0.49343 0.52222 Eigenvalues --- 0.52387 0.53967 0.54431 0.56922 0.59350 Eigenvalues --- 0.62607 0.63820 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.89120690D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.61635 -0.45226 -0.19721 -0.73418 Iteration 1 RMS(Cart)= 0.02690092 RMS(Int)= 0.00013994 Iteration 2 RMS(Cart)= 0.00022978 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28083 -0.00043 -0.00042 -0.00287 -0.00328 3.27755 R2 3.23706 0.00004 -0.00054 0.00038 -0.00015 3.23691 R3 2.55620 -0.00011 -0.00068 -0.00047 -0.00115 2.55505 R4 2.53709 0.00035 0.00122 0.00114 0.00237 2.53946 R5 2.64987 0.00033 0.00112 0.00099 0.00211 2.65198 R6 1.84532 0.00047 0.00063 0.00272 0.00335 1.84867 R7 2.54922 -0.00039 0.00052 -0.00178 -0.00126 2.54796 R8 2.54101 -0.00004 -0.00106 0.00013 -0.00092 2.54009 R9 2.73027 -0.00003 0.00123 0.00026 0.00149 2.73177 R10 2.49568 0.00004 0.00012 0.00003 0.00014 2.49582 R11 2.56506 -0.00008 0.00016 -0.00013 0.00003 2.56509 R12 2.49734 -0.00025 0.00148 -0.00124 0.00024 2.49758 R13 2.46414 0.00011 0.00032 0.00088 0.00120 2.46533 R14 2.60365 -0.00023 0.00021 -0.00028 -0.00006 2.60359 R15 2.19694 -0.00014 0.00026 -0.00011 0.00015 2.19709 R16 2.04460 -0.00007 0.00025 -0.00053 -0.00028 2.04432 R17 2.04300 0.00003 -0.00008 -0.00003 -0.00011 2.04289 R18 2.93485 -0.00038 -0.00005 -0.00129 -0.00134 2.93351 R19 2.06170 0.00017 -0.00038 0.00051 0.00013 2.06183 R20 2.06189 0.00017 -0.00021 0.00023 0.00001 2.06190 R21 2.95666 -0.00063 -0.00054 -0.00131 -0.00185 2.95482 R22 2.87939 -0.00010 0.00037 -0.00211 -0.00174 2.87765 R23 2.89657 0.00008 0.00000 0.00022 0.00022 2.89680 R24 2.84174 -0.00056 -0.00001 -0.00053 -0.00054 2.84120 R25 2.06625 -0.00001 -0.00031 0.00014 -0.00018 2.06607 R26 2.06446 0.00003 0.00012 0.00000 0.00012 2.06458 R27 2.06507 0.00008 -0.00020 0.00041 0.00021 2.06528 R28 2.06520 -0.00008 0.00002 -0.00023 -0.00021 2.06499 R29 2.59073 0.00014 0.00009 -0.00008 0.00000 2.59073 R30 2.04221 -0.00004 0.00014 -0.00025 -0.00011 2.04210 R31 2.77561 -0.00003 -0.00010 0.00015 0.00005 2.77566 R32 2.69938 0.00018 -0.00049 0.00059 0.00011 2.69949 R33 2.65057 -0.00020 0.00049 -0.00067 -0.00018 2.65038 R34 2.64981 -0.00034 0.00058 -0.00105 -0.00047 2.64934 R35 2.61629 0.00016 -0.00006 0.00056 0.00050 2.61679 R36 2.05043 0.00001 -0.00015 -0.00001 -0.00015 2.05027 R37 2.65010 -0.00030 0.00048 -0.00111 -0.00062 2.64947 R38 2.04970 -0.00003 -0.00003 -0.00019 -0.00022 2.04948 R39 2.64798 -0.00015 0.00041 -0.00055 -0.00015 2.64783 R40 2.61803 0.00019 -0.00012 0.00070 0.00058 2.61862 R41 2.05005 -0.00006 0.00003 -0.00032 -0.00030 2.04975 R42 2.04889 0.00002 -0.00001 0.00003 0.00003 2.04892 R43 2.63680 -0.00012 0.00028 -0.00067 -0.00038 2.63641 R44 2.63775 0.00012 0.00005 0.00032 0.00037 2.63812 R45 2.61942 -0.00012 -0.00006 -0.00055 -0.00061 2.61881 R46 2.04633 -0.00000 -0.00003 0.00016 0.00014 2.04647 R47 2.61917 -0.00019 -0.00005 -0.00052 -0.00057 2.61859 R48 2.62779 0.00012 -0.00005 0.00049 0.00044 2.62823 R49 2.04890 -0.00004 0.00004 -0.00019 -0.00014 2.04876 R50 2.61745 -0.00003 0.00013 0.00004 0.00016 2.61761 R51 2.04919 0.00001 -0.00004 0.00002 -0.00002 2.04917 A1 1.56503 -0.00019 0.00018 -0.00031 -0.00013 1.56489 A2 1.85458 0.00027 -0.00190 -0.00103 -0.00293 1.85165 A3 1.91285 0.00037 -0.00049 0.00343 0.00294 1.91578 A4 2.10834 0.00017 0.00145 -0.00001 0.00143 2.10977 A5 2.26107 -0.00054 -0.00093 -0.00324 -0.00418 2.25688 A6 1.78966 -0.00059 0.00156 -0.00626 -0.00470 1.78496 A7 1.78600 -0.00043 0.00097 -0.00481 -0.00384 1.78216 A8 1.95972 -0.00011 -0.00066 0.00098 0.00032 1.96004 A9 2.00822 0.00059 -0.00178 0.00683 0.00506 2.01328 A10 2.12270 -0.00031 0.00086 -0.00370 -0.00284 2.11986 A11 2.15223 -0.00027 0.00092 -0.00313 -0.00221 2.15002 A12 1.92804 0.00006 -0.00025 0.00080 0.00054 1.92858 A13 2.14493 0.00010 -0.00029 0.00136 0.00105 2.14599 A14 2.21013 -0.00015 0.00057 -0.00217 -0.00162 2.20851 A15 1.96399 0.00031 -0.00067 0.00290 0.00223 1.96623 A16 1.90257 -0.00021 -0.00081 -0.00233 -0.00314 1.89943 A17 1.85728 -0.00001 0.00130 -0.00104 0.00027 1.85755 A18 1.92991 -0.00004 0.00063 0.00084 0.00146 1.93137 A19 1.91302 -0.00014 0.00016 -0.00164 -0.00148 1.91154 A20 1.89460 0.00009 -0.00061 0.00116 0.00056 1.89515 A21 1.91817 0.00012 -0.00064 -0.00139 -0.00204 1.91613 A22 1.92587 -0.00023 -0.00119 0.00152 0.00031 1.92617 A23 1.87130 0.00003 0.00132 -0.00103 0.00029 1.87159 A24 1.90876 -0.00019 -0.00078 -0.00013 -0.00092 1.90784 A25 1.91302 -0.00010 0.00023 0.00135 0.00159 1.91461 A26 1.92647 0.00038 0.00112 -0.00032 0.00080 1.92727 A27 1.94463 0.00043 0.00030 0.00111 0.00140 1.94603 A28 1.92874 -0.00069 -0.00174 -0.00136 -0.00310 1.92564 A29 1.88542 0.00010 0.00085 0.00000 0.00086 1.88627 A30 1.91276 0.00005 0.00023 -0.00130 -0.00109 1.91167 A31 1.90222 -0.00011 -0.00004 0.00057 0.00053 1.90275 A32 1.88885 0.00023 0.00047 0.00103 0.00150 1.89035 A33 1.92366 0.00004 0.00076 0.00034 0.00109 1.92475 A34 1.92603 0.00001 -0.00080 0.00039 -0.00041 1.92562 A35 1.93042 0.00003 0.00020 -0.00027 -0.00009 1.93033 A36 1.89722 -0.00005 -0.00025 -0.00040 -0.00064 1.89657 A37 1.89635 -0.00003 0.00048 -0.00006 0.00040 1.89675 A38 1.88932 -0.00002 -0.00035 -0.00002 -0.00037 1.88895 A39 1.98193 0.00030 0.00030 0.00016 0.00043 1.98236 A40 2.13924 0.00060 0.00087 0.00301 0.00384 2.14309 A41 2.16167 -0.00089 -0.00104 -0.00316 -0.00423 2.15745 A42 1.92709 0.00015 -0.00018 0.00119 0.00099 1.92808 A43 2.10754 -0.00015 -0.00037 -0.00113 -0.00151 2.10603 A44 2.24825 -0.00000 0.00058 0.00006 0.00063 2.24889 A45 1.99092 -0.00015 0.00039 -0.00204 -0.00166 1.98926 A46 2.08818 0.00001 -0.00012 0.00126 0.00114 2.08932 A47 2.20399 0.00013 -0.00026 0.00078 0.00053 2.20451 A48 2.11487 0.00004 -0.00036 -0.00024 -0.00060 2.11427 A49 2.09264 0.00004 -0.00006 0.00096 0.00090 2.09355 A50 2.07567 -0.00008 0.00042 -0.00072 -0.00030 2.07537 A51 2.10810 0.00007 -0.00024 0.00052 0.00028 2.10838 A52 2.09883 -0.00007 0.00052 -0.00058 -0.00006 2.09876 A53 2.07612 -0.00000 -0.00026 0.00005 -0.00022 2.07590 A54 2.08977 0.00005 -0.00047 0.00031 -0.00017 2.08960 A55 2.09929 0.00002 -0.00057 0.00026 -0.00031 2.09898 A56 2.09409 -0.00007 0.00104 -0.00057 0.00047 2.09456 A57 2.09335 0.00005 -0.00034 0.00040 0.00006 2.09341 A58 2.09479 0.00009 -0.00066 0.00043 -0.00023 2.09456 A59 2.09504 -0.00015 0.00099 -0.00083 0.00016 2.09520 A60 2.08925 0.00010 -0.00076 0.00056 -0.00019 2.08905 A61 2.09410 -0.00009 0.00100 -0.00062 0.00038 2.09448 A62 2.09984 -0.00001 -0.00025 0.00006 -0.00019 2.09965 A63 2.10850 0.00001 0.00006 0.00017 0.00023 2.10873 A64 2.08281 -0.00004 0.00060 0.00003 0.00063 2.08344 A65 2.09184 0.00003 -0.00066 -0.00019 -0.00085 2.09099 A66 2.10073 -0.00018 0.00063 -0.00153 -0.00092 2.09982 A67 2.14000 0.00013 -0.00018 0.00067 0.00047 2.14046 A68 2.04238 0.00005 -0.00040 0.00082 0.00040 2.04279 A69 2.09488 -0.00004 0.00002 -0.00061 -0.00059 2.09429 A70 2.08668 0.00005 0.00048 0.00047 0.00094 2.08762 A71 2.10163 -0.00001 -0.00047 0.00014 -0.00035 2.10128 A72 2.07026 -0.00009 -0.00048 -0.00066 -0.00114 2.06913 A73 2.07661 -0.00004 0.00011 -0.00016 -0.00005 2.07656 A74 2.13631 0.00014 0.00037 0.00082 0.00119 2.13750 A75 2.06288 -0.00008 -0.00033 -0.00050 -0.00083 2.06205 A76 2.10026 0.00009 0.00070 0.00088 0.00159 2.10185 A77 2.12004 -0.00001 -0.00037 -0.00039 -0.00076 2.11929 A78 2.08233 0.00004 0.00007 0.00026 0.00033 2.08265 A79 2.11972 -0.00003 -0.00042 -0.00037 -0.00078 2.11894 A80 2.08113 -0.00000 0.00035 0.00011 0.00046 2.08159 A81 2.08258 0.00007 -0.00036 0.00021 -0.00015 2.08242 A82 2.05301 0.00003 0.00008 0.00057 0.00065 2.05365 A83 2.14760 -0.00010 0.00029 -0.00078 -0.00050 2.14710 A84 3.13978 0.00015 0.00094 0.00441 0.00535 3.14513 A85 3.14409 -0.00014 -0.00120 -0.00191 -0.00311 3.14098 D1 0.00337 -0.00014 -0.00027 -0.00418 -0.00444 -0.00107 D2 3.11784 -0.00004 0.00136 -0.00387 -0.00252 3.11532 D3 0.00472 0.00013 0.00017 0.00499 0.00516 0.00988 D4 -3.11296 0.00004 -0.00062 0.00063 0.00002 -3.11294 D5 1.25244 0.00020 0.01070 0.01952 0.03022 1.28266 D6 -0.85393 0.00050 0.01287 0.01962 0.03249 -0.82144 D7 -2.95262 0.00016 0.01140 0.01977 0.03117 -2.92146 D8 0.00329 0.00003 -0.00022 0.00088 0.00065 0.00394 D9 3.10283 0.00005 -0.00003 0.00482 0.00483 3.10766 D10 -0.00470 -0.00001 0.00056 -0.00131 -0.00075 -0.00545 D11 -3.13312 -0.00003 0.00146 0.00012 0.00156 -3.13156 D12 -3.09944 -0.00006 0.00022 -0.00583 -0.00559 -3.10503 D13 0.05532 -0.00007 0.00111 -0.00440 -0.00328 0.05205 D14 -1.57803 0.00006 0.00236 0.00882 0.01118 -1.56685 D15 2.55759 0.00005 0.00260 0.00745 0.01005 2.56765 D16 0.51745 0.00006 0.00301 0.00782 0.01084 0.52828 D17 1.51218 0.00011 0.00265 0.01384 0.01650 1.52867 D18 -0.63539 0.00010 0.00290 0.01247 0.01537 -0.62002 D19 -2.67553 0.00011 0.00331 0.01284 0.01615 -2.65938 D20 -0.00093 -0.00004 -0.00018 -0.00020 -0.00037 -0.00130 D21 3.13226 0.00001 -0.00003 0.00045 0.00042 3.13268 D22 -0.00176 0.00004 0.00050 -0.00054 -0.00005 -0.00181 D23 -3.13480 -0.00002 0.00035 -0.00120 -0.00085 -3.13565 D24 0.00380 -0.00002 -0.00061 0.00107 0.00046 0.00426 D25 3.13161 0.00000 -0.00154 -0.00039 -0.00192 3.12968 D26 -0.01053 0.00012 0.00029 0.00211 0.00240 -0.00812 D27 -3.12460 -0.00001 -0.00135 0.00169 0.00032 -3.12428 D28 0.01445 -0.00002 -0.00016 0.00186 0.00170 0.01616 D29 -3.14121 -0.00002 0.00037 0.00213 0.00250 -3.13871 D30 0.92108 0.00018 0.01119 -0.01601 -0.00483 0.91625 D31 3.03774 -0.00016 0.00878 -0.01510 -0.00632 3.03142 D32 -1.13128 0.00013 0.00981 -0.01474 -0.00492 -1.13620 D33 3.05326 0.00010 0.01013 -0.01637 -0.00625 3.04701 D34 -1.11326 -0.00023 0.00772 -0.01546 -0.00774 -1.12100 D35 1.00091 0.00005 0.00876 -0.01510 -0.00634 0.99456 D36 -1.14187 0.00010 0.00987 -0.01545 -0.00559 -1.14746 D37 0.97479 -0.00024 0.00746 -0.01454 -0.00708 0.96771 D38 3.08896 0.00005 0.00849 -0.01418 -0.00568 3.08328 D39 -1.05574 0.00005 -0.00373 0.00487 0.00114 -1.05460 D40 1.07523 -0.00008 -0.00450 0.00304 -0.00145 1.07378 D41 3.13854 -0.00014 -0.00440 0.00351 -0.00089 3.13765 D42 3.11546 0.00017 -0.00166 0.00573 0.00407 3.11952 D43 -1.03676 0.00005 -0.00242 0.00389 0.00147 -1.03529 D44 1.02655 -0.00001 -0.00232 0.00436 0.00203 1.02858 D45 1.00946 0.00018 -0.00215 0.00434 0.00219 1.01165 D46 3.14043 0.00005 -0.00291 0.00250 -0.00040 3.14003 D47 -1.07944 -0.00001 -0.00281 0.00297 0.00016 -1.07929 D48 -0.02076 0.00005 0.00376 0.01293 0.01670 -0.00406 D49 3.13422 0.00016 0.00294 0.01756 0.02049 -3.12848 D50 2.06068 0.00015 0.00389 0.01141 0.01531 2.07599 D51 -1.06753 0.00026 0.00306 0.01604 0.01910 -1.04844 D52 -2.11906 0.00010 0.00378 0.01191 0.01569 -2.10337 D53 1.03591 0.00020 0.00295 0.01653 0.01948 1.05539 D54 1.00918 -0.00028 0.00055 -0.00178 -0.00123 1.00795 D55 3.10482 -0.00030 0.00022 -0.00181 -0.00159 3.10323 D56 -1.08820 -0.00030 -0.00063 -0.00175 -0.00238 -1.09059 D57 -1.13099 0.00027 0.00242 0.00009 0.00252 -1.12848 D58 0.96465 0.00025 0.00209 0.00006 0.00215 0.96680 D59 3.05481 0.00026 0.00125 0.00012 0.00136 3.05617 D60 3.08810 0.00003 0.00175 -0.00073 0.00102 3.08912 D61 -1.09944 0.00001 0.00142 -0.00076 0.00066 -1.09878 D62 0.99072 0.00002 0.00058 -0.00070 -0.00013 0.99059 D63 2.37875 -0.00009 0.00467 0.00632 0.01099 2.38974 D64 -0.79278 0.00005 0.00647 0.00672 0.01319 -0.77959 D65 -1.75485 0.00003 0.00400 0.00593 0.00994 -1.74491 D66 1.35681 0.00016 0.00581 0.00633 0.01214 1.36895 D67 0.31753 0.00005 0.00435 0.00648 0.01083 0.32836 D68 -2.85399 0.00019 0.00615 0.00688 0.01303 -2.84096 D69 -0.01164 -0.00009 -0.00005 -0.00495 -0.00500 -0.01664 D70 -3.13806 -0.00009 -0.00062 -0.00525 -0.00586 3.13926 D71 3.10357 0.00001 0.00079 -0.00015 0.00065 3.10422 D72 -0.02285 0.00001 0.00022 -0.00045 -0.00022 -0.02307 D73 2.86407 0.00003 0.00019 0.00075 0.00094 2.86500 D74 -0.27884 0.00004 0.00060 0.00188 0.00247 -0.27637 D75 -0.29347 0.00002 0.00079 0.00103 0.00182 -0.29164 D76 2.84681 0.00003 0.00120 0.00216 0.00336 2.85017 D77 3.12968 0.00002 0.00061 0.00198 0.00258 3.13226 D78 -0.03043 0.00001 0.00129 0.00126 0.00255 -0.02788 D79 -0.01061 0.00001 0.00021 0.00086 0.00106 -0.00955 D80 3.11247 0.00000 0.00089 0.00013 0.00102 3.11349 D81 -3.13292 -0.00001 -0.00066 -0.00177 -0.00243 -3.13534 D82 -0.00033 -0.00000 -0.00095 -0.00141 -0.00237 -0.00271 D83 0.00739 -0.00000 -0.00027 -0.00066 -0.00093 0.00647 D84 3.13997 0.00001 -0.00056 -0.00030 -0.00087 3.13911 D85 0.00659 -0.00000 0.00009 -0.00037 -0.00029 0.00630 D86 3.13873 -0.00001 0.00028 -0.00080 -0.00052 3.13821 D87 -3.11673 -0.00000 -0.00060 0.00035 -0.00025 -3.11698 D88 0.01542 -0.00000 -0.00041 -0.00007 -0.00049 0.01493 D89 3.13906 -0.00000 -0.00030 -0.00108 -0.00139 3.13767 D90 0.00076 0.00000 -0.00032 -0.00032 -0.00064 0.00013 D91 0.00688 -0.00000 -0.00048 -0.00066 -0.00115 0.00573 D92 -3.13141 0.00000 -0.00049 0.00010 -0.00040 -3.13181 D93 3.14096 0.00001 0.00024 0.00128 0.00152 -3.14070 D94 0.00340 -0.00000 0.00057 0.00065 0.00122 0.00462 D95 -0.00393 -0.00000 0.00026 0.00051 0.00077 -0.00317 D96 -3.14149 -0.00001 0.00058 -0.00012 0.00046 -3.14103 D97 -0.00021 0.00000 0.00003 -0.00002 0.00002 -0.00019 D98 -3.13275 -0.00001 0.00034 -0.00038 -0.00005 -3.13279 D99 3.13733 0.00001 -0.00030 0.00062 0.00033 3.13766 D100 0.00480 -0.00001 0.00001 0.00026 0.00026 0.00506 D101 -3.12657 0.00002 -0.00057 0.00183 0.00125 -3.12533 D102 0.01449 0.00006 0.00080 0.00264 0.00345 0.01794 D103 0.00237 -0.00008 0.00022 -0.00255 -0.00233 0.00003 D104 -3.13976 -0.00005 0.00159 -0.00173 -0.00013 -3.13989 D105 -0.01310 0.00009 0.00080 0.00098 0.00177 -0.01133 D106 3.12605 -0.00002 0.00061 -0.00116 -0.00055 3.12550 D107 3.14146 0.00020 -0.00003 0.00547 0.00545 -3.13628 D108 -0.00258 0.00008 -0.00022 0.00334 0.00313 0.00055 D109 3.14026 0.00003 -0.00026 0.00075 0.00048 3.14074 D110 -0.00074 0.00002 -0.00009 0.00006 -0.00003 -0.00077 D111 -0.00080 -0.00001 -0.00167 -0.00007 -0.00173 -0.00253 D112 3.14139 -0.00001 -0.00150 -0.00076 -0.00225 3.13914 D113 3.14135 0.00003 0.00012 0.00111 0.00123 -3.14061 D114 0.00055 -0.00001 0.00036 -0.00038 -0.00002 0.00053 D115 -0.00084 0.00004 -0.00005 0.00180 0.00175 0.00091 D116 3.14154 -0.00001 0.00018 0.00031 0.00050 -3.14114 D117 0.00069 -0.00004 0.00006 -0.00106 -0.00100 -0.00032 D118 -3.13964 -0.00007 -0.00002 -0.00215 -0.00217 3.14137 D119 3.14147 0.00001 -0.00019 0.00045 0.00026 -3.14145 D120 0.00114 -0.00002 -0.00027 -0.00065 -0.00091 0.00024 D121 3.14025 -0.00014 -0.00011 -0.00365 -0.00376 3.13649 D122 0.00106 -0.00002 0.00008 -0.00155 -0.00147 -0.00041 D123 -0.00258 -0.00011 -0.00004 -0.00258 -0.00261 -0.00519 D124 3.14142 0.00001 0.00015 -0.00048 -0.00033 3.14109 Item Value Threshold Converged? Maximum Force 0.000893 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.116344 0.000006 NO RMS Displacement 0.026926 0.000004 NO Predicted change in Energy=-4.067756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981679 7.930229 6.674776 2 9 0 -1.984374 10.846107 2.815209 3 9 0 2.367859 9.353276 -0.046742 4 8 0 1.068098 8.408222 4.465637 5 7 0 1.122219 11.172180 5.109396 6 7 0 2.118866 10.881786 5.969829 7 7 0 2.728383 12.567153 4.587764 8 7 0 -0.494679 7.384433 6.481370 9 7 0 3.797063 4.299458 11.980688 10 6 0 3.054781 11.744148 5.616657 11 6 0 1.502017 12.171272 4.294335 12 6 0 -0.110606 10.417359 5.119975 13 6 0 -0.065020 9.184504 4.177759 14 6 0 -1.366494 8.339200 4.368913 15 6 0 -1.388027 7.122379 3.436858 16 6 0 -1.487211 7.881470 5.795945 17 6 0 -2.195729 7.237244 8.029793 18 6 0 -0.869658 7.021831 7.756570 19 6 0 3.002768 4.762229 11.268864 20 6 0 0.124535 6.445991 8.671670 21 6 0 -0.117380 6.370517 10.051108 22 6 0 0.820265 5.816221 10.906155 23 6 0 2.030178 5.330588 10.390412 24 6 0 2.287584 5.406916 9.015202 25 6 0 1.339966 5.960480 8.169159 26 6 0 0.060504 9.647393 2.732472 27 6 0 1.169900 9.281457 1.969765 28 6 0 1.286891 9.722362 0.661177 29 6 0 0.332831 10.527062 0.059189 30 6 0 -0.778325 10.899667 0.808070 31 6 0 -0.893746 10.458853 2.116156 32 1 0 4.007644 11.783823 6.127326 33 1 0 0.860311 12.579772 3.526215 34 1 0 0.878702 7.955376 5.311853 35 1 0 -2.223103 8.978766 4.139732 36 1 0 -2.746967 7.013814 8.932006 37 1 0 -1.039414 6.763365 10.466628 38 1 0 0.625454 5.765130 11.971831 39 1 0 3.223630 5.030525 8.616856 40 1 0 1.533840 6.012981 7.103686 41 1 0 1.935011 8.651421 2.406141 42 1 0 0.457701 10.852653 -0.967356 43 1 0 -1.556771 11.528106 0.389798 44 1 0 -0.932196 11.080997 4.846086 45 1 0 -0.260140 10.084972 6.148413 46 1 0 -0.510585 6.495499 3.612195 47 1 0 -2.285827 6.524703 3.613400 48 1 0 -1.388430 7.439120 2.391025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938950 0.000000 3 F 8.707551 5.418601 0.000000 4 O 4.637830 4.240847 4.789997 0.000000 5 N 5.459180 3.875634 5.607655 2.838453 0.000000 6 N 5.934998 5.175855 6.212686 3.079809 1.348324 7 N 7.646012 5.321093 5.651339 4.479752 2.190391 8 N 2.553521 5.257672 7.395047 2.748380 4.340933 9 N 9.342727 12.660554 13.124130 8.989170 10.079868 10 C 7.218341 5.835038 6.185646 4.049711 2.078282 11 C 6.614868 4.012330 5.247450 3.791856 1.344156 12 C 4.104423 3.001129 5.828381 2.419531 1.445588 13 C 4.039208 2.881213 4.877889 1.403369 2.495664 14 C 2.844835 3.013363 5.871265 2.437490 3.842888 15 C 3.698171 3.822071 5.587401 2.957081 5.049713 16 C 1.734404 4.233323 7.152955 2.928615 4.255496 17 C 1.712897 6.345112 9.514954 4.972621 5.917873 18 C 2.540885 6.347025 8.764065 4.062908 5.310414 19 C 8.182632 11.547702 12.227991 7.957393 9.086416 20 C 3.979838 7.622772 9.460208 4.736177 6.001835 21 C 4.694308 8.710614 10.818496 6.062597 7.000935 22 C 6.068638 9.931221 11.613430 6.946953 7.898093 23 C 6.758904 10.194178 11.190631 6.745397 7.927023 24 C 6.293634 9.288398 9.884283 5.585117 7.060571 25 C 4.978927 7.974044 8.948109 4.447632 6.047427 26 C 5.267380 2.371769 3.624144 2.356831 3.016949 27 C 6.418610 3.621097 2.346607 2.646182 3.665295 28 C 7.589191 4.074780 1.343825 4.030974 4.681425 29 C 7.841907 3.614813 2.351666 4.944379 5.152077 30 C 6.934737 2.342227 3.608394 4.795246 4.710387 31 C 5.615552 1.352076 4.066756 3.684289 3.678646 32 H 8.000034 6.910406 6.834879 4.774602 3.120251 33 H 6.803865 3.406370 5.044700 4.281065 2.134566 34 H 4.093988 4.773548 5.734654 0.978275 3.232354 35 H 2.846282 2.301807 6.224448 3.356149 4.116126 36 H 2.447445 7.258321 10.594926 6.037180 6.846529 37 H 4.417251 8.723872 11.351128 6.569554 7.267065 38 H 6.764455 10.792185 12.663210 7.970246 8.750770 39 H 7.119398 9.726428 9.719900 5.769556 7.378219 40 H 4.924400 7.357171 7.936106 3.593521 5.546526 41 H 6.550970 4.510606 2.587778 2.247712 3.784501 42 H 8.875363 4.502395 2.596991 5.988759 6.121323 43 H 7.380789 2.555501 4.508123 5.765074 5.438591 44 H 4.179931 2.299285 6.149402 3.360006 2.073227 45 H 3.510947 3.829172 6.769173 2.721661 2.042669 46 H 4.188575 4.662084 5.462614 2.622806 5.174843 47 H 3.439729 4.404829 6.561575 3.939893 5.954143 48 H 4.596756 3.484629 4.869949 3.358229 5.256295 6 7 8 9 10 6 N 0.000000 7 N 2.263201 0.000000 8 N 4.395880 6.390185 0.000000 9 N 9.070491 11.142360 7.627491 0.000000 10 C 1.320734 1.357385 5.688015 9.822184 0.000000 11 C 2.202398 1.321665 5.628831 11.238893 2.083757 12 C 2.430738 3.600656 3.346572 9.988392 3.467958 13 C 3.295700 4.406078 2.954908 9.983239 4.284316 14 C 4.601674 5.889950 2.476715 10.045943 5.718235 15 C 5.731263 6.922065 3.183677 10.385137 6.771323 16 C 4.694243 6.417676 1.304598 8.888499 5.965075 17 C 6.011811 8.031338 2.304962 7.755883 7.328251 18 C 5.198362 7.330610 1.377761 6.858044 6.502364 19 C 8.143097 10.277608 6.482914 1.162650 8.983170 20 C 5.563594 7.805571 2.462014 5.389311 6.781587 21 C 6.481449 8.737551 3.730068 4.830676 7.655252 22 C 7.191219 9.441296 4.875149 3.509490 8.253010 23 C 7.096845 9.301940 5.086628 2.591157 8.060540 24 C 6.267134 8.430037 4.251101 3.507007 7.231820 25 C 5.446374 7.642135 2.870922 4.829500 6.550319 26 C 4.030020 4.368603 4.414006 11.317764 4.656243 27 C 4.411586 4.480913 5.169536 11.486552 4.787216 28 C 5.497111 5.058540 6.520319 12.800008 5.636474 29 C 6.184773 5.514402 7.197590 13.889064 6.306802 30 C 5.919273 5.418819 6.680095 13.759519 6.207122 31 C 4.909735 4.865552 5.354102 12.539970 5.431055 32 H 2.099038 2.149504 6.304831 9.503785 1.081807 33 H 3.230846 2.148659 6.128661 12.192876 3.143868 34 H 3.245737 5.021366 1.892068 8.145915 4.379842 35 H 5.081676 6.131433 3.318527 10.937043 6.138786 36 H 6.885639 8.927008 3.348996 7.712751 8.187056 37 H 6.867118 9.079719 4.069980 5.635133 8.068014 38 H 8.027109 10.257402 5.832838 3.493906 9.057513 39 H 6.516479 8.560351 4.891524 3.489793 7.355436 40 H 5.033204 7.121374 2.526469 5.643004 6.113166 41 H 4.208111 4.552129 4.910819 10.680767 4.596331 42 H 7.133362 6.241383 8.271584 14.891190 7.133639 43 H 6.713030 6.088110 7.443475 14.671933 6.973746 44 H 3.257524 3.959196 4.065730 10.920518 4.114552 45 H 2.515248 4.186660 2.731076 9.162341 3.744908 46 H 5.631337 6.950369 3.003768 9.664891 6.654173 47 H 6.628592 7.912199 3.488925 10.581341 7.731606 48 H 6.079548 6.933292 4.187208 11.344975 6.977112 11 12 13 14 15 11 C 0.000000 12 C 2.521595 0.000000 13 C 3.374904 1.552346 0.000000 14 C 4.787347 2.541671 1.563622 0.000000 15 C 5.880386 3.914279 2.559617 1.532920 0.000000 16 C 5.439918 2.963563 2.517746 1.503499 2.480191 17 C 7.209133 4.788310 4.813513 3.912030 4.664829 18 C 6.642940 4.365479 4.258225 3.668587 4.351865 19 C 10.285437 8.915291 8.902337 8.915968 9.283841 20 C 7.337394 5.333066 5.265987 4.931645 5.490774 21 C 8.331365 6.379110 6.512871 6.141933 6.777030 22 C 9.196065 7.450964 7.576303 7.340495 7.897657 23 C 9.178020 7.631231 7.605233 7.539733 7.952770 24 C 8.286146 6.784442 6.573110 6.598377 6.897162 25 C 7.322189 5.591552 5.319736 5.236899 5.584499 26 C 3.299597 2.514418 1.522786 2.534883 2.995012 27 C 3.723567 3.585218 2.531732 3.616221 3.654719 28 C 4.386716 4.724076 3.805695 4.764546 4.649678 29 C 4.691150 5.081360 4.350100 5.123296 5.095279 30 C 4.355569 4.389874 3.847779 4.425104 4.642217 31 C 3.662857 3.104506 2.561438 3.129111 3.622241 32 H 3.128600 4.454432 5.209978 6.621088 7.621086 33 H 1.081049 2.856358 3.578909 4.863255 5.903062 34 H 4.381511 2.660246 1.920296 2.465231 3.057377 35 H 4.908412 2.737347 2.168201 1.093319 2.153499 36 H 8.133955 5.750313 5.874316 4.948148 5.661727 37 H 8.590781 6.542251 6.808907 6.306533 7.047559 38 H 10.037478 8.314623 8.539112 8.270312 8.873669 39 H 8.522816 7.236248 6.912043 7.075422 7.244005 40 H 6.768900 5.102730 4.601734 4.615432 4.818059 41 H 4.017725 3.829880 2.724507 3.853556 3.800385 42 H 5.524015 6.129278 5.433983 6.174212 6.059600 43 H 5.001525 5.069490 4.697493 5.102811 5.359430 44 H 2.723696 1.091074 2.189826 2.816693 4.226625 45 H 3.300826 1.091113 2.175406 2.727336 4.171524 46 H 6.060551 4.220706 2.783727 2.168970 1.092531 47 H 6.833386 4.706816 3.510701 2.169878 1.092899 48 H 5.862638 4.236733 2.826694 2.173170 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430454 0.000000 18 C 2.228095 1.370955 0.000000 19 C 7.735789 6.606183 5.695410 0.000000 20 C 3.595570 2.534110 1.468815 4.226665 0.000000 21 C 4.718668 3.025965 2.501007 3.715487 1.402522 22 C 5.975278 4.403292 3.772163 2.450669 2.423545 23 C 6.323619 5.202514 4.266904 1.428510 2.798155 24 C 5.544016 4.941784 3.763015 2.450734 2.424144 25 C 4.161164 3.761741 2.485787 3.716031 1.401968 26 C 3.859892 6.241876 5.744592 10.266047 6.747381 27 C 4.864139 7.227047 6.538564 10.500288 7.351747 28 C 6.119671 8.520620 7.892286 11.835124 8.732336 29 C 6.574349 8.985936 8.542968 12.884823 9.532752 30 C 5.872898 8.220442 7.957865 12.704055 9.082214 31 C 4.531661 6.858938 6.605148 11.463264 7.753369 32 H 6.747711 7.922917 7.008501 8.760592 7.074227 33 H 5.721588 7.626546 7.195791 11.209491 8.039922 34 H 2.416061 4.165938 3.147207 7.084759 3.759705 35 H 2.118640 4.262186 4.329310 9.793540 5.697791 36 H 3.489225 1.080635 2.214950 6.602272 2.938660 37 H 4.823480 2.738574 2.727642 4.581197 2.162724 38 H 6.861766 5.066148 4.645760 2.674247 3.406693 39 H 6.186878 5.880791 4.632537 2.674679 3.407483 40 H 3.785260 4.033135 2.687162 4.590298 2.152258 41 H 4.878032 7.119577 6.256902 9.737236 6.884664 42 H 7.638903 10.052888 9.619977 13.903082 10.603796 43 H 6.521442 8.785744 8.663023 13.598550 9.861242 44 H 3.383377 5.148490 4.995164 9.831726 6.102053 45 H 2.546636 3.923729 3.512907 8.074476 4.444882 46 H 2.764683 4.785924 4.193066 8.600724 5.099423 47 H 2.691116 4.474411 4.406646 9.470041 5.603761 48 H 3.434954 5.699842 5.406694 10.259844 6.536198 21 22 23 24 25 21 C 0.000000 22 C 1.384748 0.000000 23 C 2.410101 1.402041 0.000000 24 C 2.790247 2.428221 1.401172 0.000000 25 C 2.415310 2.789632 2.409797 1.385713 0.000000 26 C 8.020722 9.058929 9.008799 7.900268 6.692377 27 C 8.685549 9.591098 9.341131 8.117849 7.034934 28 C 10.068647 10.974300 10.700381 9.455909 8.397879 29 C 10.831343 11.835805 11.688391 10.499863 9.361602 30 C 10.314253 11.417891 11.433443 10.340558 9.114185 31 C 8.959950 10.087415 10.164238 9.123584 7.865347 32 H 7.855939 8.283048 7.983014 7.208564 6.722865 33 H 9.060075 10.010531 10.051689 9.144176 8.099508 34 H 5.095536 5.989625 5.831566 4.711092 3.515191 35 H 6.795690 8.065250 8.394677 7.541526 6.167803 36 H 2.929326 4.249310 5.270798 5.285428 4.288878 37 H 1.084957 2.132761 3.388370 3.874984 3.403592 38 H 2.146503 1.084541 2.159390 3.410667 3.874146 39 H 3.874920 3.410919 2.158672 1.084681 2.147891 40 H 3.397301 3.873845 3.393314 2.142274 1.084240 41 H 8.237740 9.029466 8.647865 7.370944 6.388084 42 H 11.909106 12.902610 12.726538 11.517638 10.401329 43 H 11.045971 12.201217 12.299907 11.253694 9.995399 44 H 7.067164 8.216655 8.519531 7.742333 6.513466 45 H 5.389674 6.482716 6.770840 6.049263 4.863660 46 H 6.452118 7.445430 7.331897 6.181201 4.947394 47 H 6.794852 7.958267 8.122911 7.165542 5.849757 48 H 7.838007 8.945366 8.951144 7.843638 6.558762 26 27 28 29 30 26 C 0.000000 27 C 1.395131 0.000000 28 C 2.408300 1.385817 0.000000 29 C 2.827441 2.429509 1.385699 0.000000 30 C 2.444412 2.786346 2.381753 1.390800 0.000000 31 C 1.396033 2.380405 2.722970 2.395883 1.385182 32 H 5.627547 5.621382 6.444447 7.204581 7.209835 33 H 3.141427 3.660226 4.068809 4.063511 3.591127 34 H 3.191485 3.607332 4.991759 5.873843 5.630156 35 H 2.764471 4.038916 4.997333 5.057751 4.108189 36 H 7.297387 8.304026 9.592438 10.027709 9.218120 37 H 8.327340 9.133374 10.503058 11.151827 10.510229 38 H 10.037773 10.616134 12.001171 12.832485 12.367847 39 H 8.120764 8.153039 9.437008 10.573661 10.556497 40 H 5.872578 6.096928 7.438173 8.452472 8.298228 41 H 2.147610 1.082943 2.147527 3.404878 3.869191 42 H 3.911412 3.406253 2.148775 1.084157 2.163817 43 H 3.411859 3.870202 3.379463 2.163790 1.084372 44 H 2.740080 3.991287 4.927850 4.982120 4.045013 45 H 3.458749 4.489070 5.712666 6.133980 5.426925 46 H 3.321820 3.644608 4.727798 5.439549 5.227954 47 H 4.004059 4.716278 5.630716 5.958914 5.411354 48 H 2.663168 3.180679 3.919555 4.235041 3.854006 31 32 33 34 35 31 C 0.000000 32 H 6.470600 0.000000 33 H 3.092455 4.159930 0.000000 34 H 4.429611 5.011216 4.957205 0.000000 35 H 2.837729 7.116255 4.780281 3.470215 0.000000 36 H 7.858660 8.731781 8.556572 5.209369 5.205897 37 H 9.132811 8.337106 9.252506 5.627767 6.807256 38 H 11.021495 9.045559 10.854628 7.015456 8.932162 39 H 9.416934 7.240129 9.406967 4.997648 8.080851 40 H 7.108756 6.354180 7.508307 2.722640 5.629878 41 H 3.369388 5.287246 4.223918 3.169138 4.516902 42 H 3.389621 7.987721 4.830860 6.928198 6.064693 43 H 2.136168 7.996707 4.096998 6.551531 4.583136 44 H 2.800189 5.151463 2.683555 3.642224 2.566076 45 H 4.098822 4.593531 3.788847 2.555772 3.018561 46 H 4.253601 7.396394 6.237397 2.636323 3.062291 47 H 4.433640 8.578225 6.824195 3.865981 2.510654 48 H 3.072304 7.871087 5.724665 3.733316 2.474907 36 37 38 39 40 36 H 0.000000 37 H 2.309444 0.000000 38 H 4.708819 2.456399 0.000000 39 H 6.299269 4.959630 4.306509 0.000000 40 H 4.761274 4.300475 4.958370 2.471901 0.000000 41 H 8.196926 8.796784 10.077105 7.303725 5.402706 42 H 11.090714 12.235179 13.904445 11.550093 9.472181 43 H 9.734717 11.158535 13.119356 11.521947 9.221972 44 H 6.044015 7.088295 9.025573 8.252140 6.071481 45 H 4.833705 5.503391 7.304623 6.616441 4.551046 46 H 5.794000 6.880019 8.468031 6.413825 4.074679 47 H 5.360918 6.969737 8.883461 7.590866 5.199404 48 H 6.694098 8.111339 9.932262 8.113779 5.725619 41 42 43 44 45 41 H 0.000000 42 H 4.290495 0.000000 43 H 4.953130 2.521150 0.000000 44 H 4.480742 5.981643 4.522002 0.000000 45 H 4.569284 7.192968 6.076639 1.771943 0.000000 46 H 3.476134 6.394892 6.066752 4.767287 4.402208 47 H 4.878101 6.873239 5.996430 4.910360 4.817178 48 H 3.537677 5.132165 4.555552 4.415737 4.731969 46 47 48 46 H 0.000000 47 H 1.775482 0.000000 48 H 1.775469 1.770786 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301710 0.0729082 0.0657648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6093542748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.008619 -0.007272 0.011777 Rot= 1.000000 0.000340 -0.000023 -0.000229 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2224. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3144 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3053 2476. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75176801 A.U. after 10 cycles NFock= 10 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 -0.000036876 -0.000197081 -0.000079996 2 9 -0.000434180 -0.000120328 0.000090957 3 9 -0.000406375 0.000159791 0.000189464 4 8 -0.000675959 -0.000213478 0.000402491 5 7 -0.001458125 -0.000997647 -0.000419269 6 7 0.000180182 0.000992628 -0.000858756 7 7 -0.000287553 -0.000891762 0.000532650 8 7 -0.000228764 -0.000241205 -0.000053379 9 7 -0.000347442 0.000138492 -0.000110745 10 6 0.001649218 0.000267038 0.000703566 11 6 -0.000367106 0.000383733 0.000031112 12 6 0.000237916 0.000351303 0.000188416 13 6 0.000487062 -0.000062289 0.000085535 14 6 0.000408513 -0.000037984 0.000146195 15 6 -0.000172360 -0.000039452 0.000005096 16 6 -0.000071070 -0.000050282 0.000151154 17 6 -0.000024117 0.000243113 0.000277312 18 6 -0.000039246 -0.000166854 -0.000261493 19 6 0.000559138 -0.000233502 0.000098318 20 6 0.000059263 -0.000017735 -0.000010639 21 6 0.000126330 -0.000086762 -0.000046362 22 6 -0.000110914 0.000090237 -0.000308064 23 6 -0.000039925 -0.000008894 0.000113852 24 6 -0.000304822 0.000125531 0.000045563 25 6 -0.000017954 -0.000014396 0.000050134 26 6 0.000075004 0.000229909 -0.000245854 27 6 -0.000046643 -0.000125450 -0.000069257 28 6 0.000419942 -0.000144067 -0.000406396 29 6 -0.000006971 0.000020350 0.000033248 30 6 0.000007983 -0.000049259 0.000089312 31 6 0.000358284 0.000025092 -0.000233993 32 1 0.000145914 0.000041764 0.000054030 33 1 -0.000080008 -0.000105293 -0.000111578 34 1 0.000475971 0.000365229 -0.000167671 35 1 -0.000082648 0.000238061 -0.000111260 36 1 0.000007744 0.000013445 0.000017886 37 1 -0.000046194 0.000047148 0.000004630 38 1 0.000060787 -0.000037135 0.000048255 39 1 0.000049057 -0.000022065 0.000039458 40 1 -0.000030670 0.000010665 0.000001307 41 1 -0.000068350 0.000123447 0.000046499 42 1 0.000052219 -0.000029186 0.000010204 43 1 -0.000046854 0.000006840 0.000028036 44 1 0.000019322 -0.000049035 -0.000086180 45 1 -0.000009822 0.000066306 0.000101848 46 1 0.000003867 0.000049795 -0.000016211 47 1 -0.000000208 -0.000033398 0.000014109 48 1 0.000057441 -0.000015378 -0.000003531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649218 RMS 0.000312877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278881 RMS 0.000222991 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= -1.83D-06 DEPred=-4.07D-05 R= 4.49D-02 Trust test= 4.49D-02 RLast= 8.87D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00333 0.00548 0.00752 0.00834 Eigenvalues --- 0.01109 0.01177 0.01310 0.01487 0.01682 Eigenvalues --- 0.01703 0.01720 0.01798 0.01809 0.02008 Eigenvalues --- 0.02073 0.02081 0.02141 0.02147 0.02166 Eigenvalues --- 0.02180 0.02183 0.02185 0.02205 0.02213 Eigenvalues --- 0.02219 0.02235 0.02238 0.02248 0.02252 Eigenvalues --- 0.02262 0.02270 0.02274 0.02388 0.02449 Eigenvalues --- 0.02483 0.02530 0.02561 0.04246 0.04508 Eigenvalues --- 0.04996 0.05376 0.05510 0.05593 0.05634 Eigenvalues --- 0.05902 0.06733 0.07254 0.09593 0.12719 Eigenvalues --- 0.15711 0.15907 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16030 0.16319 0.16469 Eigenvalues --- 0.17350 0.18741 0.20825 0.21936 0.22001 Eigenvalues --- 0.22372 0.22949 0.23145 0.23533 0.23657 Eigenvalues --- 0.23826 0.24018 0.24568 0.24915 0.24978 Eigenvalues --- 0.24998 0.24999 0.25000 0.25030 0.25165 Eigenvalues --- 0.26216 0.27425 0.29137 0.29174 0.29593 Eigenvalues --- 0.30654 0.32445 0.33398 0.34355 0.34440 Eigenvalues --- 0.34492 0.34565 0.34596 0.34753 0.35335 Eigenvalues --- 0.35414 0.35419 0.35454 0.35476 0.35498 Eigenvalues --- 0.35624 0.35711 0.35825 0.35869 0.35949 Eigenvalues --- 0.36911 0.39200 0.41001 0.41724 0.42456 Eigenvalues --- 0.42980 0.43133 0.45051 0.45421 0.45518 Eigenvalues --- 0.46739 0.46766 0.47004 0.47130 0.47613 Eigenvalues --- 0.47790 0.48114 0.48209 0.49253 0.52235 Eigenvalues --- 0.52643 0.53929 0.54407 0.56844 0.59535 Eigenvalues --- 0.63262 0.64442 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.72732235D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50202 1.55099 -0.26464 -0.22935 -0.21722 RFO-DIIS coefs: -0.34179 Iteration 1 RMS(Cart)= 0.01797614 RMS(Int)= 0.00004813 Iteration 2 RMS(Cart)= 0.00009457 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27755 0.00008 0.00109 -0.00078 0.00032 3.27787 R2 3.23691 0.00001 -0.00022 0.00047 0.00025 3.23716 R3 2.55505 0.00036 0.00011 0.00053 0.00064 2.55569 R4 2.53946 -0.00047 -0.00028 -0.00070 -0.00098 2.53848 R5 2.65198 -0.00020 -0.00021 -0.00057 -0.00078 2.65120 R6 1.84867 -0.00041 -0.00094 0.00017 -0.00078 1.84790 R7 2.54796 0.00065 0.00074 -0.00022 0.00052 2.54848 R8 2.54009 -0.00012 -0.00014 0.00033 0.00020 2.54029 R9 2.73177 -0.00035 0.00014 -0.00130 -0.00116 2.73061 R10 2.49582 0.00016 -0.00000 0.00012 0.00012 2.49594 R11 2.56509 -0.00027 0.00007 -0.00041 -0.00034 2.56475 R12 2.49758 0.00060 0.00065 -0.00067 -0.00001 2.49757 R13 2.46533 -0.00021 -0.00026 -0.00016 -0.00042 2.46491 R14 2.60359 -0.00010 0.00020 -0.00052 -0.00032 2.60327 R15 2.19709 -0.00036 0.00009 -0.00037 -0.00028 2.19681 R16 2.04432 0.00016 0.00023 -0.00006 0.00017 2.04449 R17 2.04289 0.00009 -0.00002 0.00022 0.00020 2.04309 R18 2.93351 0.00012 0.00073 -0.00094 -0.00021 2.93330 R19 2.06183 -0.00002 -0.00028 0.00045 0.00017 2.06200 R20 2.06190 0.00008 -0.00020 0.00062 0.00042 2.06232 R21 2.95482 0.00031 0.00112 -0.00156 -0.00044 2.95437 R22 2.87765 0.00047 0.00079 0.00011 0.00090 2.87855 R23 2.89680 0.00003 -0.00008 0.00015 0.00006 2.89686 R24 2.84120 0.00014 0.00060 -0.00109 -0.00049 2.84071 R25 2.06607 0.00023 -0.00008 0.00057 0.00049 2.06657 R26 2.06458 -0.00003 -0.00000 -0.00004 -0.00005 2.06454 R27 2.06528 0.00002 -0.00019 0.00031 0.00012 2.06540 R28 2.06499 -0.00000 0.00011 -0.00016 -0.00005 2.06494 R29 2.59073 0.00004 -0.00002 0.00015 0.00013 2.59086 R30 2.04210 0.00001 0.00011 -0.00015 -0.00003 2.04207 R31 2.77566 -0.00007 -0.00003 -0.00014 -0.00016 2.77549 R32 2.69949 0.00017 -0.00031 0.00076 0.00045 2.69994 R33 2.65038 -0.00012 0.00035 -0.00072 -0.00037 2.65001 R34 2.64934 -0.00015 0.00053 -0.00101 -0.00048 2.64886 R35 2.61679 -0.00008 -0.00023 0.00016 -0.00007 2.61672 R36 2.05027 0.00006 -0.00002 0.00018 0.00016 2.05043 R37 2.64947 -0.00005 0.00051 -0.00078 -0.00026 2.64921 R38 2.04948 0.00004 0.00007 0.00000 0.00008 2.04956 R39 2.64783 -0.00011 0.00027 -0.00056 -0.00029 2.64754 R40 2.61862 -0.00008 -0.00030 0.00026 -0.00004 2.61858 R41 2.04975 0.00004 0.00013 -0.00009 0.00004 2.04979 R42 2.04892 -0.00001 -0.00003 0.00006 0.00003 2.04895 R43 2.63641 0.00004 0.00029 -0.00032 -0.00003 2.63638 R44 2.63812 0.00001 -0.00014 0.00013 -0.00001 2.63811 R45 2.61881 0.00016 0.00021 0.00002 0.00023 2.61904 R46 2.04647 -0.00010 -0.00006 -0.00011 -0.00017 2.04630 R47 2.61859 -0.00005 0.00022 -0.00027 -0.00006 2.61853 R48 2.62823 0.00002 -0.00020 0.00024 0.00004 2.62827 R49 2.04876 -0.00001 0.00008 -0.00012 -0.00004 2.04872 R50 2.61761 -0.00011 0.00001 -0.00021 -0.00020 2.61741 R51 2.04917 0.00003 -0.00002 0.00008 0.00006 2.04923 A1 1.56489 0.00005 0.00032 -0.00053 -0.00020 1.56469 A2 1.85165 0.00050 0.00027 0.00236 0.00263 1.85428 A3 1.91578 -0.00078 -0.00139 -0.00014 -0.00154 1.91425 A4 2.10977 0.00068 0.00007 0.00107 0.00113 2.11090 A5 2.25688 0.00011 0.00127 -0.00083 0.00044 2.25732 A6 1.78496 0.00123 0.00256 -0.00005 0.00251 1.78747 A7 1.78216 0.00095 0.00190 0.00018 0.00208 1.78424 A8 1.96004 0.00003 -0.00024 0.00009 -0.00015 1.95989 A9 2.01328 -0.00128 -0.00277 -0.00000 -0.00277 2.01051 A10 2.11986 0.00068 0.00149 0.00007 0.00156 2.12142 A11 2.15002 0.00060 0.00128 -0.00006 0.00122 2.15124 A12 1.92858 -0.00012 -0.00029 0.00003 -0.00027 1.92830 A13 2.14599 -0.00004 -0.00054 0.00042 -0.00013 2.14585 A14 2.20851 0.00016 0.00086 -0.00039 0.00046 2.20897 A15 1.96623 -0.00021 -0.00111 0.00051 -0.00060 1.96562 A16 1.89943 0.00004 0.00082 -0.00093 -0.00011 1.89932 A17 1.85755 0.00007 0.00034 0.00027 0.00060 1.85815 A18 1.93137 -0.00004 -0.00009 -0.00109 -0.00119 1.93018 A19 1.91154 0.00016 0.00061 0.00038 0.00099 1.91253 A20 1.89515 -0.00002 -0.00054 0.00095 0.00041 1.89556 A21 1.91613 -0.00025 0.00051 -0.00024 0.00026 1.91640 A22 1.92617 0.00031 0.00047 -0.00031 0.00015 1.92632 A23 1.87159 0.00016 -0.00002 0.00134 0.00132 1.87292 A24 1.90784 0.00018 0.00034 -0.00084 -0.00051 1.90733 A25 1.91461 0.00009 -0.00061 0.00024 -0.00036 1.91425 A26 1.92727 -0.00051 -0.00069 -0.00015 -0.00084 1.92643 A27 1.94603 -0.00003 -0.00037 0.00076 0.00039 1.94642 A28 1.92564 0.00082 0.00230 -0.00189 0.00041 1.92605 A29 1.88627 -0.00041 -0.00073 -0.00042 -0.00115 1.88512 A30 1.91167 -0.00056 0.00057 -0.00136 -0.00080 1.91087 A31 1.90275 0.00020 -0.00083 0.00147 0.00064 1.90339 A32 1.89035 -0.00002 -0.00101 0.00153 0.00053 1.89088 A33 1.92475 -0.00005 0.00001 -0.00074 -0.00073 1.92401 A34 1.92562 0.00003 -0.00026 0.00079 0.00052 1.92614 A35 1.93033 0.00002 0.00008 0.00012 0.00020 1.93053 A36 1.89657 0.00001 0.00014 -0.00007 0.00008 1.89665 A37 1.89675 -0.00002 0.00009 -0.00051 -0.00042 1.89633 A38 1.88895 0.00001 -0.00004 0.00040 0.00036 1.88931 A39 1.98236 -0.00003 -0.00030 0.00057 0.00026 1.98261 A40 2.14309 -0.00004 -0.00148 0.00166 0.00017 2.14325 A41 2.15745 0.00007 0.00177 -0.00219 -0.00044 2.15701 A42 1.92808 -0.00015 -0.00054 0.00036 -0.00017 1.92791 A43 2.10603 0.00009 0.00044 -0.00019 0.00025 2.10628 A44 2.24889 0.00007 0.00005 -0.00019 -0.00014 2.24875 A45 1.98926 0.00011 0.00078 -0.00047 0.00031 1.98957 A46 2.08932 -0.00010 -0.00042 0.00002 -0.00040 2.08892 A47 2.20451 -0.00002 -0.00036 0.00046 0.00010 2.20461 A48 2.11427 0.00004 0.00004 0.00026 0.00029 2.11456 A49 2.09355 -0.00003 -0.00036 0.00023 -0.00013 2.09342 A50 2.07537 -0.00002 0.00032 -0.00049 -0.00016 2.07521 A51 2.10838 -0.00000 -0.00024 0.00031 0.00007 2.10845 A52 2.09876 -0.00002 0.00031 -0.00062 -0.00031 2.09846 A53 2.07590 0.00002 -0.00007 0.00030 0.00023 2.07613 A54 2.08960 0.00008 -0.00019 0.00058 0.00040 2.09000 A55 2.09898 0.00004 -0.00019 0.00060 0.00042 2.09939 A56 2.09456 -0.00012 0.00037 -0.00119 -0.00082 2.09375 A57 2.09341 0.00013 -0.00019 0.00058 0.00039 2.09380 A58 2.09456 0.00004 -0.00029 0.00069 0.00040 2.09496 A59 2.09520 -0.00016 0.00048 -0.00127 -0.00079 2.09441 A60 2.08905 0.00011 -0.00034 0.00095 0.00061 2.08966 A61 2.09448 -0.00012 0.00040 -0.00117 -0.00077 2.09371 A62 2.09965 0.00000 -0.00005 0.00022 0.00016 2.09981 A63 2.10873 -0.00001 -0.00004 -0.00009 -0.00013 2.10860 A64 2.08344 -0.00003 0.00009 -0.00049 -0.00040 2.08304 A65 2.09099 0.00004 -0.00006 0.00058 0.00052 2.09151 A66 2.09982 0.00026 0.00067 -0.00018 0.00048 2.10030 A67 2.14046 -0.00019 -0.00027 -0.00018 -0.00045 2.14001 A68 2.04279 -0.00007 -0.00035 0.00034 -0.00001 2.04277 A69 2.09429 0.00002 0.00024 -0.00015 0.00009 2.09437 A70 2.08762 -0.00008 -0.00013 -0.00033 -0.00046 2.08715 A71 2.10128 0.00006 -0.00009 0.00048 0.00038 2.10166 A72 2.06913 0.00012 0.00020 0.00025 0.00045 2.06958 A73 2.07656 -0.00006 0.00009 -0.00030 -0.00021 2.07635 A74 2.13750 -0.00006 -0.00029 0.00005 -0.00024 2.13726 A75 2.06205 0.00002 0.00017 -0.00001 0.00015 2.06220 A76 2.10185 -0.00007 -0.00027 -0.00024 -0.00051 2.10134 A77 2.11929 0.00005 0.00010 0.00025 0.00036 2.11964 A78 2.08265 0.00002 -0.00010 0.00009 -0.00001 2.08264 A79 2.11894 0.00004 0.00010 0.00023 0.00033 2.11927 A80 2.08159 -0.00006 0.00001 -0.00032 -0.00032 2.08127 A81 2.08242 -0.00002 -0.00012 0.00016 0.00004 2.08247 A82 2.05365 -0.00004 -0.00022 0.00016 -0.00006 2.05359 A83 2.14710 0.00006 0.00034 -0.00032 0.00002 2.14712 A84 3.14513 -0.00032 -0.00290 -0.00596 -0.00887 3.13626 A85 3.14098 0.00006 0.00196 -0.00242 -0.00046 3.14052 D1 -0.00107 0.00016 0.00306 -0.00071 0.00235 0.00127 D2 3.11532 0.00001 0.00043 0.00123 0.00164 3.11696 D3 0.00988 -0.00019 -0.00311 -0.00027 -0.00339 0.00650 D4 -3.11294 -0.00003 -0.00073 0.00051 -0.00023 -3.11317 D5 1.28266 -0.00016 -0.00723 -0.00075 -0.00798 1.27468 D6 -0.82144 -0.00043 -0.00826 0.00064 -0.00762 -0.82906 D7 -2.92146 -0.00009 -0.00768 0.00019 -0.00750 -2.92895 D8 0.00394 -0.00005 -0.00055 -0.00012 -0.00068 0.00326 D9 3.10766 -0.00001 -0.00206 0.00223 0.00019 3.10785 D10 -0.00545 0.00009 0.00058 0.00126 0.00183 -0.00363 D11 -3.13156 -0.00004 0.00042 -0.00243 -0.00202 -3.13358 D12 -3.10503 0.00003 0.00226 -0.00141 0.00085 -3.10418 D13 0.05205 -0.00010 0.00211 -0.00510 -0.00299 0.04905 D14 -1.56685 -0.00009 -0.00307 0.00087 -0.00220 -1.56905 D15 2.56765 0.00006 -0.00279 0.00259 -0.00020 2.56745 D16 0.52828 0.00002 -0.00275 0.00181 -0.00094 0.52735 D17 1.52867 -0.00006 -0.00495 0.00377 -0.00118 1.52749 D18 -0.62002 0.00009 -0.00467 0.00549 0.00082 -0.61920 D19 -2.65938 0.00005 -0.00463 0.00471 0.00008 -2.65930 D20 -0.00130 -0.00001 0.00038 -0.00106 -0.00067 -0.00197 D21 3.13268 0.00002 -0.00018 0.00053 0.00035 3.13304 D22 -0.00181 0.00006 -0.00006 0.00178 0.00171 -0.00010 D23 -3.13565 0.00003 0.00052 0.00016 0.00067 -3.13498 D24 0.00426 -0.00008 -0.00030 -0.00174 -0.00205 0.00222 D25 3.12968 0.00005 -0.00015 0.00212 0.00196 3.13165 D26 -0.00812 -0.00008 -0.00210 0.00149 -0.00061 -0.00873 D27 -3.12428 0.00008 0.00064 -0.00053 0.00009 -3.12419 D28 0.01616 -0.00007 -0.00037 -0.00173 -0.00211 0.01405 D29 -3.13871 -0.00005 -0.00053 -0.00082 -0.00135 -3.14006 D30 0.91625 0.00002 0.00598 0.00248 0.00846 0.92471 D31 3.03142 0.00037 0.00708 0.00141 0.00850 3.03991 D32 -1.13620 -0.00009 0.00606 0.00085 0.00691 -1.12929 D33 3.04701 -0.00009 0.00619 0.00084 0.00703 3.05405 D34 -1.12100 0.00025 0.00729 -0.00023 0.00707 -1.11394 D35 0.99456 -0.00020 0.00628 -0.00080 0.00548 1.00004 D36 -1.14746 -0.00004 0.00585 0.00158 0.00743 -1.14003 D37 0.96771 0.00030 0.00695 0.00051 0.00746 0.97517 D38 3.08328 -0.00015 0.00593 -0.00006 0.00587 3.08915 D39 -1.05460 -0.00007 -0.00430 0.00070 -0.00361 -1.05821 D40 1.07378 -0.00023 -0.00226 -0.00183 -0.00408 1.06969 D41 3.13765 -0.00003 -0.00260 -0.00130 -0.00389 3.13375 D42 3.11952 -0.00007 -0.00543 0.00173 -0.00371 3.11582 D43 -1.03529 -0.00024 -0.00339 -0.00080 -0.00418 -1.03947 D44 1.02858 -0.00004 -0.00372 -0.00027 -0.00399 1.02459 D45 1.01165 0.00001 -0.00446 0.00207 -0.00240 1.00925 D46 3.14003 -0.00015 -0.00242 -0.00046 -0.00287 3.13715 D47 -1.07929 0.00005 -0.00275 0.00007 -0.00269 -1.08197 D48 -0.00406 0.00000 -0.00841 -0.00240 -0.01081 -0.01487 D49 -3.12848 -0.00008 -0.01139 -0.00052 -0.01191 -3.14040 D50 2.07599 -0.00015 -0.00815 -0.00177 -0.00992 2.06607 D51 -1.04844 -0.00024 -0.01113 0.00011 -0.01103 -1.05946 D52 -2.10337 -0.00018 -0.00856 -0.00276 -0.01132 -2.11469 D53 1.05539 -0.00027 -0.01154 -0.00088 -0.01243 1.04296 D54 1.00795 0.00033 0.00232 -0.00401 -0.00169 1.00626 D55 3.10323 0.00032 0.00234 -0.00406 -0.00173 3.10150 D56 -1.09059 0.00037 0.00216 -0.00297 -0.00081 -1.09140 D57 -1.12848 -0.00031 -0.00073 -0.00119 -0.00191 -1.13039 D58 0.96680 -0.00031 -0.00071 -0.00124 -0.00195 0.96485 D59 3.05617 -0.00026 -0.00088 -0.00015 -0.00104 3.05514 D60 3.08912 -0.00007 0.00065 -0.00312 -0.00246 3.08666 D61 -1.09878 -0.00007 0.00067 -0.00317 -0.00250 -1.10128 D62 0.99059 -0.00002 0.00050 -0.00208 -0.00158 0.98900 D63 2.38974 -0.00014 -0.00385 -0.00319 -0.00704 2.38270 D64 -0.77959 -0.00031 -0.00679 -0.00101 -0.00780 -0.78739 D65 -1.74491 -0.00000 -0.00242 -0.00441 -0.00682 -1.75173 D66 1.36895 -0.00018 -0.00536 -0.00223 -0.00758 1.36137 D67 0.32836 -0.00010 -0.00368 -0.00251 -0.00620 0.32217 D68 -2.84096 -0.00027 -0.00662 -0.00033 -0.00696 -2.84792 D69 -0.01664 0.00019 0.00266 0.00116 0.00382 -0.01282 D70 3.13926 0.00017 0.00283 0.00018 0.00301 -3.14092 D71 3.10422 0.00001 0.00003 0.00031 0.00034 3.10455 D72 -0.02307 -0.00001 0.00020 -0.00068 -0.00047 -0.02354 D73 2.86500 -0.00001 -0.00042 -0.00000 -0.00042 2.86458 D74 -0.27637 -0.00004 -0.00096 -0.00003 -0.00099 -0.27736 D75 -0.29164 0.00001 -0.00060 0.00103 0.00044 -0.29121 D76 2.85017 -0.00001 -0.00114 0.00101 -0.00013 2.85004 D77 3.13226 -0.00003 -0.00080 -0.00004 -0.00084 3.13142 D78 -0.02788 -0.00003 -0.00041 -0.00078 -0.00118 -0.02907 D79 -0.00955 -0.00000 -0.00026 -0.00001 -0.00028 -0.00983 D80 3.11349 -0.00001 0.00013 -0.00075 -0.00062 3.11287 D81 -3.13534 0.00003 0.00072 0.00011 0.00083 -3.13451 D82 -0.00271 0.00002 0.00043 0.00053 0.00096 -0.00175 D83 0.00647 0.00000 0.00018 0.00009 0.00027 0.00674 D84 3.13911 -0.00001 -0.00011 0.00051 0.00040 3.13950 D85 0.00630 -0.00000 0.00015 -0.00018 -0.00003 0.00628 D86 3.13821 0.00000 0.00035 -0.00033 0.00002 3.13823 D87 -3.11698 0.00000 -0.00025 0.00056 0.00032 -3.11666 D88 0.01493 0.00001 -0.00005 0.00041 0.00036 0.01529 D89 3.13767 0.00002 0.00038 0.00017 0.00055 3.13822 D90 0.00013 0.00001 0.00005 0.00029 0.00034 0.00047 D91 0.00573 0.00001 0.00018 0.00032 0.00050 0.00624 D92 -3.13181 -0.00000 -0.00015 0.00044 0.00029 -3.13152 D93 -3.14070 -0.00002 -0.00046 -0.00010 -0.00056 -3.14126 D94 0.00462 -0.00001 -0.00014 -0.00045 -0.00059 0.00403 D95 -0.00317 -0.00001 -0.00012 -0.00022 -0.00035 -0.00351 D96 -3.14103 -0.00000 0.00019 -0.00057 -0.00038 -3.14141 D97 -0.00019 0.00000 0.00001 0.00003 0.00004 -0.00016 D98 -3.13279 0.00001 0.00031 -0.00039 -0.00008 -3.13288 D99 3.13766 -0.00000 -0.00032 0.00038 0.00007 3.13773 D100 0.00506 0.00001 -0.00002 -0.00004 -0.00005 0.00501 D101 -3.12533 -0.00003 -0.00109 0.00053 -0.00056 -3.12588 D102 0.01794 -0.00008 -0.00149 -0.00054 -0.00203 0.01591 D103 0.00003 0.00005 0.00173 -0.00125 0.00048 0.00052 D104 -3.13989 0.00000 0.00133 -0.00232 -0.00099 -3.14088 D105 -0.01133 -0.00012 -0.00055 -0.00191 -0.00246 -0.01379 D106 3.12550 0.00004 0.00089 -0.00012 0.00076 3.12626 D107 -3.13628 -0.00021 -0.00345 -0.00008 -0.00353 -3.13981 D108 0.00055 -0.00004 -0.00202 0.00170 -0.00031 0.00024 D109 3.14074 -0.00002 -0.00056 0.00040 -0.00016 3.14058 D110 -0.00077 -0.00002 -0.00030 0.00017 -0.00013 -0.00090 D111 -0.00253 0.00003 -0.00017 0.00149 0.00132 -0.00121 D112 3.13914 0.00003 0.00009 0.00125 0.00135 3.14049 D113 -3.14061 -0.00003 -0.00068 0.00031 -0.00038 -3.14098 D114 0.00053 0.00001 0.00024 -0.00012 0.00012 0.00066 D115 0.00091 -0.00003 -0.00095 0.00054 -0.00040 0.00050 D116 -3.14114 0.00001 -0.00002 0.00011 0.00009 -3.14104 D117 -0.00032 0.00004 0.00069 -0.00013 0.00057 0.00025 D118 3.14137 0.00007 0.00130 -0.00004 0.00126 -3.14055 D119 -3.14145 -0.00000 -0.00025 0.00031 0.00006 -3.14139 D120 0.00024 0.00003 0.00036 0.00039 0.00076 0.00099 D121 3.13649 0.00017 0.00222 0.00073 0.00295 3.13945 D122 -0.00041 -0.00000 0.00081 -0.00103 -0.00022 -0.00063 D123 -0.00519 0.00013 0.00163 0.00065 0.00228 -0.00292 D124 3.14109 -0.00004 0.00021 -0.00111 -0.00089 3.14020 Item Value Threshold Converged? Maximum Force 0.001279 0.000002 NO RMS Force 0.000223 0.000001 NO Maximum Displacement 0.075941 0.000006 NO RMS Displacement 0.017978 0.000004 NO Predicted change in Energy=-3.164748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976297 7.947139 6.684229 2 9 0 -1.996575 10.817712 2.803122 3 9 0 2.386358 9.366505 -0.033186 4 8 0 1.071522 8.415917 4.477276 5 7 0 1.117210 11.188112 5.099977 6 7 0 2.119389 10.910448 5.958616 7 7 0 2.714228 12.587971 4.564083 8 7 0 -0.493286 7.384414 6.485713 9 7 0 3.780805 4.260308 11.978678 10 6 0 3.050169 11.775337 5.597902 11 6 0 1.488632 12.184610 4.277740 12 6 0 -0.110650 10.426587 5.119803 13 6 0 -0.061264 9.189657 4.183322 14 6 0 -1.362390 8.344454 4.375364 15 6 0 -1.383804 7.125921 3.445489 16 6 0 -1.483665 7.888261 5.802568 17 6 0 -2.191358 7.252121 8.038958 18 6 0 -0.868041 7.024872 7.761660 19 6 0 2.994853 4.728804 11.261597 20 6 0 0.123931 6.440665 8.673721 21 6 0 -0.114007 6.367188 10.053757 22 6 0 0.821210 5.804032 10.905606 23 6 0 2.024855 5.307080 10.386370 24 6 0 2.278072 5.381806 9.010452 25 6 0 1.333073 5.944270 8.167390 26 6 0 0.065339 9.646914 2.735833 27 6 0 1.181947 9.290316 1.979283 28 6 0 1.298836 9.725773 0.668735 29 6 0 0.337406 10.515729 0.059065 30 6 0 -0.781329 10.878374 0.801562 31 6 0 -0.896410 10.443208 2.111455 32 1 0 4.004681 11.824010 6.104893 33 1 0 0.842777 12.583240 3.507764 34 1 0 0.885829 7.971419 5.328251 35 1 0 -2.218521 8.984614 4.144816 36 1 0 -2.741676 7.033510 8.942890 37 1 0 -1.030959 6.768946 10.472209 38 1 0 0.629832 5.754366 11.972013 39 1 0 3.209523 4.996935 8.609383 40 1 0 1.523784 5.995622 7.101274 41 1 0 1.953166 8.672913 2.422687 42 1 0 0.462639 10.837197 -0.968712 43 1 0 -1.566424 11.494207 0.376933 44 1 0 -0.936994 11.083767 4.844290 45 1 0 -0.254948 10.099194 6.150822 46 1 0 -0.505289 6.500767 3.621454 47 1 0 -2.280651 6.527229 3.623806 48 1 0 -1.384887 7.440568 2.399052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925752 0.000000 3 F 8.711850 5.418556 0.000000 4 O 4.634138 4.240829 4.793399 0.000000 5 N 5.456240 3.886952 5.592705 2.841639 0.000000 6 N 5.939170 5.187187 6.193281 3.084653 1.348600 7 N 7.642933 5.331648 5.623186 4.484647 2.190264 8 N 2.553706 5.254416 7.397099 2.747078 4.356842 9 N 9.342502 12.671563 13.126409 8.993350 10.119572 10 C 7.221738 5.847860 6.160541 4.056668 2.080647 11 C 6.609308 4.023628 5.227974 3.796952 1.344261 12 C 4.099637 3.012756 5.823411 2.419332 1.444975 13 C 4.036806 2.881137 4.878634 1.402956 2.494569 14 C 2.844892 2.998523 5.876480 2.437093 3.841858 15 C 3.701333 3.797031 5.597813 2.959273 5.049138 16 C 1.734573 4.223913 7.156697 2.926397 4.259953 17 C 1.713030 6.337614 9.517647 4.968540 5.922521 18 C 2.540901 6.343999 8.765500 4.060060 5.325255 19 C 8.183191 11.555733 12.225002 7.957451 9.122158 20 C 3.979819 7.623583 9.459881 4.733889 6.024658 21 C 4.694962 8.713376 10.816383 6.058045 7.021192 22 C 6.069102 9.936154 11.610258 6.943200 7.923463 23 C 6.759236 10.200226 11.188242 6.744709 7.959667 24 C 6.292904 9.292611 9.883165 5.586706 7.095957 25 C 4.978144 7.975736 8.948215 4.449089 6.078938 26 C 5.265987 2.372085 3.623979 2.358046 3.011793 27 C 6.421186 3.621416 2.346581 2.648912 3.653020 28 C 7.591210 4.075252 1.343305 4.033903 4.669832 29 C 7.840350 3.615040 2.351049 4.946587 5.144996 30 C 6.929343 2.342380 3.607879 4.796626 4.709220 31 C 5.609506 1.352413 4.066366 3.685074 3.679784 32 H 8.006236 6.923106 6.806931 4.782014 3.122773 33 H 6.794755 3.416948 5.026763 4.284724 2.134675 34 H 4.093322 4.773460 5.739587 0.977865 3.233072 35 H 2.845909 2.282466 6.229482 3.355343 4.110333 36 H 2.447716 7.250663 10.597620 6.032681 6.849795 37 H 4.418288 8.725813 11.348511 6.562939 7.280421 38 H 6.765581 10.798335 12.659294 7.965552 8.774281 39 H 7.118588 9.731267 9.719297 5.773629 7.417841 40 H 4.922710 7.356602 7.937721 3.598296 5.579646 41 H 6.556454 4.510582 2.588443 2.250484 3.767351 42 H 8.873907 4.502760 2.595926 5.991003 6.113967 43 H 7.372341 2.555205 4.507748 5.766059 5.440839 44 H 4.169241 2.315138 6.146822 3.359503 2.072683 45 H 3.510215 3.841435 6.764265 2.719137 2.042751 46 H 4.192668 4.640002 5.470874 2.624225 5.175880 47 H 3.444744 4.377495 6.573891 3.941144 5.953853 48 H 4.599124 3.455798 4.883370 3.362181 5.253529 6 7 8 9 10 6 N 0.000000 7 N 2.261114 0.000000 8 N 4.420047 6.407637 0.000000 9 N 9.122818 11.201062 7.628929 0.000000 10 C 1.320794 1.357207 5.711785 9.885535 0.000000 11 C 2.201519 1.321657 5.643140 11.285082 2.085360 12 C 2.431215 3.600048 3.356626 10.010524 3.469652 13 C 3.296671 4.404188 2.957456 9.991373 4.285766 14 C 4.605845 5.887433 2.476003 10.047044 5.721559 15 C 5.736795 6.919473 3.178491 10.377873 6.775697 16 C 4.705313 6.422105 1.304377 8.889377 5.975525 17 C 6.024427 8.038086 2.305108 7.754938 7.341106 18 C 5.222395 7.348825 1.377590 6.858413 6.526955 19 C 8.191506 10.329664 6.482936 1.162503 9.040694 20 C 5.597554 7.835059 2.461504 5.389752 6.817790 21 C 6.511486 8.765476 3.729549 4.828439 7.688611 22 C 7.227273 9.477356 4.874522 3.506247 8.294364 23 C 7.142246 9.348028 5.086401 2.591243 8.112894 24 C 6.317022 8.478753 4.250314 3.510887 7.288270 25 C 5.491803 7.683110 2.870128 4.832498 6.599396 26 C 4.025167 4.359922 4.415038 11.324769 4.650895 27 C 4.397581 4.461346 5.171728 11.490994 4.770743 28 C 5.482664 5.036789 6.521571 12.804151 5.618235 29 C 6.175433 5.498969 7.197012 13.894764 6.294792 30 C 5.916959 5.412781 6.678345 13.767345 6.204014 31 C 4.910602 4.863342 5.352837 12.548573 5.431883 32 H 2.100075 2.150117 6.331409 9.579199 1.081898 33 H 3.230270 2.148991 6.138488 12.233544 3.145466 34 H 3.249142 5.023897 1.893740 8.147479 4.384845 35 H 5.080962 6.123070 3.319167 10.939852 6.136667 36 H 6.896847 8.932686 3.349047 7.710345 8.198740 37 H 6.888342 9.099090 4.069404 5.631677 8.091874 38 H 8.060081 10.291758 5.832490 3.487246 9.096121 39 H 6.571498 8.615892 4.890892 3.495874 7.418972 40 H 5.080938 7.163349 2.525120 5.647524 6.164016 41 H 4.187719 4.526861 4.914624 10.683085 4.572793 42 H 7.123065 6.224683 8.270668 14.896328 7.120100 43 H 6.714252 6.087079 7.440377 14.680689 6.974989 44 H 3.257797 3.958859 4.071408 10.941514 4.116268 45 H 2.516457 4.186617 2.745722 9.183889 3.746862 46 H 5.638843 6.950388 2.997491 9.655747 6.660984 47 H 6.635082 7.909838 3.481372 10.568069 7.736752 48 H 6.081983 6.927183 4.183168 11.338768 6.978007 11 12 13 14 15 11 C 0.000000 12 C 2.521392 0.000000 13 C 3.373550 1.552234 0.000000 14 C 4.783792 2.540929 1.563387 0.000000 15 C 5.876552 3.913904 2.559788 1.532954 0.000000 16 C 5.442267 2.965542 2.517700 1.503240 2.479305 17 C 7.212388 4.788324 4.812200 3.911815 4.665622 18 C 6.656914 4.373181 4.259306 3.667789 4.348052 19 C 10.326278 8.934793 8.907359 8.915083 9.274177 20 C 7.360705 5.345367 5.268295 4.930460 5.484274 21 C 8.353037 6.389259 6.513917 6.141025 6.771799 22 C 9.224199 7.464041 7.578279 7.339340 7.890680 23 C 9.214299 7.648952 7.609474 7.538651 7.943738 24 C 8.324658 6.803893 6.578252 6.596536 6.886225 25 C 7.354959 5.609215 5.324425 5.235061 5.574412 26 C 3.292892 2.514393 1.523265 2.534339 2.993164 27 C 3.708625 3.581171 2.532488 3.620706 3.662982 28 C 4.371135 4.721207 3.806523 4.767522 4.654691 29 C 4.680567 5.081316 4.350506 5.121932 5.091290 30 C 4.352331 4.393304 3.847929 4.419326 4.629711 31 C 3.662471 3.109317 2.561542 3.122050 3.608544 32 H 3.130339 4.456360 5.211924 6.626012 7.627597 33 H 1.081155 2.856369 3.576321 4.856213 5.894393 34 H 4.383825 2.657870 1.921445 2.470150 3.067719 35 H 4.899044 2.733680 2.167322 1.093580 2.154193 36 H 8.135906 5.749023 5.872569 4.948060 5.663372 37 H 8.605185 6.547790 6.808101 6.305837 7.044624 38 H 10.064165 8.326509 8.540640 8.269617 8.867779 39 H 8.566637 7.258226 6.918596 7.073555 7.231669 40 H 6.802732 5.121627 4.607459 4.612765 4.805873 41 H 3.998629 3.822191 2.724846 3.861832 3.817679 42 H 5.513024 6.129214 5.434364 6.172815 6.055418 43 H 5.002631 5.074830 4.697346 5.094117 5.341470 44 H 2.723324 1.091163 2.188935 2.811528 4.221472 45 H 3.301131 1.091333 2.176195 2.730896 4.175343 46 H 6.059084 4.220527 2.782622 2.168452 1.092507 47 H 6.829428 4.706581 3.511020 2.170334 1.092961 48 H 5.855981 4.235855 2.827527 2.173321 1.092718 16 17 18 19 20 16 C 0.000000 17 C 2.430420 0.000000 18 C 2.227661 1.371022 0.000000 19 C 7.735651 6.606763 5.695915 0.000000 20 C 3.594916 2.534156 1.468729 4.227264 0.000000 21 C 4.718287 3.026203 2.500965 3.715938 1.402323 22 C 5.974735 4.403430 3.772058 2.451035 2.423388 23 C 6.323246 5.202881 4.267172 1.428749 2.798515 24 C 5.542878 4.941425 3.762602 2.451090 2.423818 25 C 4.159987 3.761459 2.485401 3.716583 1.401714 26 C 3.859681 6.241061 5.745018 10.269299 6.748480 27 C 4.867109 7.228629 6.539921 10.500256 7.352239 28 C 6.121683 8.521772 7.893023 11.834480 8.732247 29 C 6.573258 8.984680 8.542199 12.885933 9.532263 30 C 5.868911 8.216921 7.956127 12.707836 9.082051 31 C 4.527355 6.855306 6.603836 11.468280 7.754018 32 H 6.760433 7.939375 7.037046 8.829116 7.116143 33 H 5.720252 7.626174 7.205413 11.244800 8.058231 34 H 2.417932 4.163460 3.145392 7.082876 3.757109 35 H 2.118996 4.262231 4.329658 9.794885 5.698223 36 H 3.489243 1.080618 2.214924 6.602715 2.938643 37 H 4.823210 2.738739 2.727474 4.581755 2.162429 38 H 6.861663 5.066686 4.645953 2.673910 3.406709 39 H 6.185789 5.880541 4.632245 2.674364 3.407253 40 H 3.783314 4.032408 2.686316 4.590987 2.151799 41 H 4.883757 7.123077 6.259383 9.734857 6.885090 42 H 7.637706 10.051596 9.618935 13.903418 10.602864 43 H 6.515153 8.780231 8.660074 13.603376 9.860643 44 H 3.380593 5.144011 4.999043 9.850219 6.111343 45 H 2.553283 3.926903 3.524506 8.094587 4.460203 46 H 2.763986 4.787662 4.188983 8.588518 5.091653 47 H 2.689721 4.475155 4.400563 9.455218 5.593850 48 H 3.434255 5.700390 5.403471 10.250878 6.530529 21 22 23 24 25 21 C 0.000000 22 C 1.384710 0.000000 23 C 2.410226 1.401902 0.000000 24 C 2.789534 2.427412 1.401018 0.000000 25 C 2.414803 2.789175 2.410071 1.385692 0.000000 26 C 8.021270 9.060037 9.011358 7.903048 6.694664 27 C 8.684544 9.589763 9.341079 8.118822 7.036443 28 C 10.067514 10.972771 10.699737 9.455855 8.398259 29 C 10.830883 11.835608 11.688915 10.500033 9.361332 30 C 10.315000 11.419666 11.436018 10.342053 9.114356 31 C 8.961376 10.090058 10.167980 9.126406 7.866726 32 H 7.895189 8.331954 8.044944 7.274987 6.779581 33 H 9.077707 10.034251 10.082412 9.176072 8.125787 34 H 5.089561 5.984031 5.829292 4.712010 3.517111 35 H 6.796725 8.066247 8.395682 7.541484 6.167545 36 H 2.929617 4.249474 5.271054 5.284938 4.288522 37 H 1.085041 2.132938 3.388572 3.874349 3.403076 38 H 2.146754 1.084581 2.158800 3.409741 3.873727 39 H 3.874230 3.409998 2.158081 1.084704 2.147992 40 H 3.396700 3.873404 3.393673 2.142587 1.084256 41 H 8.235459 9.026169 8.646052 7.371268 6.389962 42 H 11.908329 12.901967 12.726373 11.516978 10.400324 43 H 11.047025 12.203764 12.303115 11.255188 9.995004 44 H 7.075449 8.228393 8.535649 7.759247 6.527681 45 H 5.401911 6.497270 6.789825 6.070209 4.883826 46 H 6.445577 7.436660 7.320560 6.167696 4.935058 47 H 6.787063 7.947904 8.109156 7.149119 5.834638 48 H 7.833376 8.939048 8.942894 7.833669 6.549804 26 27 28 29 30 26 C 0.000000 27 C 1.395114 0.000000 28 C 2.408449 1.385937 0.000000 29 C 2.827357 2.429429 1.385668 0.000000 30 C 2.444329 2.786289 2.381852 1.390821 0.000000 31 C 1.396028 2.380377 2.723097 2.395801 1.385074 32 H 5.622163 5.604292 6.424641 7.191143 7.205931 33 H 3.134054 3.646182 4.053788 4.052595 3.587174 34 H 3.193919 3.611477 4.995941 5.876956 5.632115 35 H 2.764035 4.043039 5.000426 5.056722 4.102340 36 H 7.296353 8.305409 9.593522 10.026413 9.214508 37 H 8.326829 9.131487 10.501375 11.150981 10.510524 38 H 10.038804 10.614255 11.999322 12.832553 12.370360 39 H 8.124455 8.154900 9.437506 10.574218 10.558422 40 H 5.875038 6.099726 7.439233 8.451720 8.297059 41 H 2.147237 1.082854 2.147792 3.404903 3.869053 42 H 3.911301 3.406012 2.148423 1.084135 2.164029 43 H 3.411679 3.870168 3.379678 2.164030 1.084405 44 H 2.741315 3.989316 4.927305 4.984490 4.050933 45 H 3.459666 4.485609 5.710251 6.134646 5.431277 46 H 3.317858 3.650352 4.730124 5.433293 5.214540 47 H 4.003074 4.725324 5.637007 5.955647 5.398656 48 H 2.661680 3.191615 3.926643 4.230656 3.838589 31 32 33 34 35 31 C 0.000000 32 H 6.471078 0.000000 33 H 3.090985 4.161627 0.000000 34 H 4.431015 5.017256 4.958318 0.000000 35 H 2.830200 7.115638 4.767336 3.473337 0.000000 36 H 7.854907 8.747368 8.555022 5.206158 5.205959 37 H 9.133483 8.365691 9.263930 5.619637 6.808479 38 H 11.024757 9.091384 10.877609 7.008596 8.933791 39 H 9.420384 7.315305 9.443517 5.001293 8.080693 40 H 7.108914 6.412311 7.534839 2.730270 5.628460 41 H 3.369108 5.262772 4.207257 3.173894 4.523920 42 H 3.389641 7.972186 4.819959 6.931343 6.063732 43 H 2.135903 7.997219 4.097847 6.552796 4.573864 44 H 2.807196 5.153370 2.683711 3.639177 2.556956 45 H 4.104425 4.595817 3.789622 2.550573 3.020259 46 H 4.239801 7.405687 6.231106 2.647864 3.062445 47 H 4.420206 8.585865 6.815023 3.875231 2.512777 48 H 3.055678 7.873707 5.713038 3.744084 2.475220 36 37 38 39 40 36 H 0.000000 37 H 2.309840 0.000000 38 H 4.709444 2.457033 0.000000 39 H 6.298860 4.959016 4.305321 0.000000 40 H 4.760558 4.299761 4.957968 2.472546 0.000000 41 H 8.200136 8.793457 10.072673 7.305234 5.407535 42 H 11.089433 12.234221 13.904153 11.549628 9.470562 43 H 9.729063 11.159275 13.123079 11.523777 9.219576 44 H 6.038211 7.092248 9.036697 8.271581 6.085937 45 H 4.835068 5.510638 7.317557 6.639287 4.572369 46 H 5.796804 6.876125 8.460345 6.398497 4.059736 47 H 5.362978 6.965686 8.874728 7.572304 5.181613 48 H 6.695401 8.108773 9.926930 8.102355 5.714816 41 42 43 44 45 41 H 0.000000 42 H 4.290382 0.000000 43 H 4.953012 2.521809 0.000000 44 H 4.475422 5.984209 4.530112 0.000000 45 H 4.561692 7.193562 6.083076 1.772454 0.000000 46 H 3.492743 6.388359 6.048749 4.762939 4.405570 47 H 4.896105 6.869693 5.976886 4.904797 4.821640 48 H 3.558346 5.127599 4.533642 4.410521 4.735064 46 47 48 46 H 0.000000 47 H 1.775561 0.000000 48 H 1.775158 1.771045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301812 0.0727447 0.0657026 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1617868608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.003231 0.004566 -0.006612 Rot= 1.000000 -0.000199 0.000068 0.000139 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 725. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75179613 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000106214 -0.000004787 0.000046683 2 9 -0.000050147 0.000143833 0.000036053 3 9 -0.000087404 0.000031506 0.000045049 4 8 -0.000059135 0.000168551 -0.000162492 5 7 -0.000174115 -0.000272828 0.000001249 6 7 0.000000086 0.000209508 -0.000146799 7 7 -0.000132812 -0.000046341 0.000202985 8 7 -0.000083400 -0.000210574 0.000157410 9 7 0.000089336 -0.000076242 -0.000187082 10 6 0.000368087 -0.000031463 0.000022343 11 6 -0.000031861 0.000131623 -0.000099714 12 6 0.000027986 0.000205664 0.000033132 13 6 0.000214523 -0.000193592 0.000133937 14 6 0.000022063 -0.000050104 0.000099370 15 6 -0.000071573 -0.000004446 -0.000006980 16 6 -0.000197453 -0.000013653 -0.000029349 17 6 -0.000032709 -0.000050666 0.000115351 18 6 -0.000079082 0.000087294 -0.000038845 19 6 -0.000235832 0.000159921 0.000359777 20 6 -0.000029919 0.000019469 -0.000008531 21 6 0.000025508 -0.000029150 0.000112750 22 6 -0.000132891 0.000050808 0.000034971 23 6 0.000216170 -0.000112051 -0.000223864 24 6 -0.000087474 0.000045892 -0.000074107 25 6 0.000116696 -0.000046628 -0.000048684 26 6 0.000072655 0.000056123 -0.000052126 27 6 -0.000013869 0.000009150 0.000051015 28 6 0.000133943 -0.000047099 -0.000150555 29 6 -0.000032455 0.000037174 0.000041405 30 6 -0.000012669 0.000004581 0.000036969 31 6 0.000079217 -0.000108289 -0.000127374 32 1 0.000019305 0.000002659 0.000020219 33 1 0.000003161 -0.000033922 -0.000016507 34 1 0.000071700 0.000060039 -0.000155955 35 1 0.000032100 -0.000093414 0.000002642 36 1 -0.000019551 -0.000007629 0.000013957 37 1 0.000006128 -0.000009690 0.000021160 38 1 -0.000018059 -0.000001174 0.000021489 39 1 0.000024568 -0.000011691 -0.000028226 40 1 0.000011519 -0.000009347 0.000003763 41 1 -0.000016654 0.000003246 0.000026496 42 1 0.000014478 -0.000005506 -0.000005177 43 1 -0.000009131 0.000000586 0.000007640 44 1 -0.000036424 0.000001862 -0.000043673 45 1 -0.000057190 0.000034322 -0.000024472 46 1 0.000014050 0.000006449 0.000004732 47 1 0.000028253 0.000020220 0.000006370 48 1 0.000004060 -0.000020196 -0.000028403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368087 RMS 0.000099051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549793 RMS 0.000095295 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.81D-05 DEPred=-3.16D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 3.5676D-01 1.3838D-01 Trust test= 8.88D-01 RLast= 4.61D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00331 0.00594 0.00717 0.00778 Eigenvalues --- 0.01094 0.01177 0.01307 0.01490 0.01643 Eigenvalues --- 0.01713 0.01750 0.01801 0.01958 0.02007 Eigenvalues --- 0.02080 0.02082 0.02141 0.02148 0.02173 Eigenvalues --- 0.02179 0.02183 0.02186 0.02211 0.02214 Eigenvalues --- 0.02219 0.02235 0.02239 0.02252 0.02255 Eigenvalues --- 0.02268 0.02271 0.02283 0.02385 0.02461 Eigenvalues --- 0.02503 0.02530 0.03219 0.04224 0.04511 Eigenvalues --- 0.05046 0.05397 0.05551 0.05627 0.05648 Eigenvalues --- 0.05908 0.06835 0.07316 0.09581 0.12712 Eigenvalues --- 0.15628 0.15868 0.15994 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16047 0.16180 0.16731 Eigenvalues --- 0.17952 0.18761 0.20696 0.21874 0.21975 Eigenvalues --- 0.22360 0.22833 0.23243 0.23533 0.23615 Eigenvalues --- 0.23821 0.24091 0.24540 0.24908 0.24977 Eigenvalues --- 0.24990 0.24999 0.24999 0.25155 0.25395 Eigenvalues --- 0.26191 0.27404 0.28923 0.29190 0.29572 Eigenvalues --- 0.30576 0.31590 0.33487 0.34386 0.34453 Eigenvalues --- 0.34512 0.34575 0.34607 0.34730 0.35328 Eigenvalues --- 0.35419 0.35424 0.35452 0.35481 0.35500 Eigenvalues --- 0.35642 0.35789 0.35856 0.35881 0.35971 Eigenvalues --- 0.37601 0.38767 0.41008 0.41715 0.42453 Eigenvalues --- 0.42984 0.43130 0.44613 0.45503 0.46211 Eigenvalues --- 0.46731 0.46764 0.46999 0.47086 0.47603 Eigenvalues --- 0.47749 0.48115 0.48331 0.49503 0.52245 Eigenvalues --- 0.52438 0.53827 0.54420 0.56710 0.59592 Eigenvalues --- 0.63397 0.64438 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.78413074D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69679 0.13132 2.88695 -0.86385 -0.60391 RFO-DIIS coefs: -0.45481 -0.79249 Iteration 1 RMS(Cart)= 0.00605437 RMS(Int)= 0.00001699 Iteration 2 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00004 0.00040 -0.00072 -0.00031 3.27755 R2 3.23716 -0.00002 -0.00015 0.00035 0.00019 3.23735 R3 2.55569 0.00010 -0.00012 0.00037 0.00025 2.55594 R4 2.53848 -0.00010 0.00011 -0.00058 -0.00047 2.53801 R5 2.65120 -0.00018 0.00007 -0.00099 -0.00092 2.65028 R6 1.84790 -0.00018 -0.00022 0.00034 0.00012 1.84802 R7 2.54848 0.00009 0.00017 -0.00013 0.00004 2.54853 R8 2.54029 0.00008 -0.00010 0.00020 0.00010 2.54039 R9 2.73061 0.00002 0.00032 -0.00093 -0.00061 2.73000 R10 2.49594 0.00005 -0.00004 0.00011 0.00007 2.49601 R11 2.56475 -0.00004 0.00013 -0.00026 -0.00013 2.56462 R12 2.49757 0.00009 0.00025 -0.00043 -0.00018 2.49739 R13 2.46491 0.00009 -0.00002 0.00013 0.00011 2.46502 R14 2.60327 0.00005 0.00016 -0.00020 -0.00004 2.60323 R15 2.19681 -0.00002 0.00011 -0.00024 -0.00013 2.19668 R16 2.04449 0.00003 0.00005 -0.00000 0.00005 2.04454 R17 2.04309 -0.00000 -0.00006 0.00012 0.00007 2.04315 R18 2.93330 0.00013 0.00029 -0.00056 -0.00027 2.93303 R19 2.06200 0.00004 -0.00015 0.00025 0.00010 2.06210 R20 2.06232 -0.00003 -0.00017 0.00032 0.00016 2.06248 R21 2.95437 0.00047 0.00037 -0.00101 -0.00064 2.95373 R22 2.87855 0.00013 0.00010 -0.00009 0.00001 2.87857 R23 2.89686 0.00002 -0.00006 -0.00004 -0.00010 2.89676 R24 2.84071 0.00033 0.00027 -0.00016 0.00011 2.84082 R25 2.06657 -0.00008 -0.00017 0.00030 0.00013 2.06670 R26 2.06454 0.00001 0.00002 -0.00001 0.00001 2.06455 R27 2.06540 -0.00003 -0.00011 0.00012 0.00001 2.06540 R28 2.06494 0.00002 0.00006 0.00001 0.00007 2.06500 R29 2.59086 -0.00004 -0.00002 -0.00003 -0.00006 2.59079 R30 2.04207 0.00002 0.00006 -0.00005 0.00000 2.04207 R31 2.77549 -0.00001 0.00002 -0.00011 -0.00009 2.77540 R32 2.69994 -0.00003 -0.00025 0.00039 0.00014 2.70009 R33 2.65001 0.00009 0.00024 -0.00034 -0.00010 2.64991 R34 2.64886 0.00009 0.00035 -0.00047 -0.00013 2.64873 R35 2.61672 -0.00010 -0.00008 -0.00006 -0.00014 2.61659 R36 2.05043 -0.00000 -0.00005 0.00011 0.00007 2.05050 R37 2.64921 0.00011 0.00029 -0.00034 -0.00005 2.64916 R38 2.04956 0.00002 0.00001 0.00004 0.00005 2.04961 R39 2.64754 0.00006 0.00019 -0.00026 -0.00007 2.64748 R40 2.61858 -0.00008 -0.00012 0.00006 -0.00006 2.61852 R41 2.04979 0.00004 0.00005 0.00000 0.00005 2.04984 R42 2.04895 -0.00000 -0.00001 0.00005 0.00004 2.04899 R43 2.63638 -0.00000 0.00013 -0.00025 -0.00012 2.63626 R44 2.63811 0.00004 -0.00006 0.00012 0.00006 2.63818 R45 2.61904 0.00008 0.00003 0.00010 0.00013 2.61917 R46 2.04630 -0.00000 0.00002 -0.00002 -0.00000 2.04630 R47 2.61853 0.00001 0.00011 -0.00012 -0.00001 2.61852 R48 2.62827 -0.00001 -0.00010 0.00017 0.00007 2.62834 R49 2.04872 0.00001 0.00005 -0.00007 -0.00002 2.04870 R50 2.61741 -0.00004 0.00006 -0.00017 -0.00012 2.61729 R51 2.04923 0.00000 -0.00002 0.00006 0.00003 2.04926 A1 1.56469 0.00017 0.00013 0.00011 0.00024 1.56493 A2 1.85428 0.00008 -0.00063 -0.00115 -0.00178 1.85250 A3 1.91425 -0.00015 -0.00016 -0.00024 -0.00040 1.91385 A4 2.11090 0.00016 -0.00031 0.00102 0.00070 2.11160 A5 2.25732 -0.00000 0.00045 -0.00069 -0.00025 2.25707 A6 1.78747 0.00023 0.00039 0.00031 0.00069 1.78817 A7 1.78424 0.00017 0.00025 0.00041 0.00066 1.78491 A8 1.95989 0.00007 -0.00013 0.00032 0.00020 1.96009 A9 2.01051 -0.00022 -0.00042 -0.00042 -0.00084 2.00967 A10 2.12142 0.00011 0.00021 0.00021 0.00041 2.12183 A11 2.15124 0.00011 0.00021 0.00020 0.00041 2.15165 A12 1.92830 -0.00003 -0.00005 -0.00006 -0.00012 1.92818 A13 2.14585 -0.00000 -0.00019 0.00014 -0.00007 2.14578 A14 2.20897 0.00003 0.00028 -0.00006 0.00020 2.20916 A15 1.96562 0.00004 -0.00035 0.00011 -0.00024 1.96539 A16 1.89932 -0.00001 0.00045 -0.00031 0.00014 1.89946 A17 1.85815 0.00002 0.00001 0.00040 0.00041 1.85856 A18 1.93018 -0.00003 0.00024 -0.00080 -0.00056 1.92962 A19 1.91253 -0.00001 -0.00002 0.00021 0.00019 1.91272 A20 1.89556 -0.00001 -0.00035 0.00045 0.00010 1.89566 A21 1.91640 0.00007 0.00020 0.00027 0.00045 1.91685 A22 1.92632 0.00014 -0.00027 -0.00056 -0.00084 1.92548 A23 1.87292 -0.00016 -0.00023 0.00029 0.00007 1.87299 A24 1.90733 -0.00003 0.00012 -0.00016 -0.00004 1.90729 A25 1.91425 -0.00005 -0.00010 0.00020 0.00010 1.91435 A26 1.92643 0.00003 0.00030 -0.00003 0.00027 1.92670 A27 1.94642 -0.00015 -0.00027 -0.00030 -0.00059 1.94583 A28 1.92605 0.00055 0.00014 -0.00102 -0.00089 1.92516 A29 1.88512 -0.00014 0.00033 -0.00009 0.00024 1.88537 A30 1.91087 -0.00022 0.00056 -0.00048 0.00004 1.91091 A31 1.90339 0.00011 -0.00029 0.00080 0.00051 1.90390 A32 1.89088 -0.00015 -0.00043 0.00117 0.00075 1.89162 A33 1.92401 -0.00002 0.00016 -0.00086 -0.00070 1.92331 A34 1.92614 -0.00002 -0.00024 0.00063 0.00039 1.92653 A35 1.93053 0.00005 0.00001 0.00011 0.00010 1.93063 A36 1.89665 0.00001 0.00004 0.00010 0.00015 1.89680 A37 1.89633 -0.00001 0.00017 -0.00032 -0.00016 1.89616 A38 1.88931 -0.00001 -0.00010 0.00035 0.00023 1.88954 A39 1.98261 -0.00020 -0.00009 -0.00012 -0.00024 1.98237 A40 2.14325 -0.00016 -0.00055 0.00159 0.00098 2.14424 A41 2.15701 0.00036 0.00079 -0.00144 -0.00071 2.15630 A42 1.92791 -0.00013 -0.00016 -0.00005 -0.00022 1.92769 A43 2.10628 0.00006 0.00012 0.00002 0.00015 2.10643 A44 2.24875 0.00007 0.00004 0.00002 0.00006 2.24881 A45 1.98957 0.00008 0.00028 -0.00026 0.00001 1.98959 A46 2.08892 -0.00006 -0.00011 0.00011 0.00001 2.08893 A47 2.20461 -0.00002 -0.00017 0.00016 -0.00001 2.20460 A48 2.11456 0.00001 -0.00005 -0.00008 -0.00013 2.11443 A49 2.09342 -0.00005 -0.00013 0.00025 0.00012 2.09354 A50 2.07521 0.00004 0.00019 -0.00017 0.00001 2.07522 A51 2.10845 -0.00001 -0.00012 0.00016 0.00004 2.10849 A52 2.09846 0.00003 0.00021 -0.00032 -0.00011 2.09835 A53 2.07613 -0.00002 -0.00008 0.00014 0.00006 2.07619 A54 2.09000 -0.00003 -0.00018 0.00026 0.00008 2.09008 A55 2.09939 -0.00000 -0.00018 0.00036 0.00017 2.09957 A56 2.09375 0.00003 0.00037 -0.00062 -0.00026 2.09349 A57 2.09380 -0.00011 -0.00019 0.00004 -0.00016 2.09365 A58 2.09496 0.00007 -0.00021 0.00061 0.00040 2.09536 A59 2.09441 0.00003 0.00041 -0.00065 -0.00024 2.09417 A60 2.08966 -0.00000 -0.00030 0.00055 0.00025 2.08992 A61 2.09371 0.00002 0.00036 -0.00063 -0.00027 2.09344 A62 2.09981 -0.00001 -0.00006 0.00008 0.00002 2.09983 A63 2.10860 -0.00003 0.00001 -0.00016 -0.00015 2.10845 A64 2.08304 0.00003 0.00013 -0.00007 0.00006 2.08310 A65 2.09151 -0.00000 -0.00014 0.00023 0.00010 2.09160 A66 2.10030 -0.00008 0.00018 -0.00026 -0.00010 2.10019 A67 2.14001 0.00011 0.00001 -0.00004 -0.00004 2.13997 A68 2.04277 -0.00003 -0.00013 0.00029 0.00014 2.04292 A69 2.09437 0.00003 0.00008 -0.00011 -0.00003 2.09434 A70 2.08715 -0.00004 0.00008 -0.00040 -0.00034 2.08681 A71 2.10166 0.00002 -0.00013 0.00051 0.00037 2.10203 A72 2.06958 0.00003 -0.00003 0.00023 0.00021 2.06979 A73 2.07635 0.00001 0.00010 -0.00017 -0.00007 2.07627 A74 2.13726 -0.00004 -0.00007 -0.00006 -0.00013 2.13713 A75 2.06220 0.00001 0.00004 0.00009 0.00013 2.06233 A76 2.10134 -0.00002 0.00001 -0.00023 -0.00023 2.10112 A77 2.11964 0.00001 -0.00005 0.00014 0.00010 2.11974 A78 2.08264 0.00001 -0.00005 0.00002 -0.00003 2.08261 A79 2.11927 0.00001 -0.00004 0.00016 0.00012 2.11939 A80 2.08127 -0.00002 0.00008 -0.00018 -0.00009 2.08118 A81 2.08247 0.00007 -0.00007 0.00005 -0.00002 2.08245 A82 2.05359 -0.00009 -0.00006 0.00017 0.00011 2.05370 A83 2.14712 0.00002 0.00014 -0.00022 -0.00008 2.14704 A84 3.13626 0.00047 0.00164 0.01326 0.01491 3.15117 A85 3.14052 0.00009 0.00056 0.00407 0.00463 3.14515 D1 0.00127 0.00001 0.00004 0.00106 0.00110 0.00237 D2 3.11696 -0.00003 0.00034 0.00206 0.00237 3.11933 D3 0.00650 -0.00000 0.00013 -0.00086 -0.00074 0.00576 D4 -3.11317 0.00001 -0.00007 -0.00032 -0.00038 -3.11355 D5 1.27468 0.00007 -0.00066 0.00043 -0.00023 1.27445 D6 -0.82906 -0.00003 -0.00075 0.00080 0.00006 -0.82900 D7 -2.92895 -0.00004 -0.00081 0.00099 0.00018 -2.92877 D8 0.00326 -0.00002 0.00005 -0.00055 -0.00051 0.00275 D9 3.10785 0.00000 -0.00097 0.00179 0.00086 3.10871 D10 -0.00363 -0.00002 -0.00030 -0.00013 -0.00044 -0.00406 D11 -3.13358 0.00000 0.00064 -0.00176 -0.00113 -3.13471 D12 -3.10418 -0.00005 0.00077 -0.00278 -0.00199 -3.10617 D13 0.04905 -0.00003 0.00171 -0.00441 -0.00269 0.04637 D14 -1.56905 0.00000 -0.00083 0.00080 -0.00003 -1.56908 D15 2.56745 0.00002 -0.00122 0.00197 0.00074 2.56819 D16 0.52735 0.00003 -0.00106 0.00139 0.00033 0.52768 D17 1.52749 0.00003 -0.00203 0.00368 0.00165 1.52914 D18 -0.61920 0.00005 -0.00242 0.00485 0.00242 -0.61678 D19 -2.65930 0.00005 -0.00226 0.00427 0.00201 -2.65729 D20 -0.00197 0.00006 0.00024 0.00108 0.00133 -0.00065 D21 3.13304 -0.00001 -0.00019 -0.00017 -0.00036 3.13268 D22 -0.00010 -0.00007 -0.00042 -0.00116 -0.00158 -0.00168 D23 -3.13498 0.00000 0.00002 0.00011 0.00013 -3.13484 D24 0.00222 0.00006 0.00042 0.00073 0.00115 0.00337 D25 3.13165 0.00003 -0.00056 0.00243 0.00188 3.13352 D26 -0.00873 -0.00001 -0.00021 -0.00094 -0.00114 -0.00987 D27 -3.12419 0.00004 -0.00042 -0.00200 -0.00245 -3.12664 D28 0.01405 0.00001 0.00031 0.00025 0.00056 0.01461 D29 -3.14006 -0.00002 0.00006 0.00116 0.00122 -3.13884 D30 0.92471 -0.00011 0.00032 0.00116 0.00148 0.92619 D31 3.03991 0.00009 0.00015 0.00054 0.00069 3.04060 D32 -1.12929 0.00008 0.00054 0.00052 0.00106 -1.12823 D33 3.05405 -0.00012 0.00083 0.00025 0.00108 3.05513 D34 -1.11394 0.00008 0.00067 -0.00037 0.00030 -1.11364 D35 1.00004 0.00007 0.00106 -0.00038 0.00067 1.00071 D36 -1.14003 -0.00015 0.00054 0.00045 0.00098 -1.13905 D37 0.97517 0.00005 0.00037 -0.00017 0.00020 0.97537 D38 3.08915 0.00004 0.00076 -0.00019 0.00057 3.08972 D39 -1.05821 0.00010 0.00208 0.00121 0.00329 -1.05491 D40 1.06969 0.00009 0.00262 -0.00031 0.00232 1.07202 D41 3.13375 0.00014 0.00240 0.00047 0.00287 3.13662 D42 3.11582 -0.00006 0.00197 0.00133 0.00329 3.11910 D43 -1.03947 -0.00007 0.00251 -0.00020 0.00232 -1.03715 D44 1.02459 -0.00002 0.00228 0.00059 0.00286 1.02745 D45 1.00925 0.00000 0.00183 0.00121 0.00302 1.01227 D46 3.13715 -0.00000 0.00237 -0.00032 0.00205 3.13920 D47 -1.08197 0.00005 0.00214 0.00046 0.00259 -1.07938 D48 -0.01487 0.00008 0.00040 -0.00159 -0.00118 -0.01605 D49 -3.14040 0.00009 -0.00021 -0.00073 -0.00094 -3.14133 D50 2.06607 0.00005 0.00044 -0.00098 -0.00054 2.06553 D51 -1.05946 0.00006 -0.00017 -0.00012 -0.00030 -1.05976 D52 -2.11469 -0.00001 0.00071 -0.00107 -0.00035 -2.11505 D53 1.04296 0.00001 0.00011 -0.00021 -0.00011 1.04285 D54 1.00626 0.00021 0.00081 -0.00248 -0.00166 1.00460 D55 3.10150 0.00020 0.00083 -0.00250 -0.00168 3.09982 D56 -1.09140 0.00021 0.00053 -0.00160 -0.00107 -1.09247 D57 -1.13039 -0.00022 0.00047 -0.00066 -0.00017 -1.13056 D58 0.96485 -0.00024 0.00049 -0.00068 -0.00019 0.96466 D59 3.05514 -0.00022 0.00019 0.00023 0.00042 3.05556 D60 3.08666 0.00002 0.00087 -0.00226 -0.00140 3.08527 D61 -1.10128 0.00000 0.00088 -0.00229 -0.00141 -1.10269 D62 0.98900 0.00002 0.00059 -0.00138 -0.00080 0.98820 D63 2.38270 -0.00003 0.00124 -0.00046 0.00077 2.38347 D64 -0.78739 -0.00009 0.00152 0.00067 0.00218 -0.78521 D65 -1.75173 -0.00001 0.00130 -0.00184 -0.00053 -1.75226 D66 1.36137 -0.00006 0.00159 -0.00071 0.00088 1.36224 D67 0.32217 -0.00009 0.00101 -0.00047 0.00054 0.32271 D68 -2.84792 -0.00014 0.00129 0.00066 0.00195 -2.84597 D69 -0.01282 -0.00000 -0.00027 0.00055 0.00028 -0.01254 D70 -3.14092 0.00003 0.00000 -0.00044 -0.00044 -3.14135 D71 3.10455 -0.00002 -0.00006 -0.00006 -0.00012 3.10444 D72 -0.02354 0.00001 0.00021 -0.00104 -0.00083 -0.02437 D73 2.86458 0.00003 -0.00003 -0.00055 -0.00058 2.86400 D74 -0.27736 0.00001 -0.00004 -0.00027 -0.00031 -0.27766 D75 -0.29121 -0.00000 -0.00031 0.00048 0.00017 -0.29103 D76 2.85004 -0.00002 -0.00032 0.00076 0.00045 2.85049 D77 3.13142 -0.00001 -0.00007 0.00031 0.00023 3.13165 D78 -0.02907 -0.00001 0.00016 -0.00025 -0.00009 -0.02916 D79 -0.00983 -0.00000 -0.00006 0.00003 -0.00004 -0.00986 D80 3.11287 0.00001 0.00018 -0.00054 -0.00036 3.11251 D81 -3.13451 0.00001 0.00004 -0.00031 -0.00027 -3.13478 D82 -0.00175 0.00001 -0.00006 -0.00010 -0.00017 -0.00192 D83 0.00674 0.00000 0.00002 -0.00003 -0.00000 0.00674 D84 3.13950 -0.00000 -0.00008 0.00018 0.00010 3.13960 D85 0.00628 0.00000 0.00008 -0.00000 0.00007 0.00635 D86 3.13823 0.00001 0.00015 -0.00024 -0.00010 3.13813 D87 -3.11666 -0.00000 -0.00017 0.00056 0.00039 -3.11627 D88 0.01529 -0.00000 -0.00010 0.00032 0.00022 0.01551 D89 3.13822 0.00000 0.00001 -0.00018 -0.00017 3.13806 D90 0.00047 -0.00000 -0.00006 -0.00002 -0.00008 0.00039 D91 0.00624 0.00000 -0.00004 0.00005 0.00001 0.00624 D92 -3.13152 -0.00001 -0.00011 0.00021 0.00009 -3.13142 D93 -3.14126 -0.00000 -0.00005 0.00018 0.00013 -3.14113 D94 0.00403 -0.00000 0.00008 -0.00011 -0.00003 0.00400 D95 -0.00351 0.00000 0.00002 0.00002 0.00004 -0.00347 D96 -3.14141 0.00000 0.00015 -0.00027 -0.00012 -3.14152 D97 -0.00016 0.00000 -0.00001 0.00001 -0.00000 -0.00016 D98 -3.13288 0.00001 0.00011 -0.00020 -0.00010 -3.13298 D99 3.13773 -0.00000 -0.00014 0.00029 0.00016 3.13789 D100 0.00501 0.00000 -0.00002 0.00008 0.00006 0.00506 D101 -3.12588 -0.00001 -0.00019 0.00027 0.00007 -3.12581 D102 0.01591 0.00000 0.00009 -0.00046 -0.00037 0.01554 D103 0.00052 -0.00001 0.00040 -0.00054 -0.00015 0.00036 D104 -3.14088 -0.00001 0.00067 -0.00128 -0.00060 -3.14148 D105 -0.01379 0.00006 0.00051 -0.00094 -0.00044 -0.01423 D106 3.12626 -0.00001 0.00004 -0.00011 -0.00008 3.12619 D107 -3.13981 0.00007 -0.00011 -0.00010 -0.00021 -3.14002 D108 0.00024 0.00000 -0.00058 0.00073 0.00016 0.00039 D109 3.14058 0.00001 -0.00012 0.00012 -0.00000 3.14058 D110 -0.00090 0.00002 -0.00000 0.00019 0.00019 -0.00072 D111 -0.00121 -0.00000 -0.00042 0.00086 0.00044 -0.00077 D112 3.14049 0.00001 -0.00031 0.00093 0.00063 3.14112 D113 -3.14098 0.00000 -0.00011 0.00009 -0.00001 -3.14100 D114 0.00066 -0.00000 0.00004 0.00007 0.00012 0.00078 D115 0.00050 -0.00000 -0.00023 0.00002 -0.00020 0.00030 D116 -3.14104 -0.00001 -0.00007 -0.00000 -0.00007 -3.14111 D117 0.00025 -0.00001 0.00005 0.00014 0.00019 0.00045 D118 -3.14055 -0.00002 0.00007 0.00018 0.00025 -3.14030 D119 -3.14139 -0.00000 -0.00012 0.00016 0.00006 -3.14133 D120 0.00099 -0.00001 -0.00010 0.00021 0.00011 0.00111 D121 3.13945 -0.00006 -0.00011 0.00028 0.00018 3.13962 D122 -0.00063 0.00001 0.00036 -0.00053 -0.00018 -0.00081 D123 -0.00292 -0.00005 -0.00012 0.00024 0.00012 -0.00279 D124 3.14020 0.00002 0.00034 -0.00058 -0.00024 3.13996 Item Value Threshold Converged? Maximum Force 0.000550 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.023771 0.000006 NO RMS Displacement 0.006060 0.000004 NO Predicted change in Energy=-1.032547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979279 7.943794 6.681432 2 9 0 -1.995835 10.819324 2.805812 3 9 0 2.386318 9.370327 -0.032849 4 8 0 1.067846 8.408627 4.474181 5 7 0 1.118252 11.179772 5.103150 6 7 0 2.121317 10.899419 5.959916 7 7 0 2.714804 12.581535 4.571372 8 7 0 -0.496237 7.382615 6.482774 9 7 0 3.792208 4.268685 11.967083 10 6 0 3.052454 11.764876 5.601363 11 6 0 1.489238 12.179088 4.284053 12 6 0 -0.110233 10.419846 5.122022 13 6 0 -0.062756 9.185466 4.182319 14 6 0 -1.364813 8.341855 4.372276 15 6 0 -1.385212 7.123551 3.442166 16 6 0 -1.487060 7.885376 5.799367 17 6 0 -2.193244 7.251921 8.037265 18 6 0 -0.869994 7.025014 7.759536 19 6 0 2.997041 4.741382 11.263150 20 6 0 0.123044 6.443742 8.672233 21 6 0 -0.114083 6.373272 10.052513 22 6 0 0.822098 5.813170 10.905200 23 6 0 2.026068 5.316327 10.386687 24 6 0 2.278332 5.388140 9.010474 25 6 0 1.332406 5.947515 8.166448 26 6 0 0.064849 9.646251 2.736031 27 6 0 1.181288 9.290223 1.979083 28 6 0 1.299247 9.728916 0.669641 29 6 0 0.339039 10.521782 0.061837 30 6 0 -0.779591 10.883881 0.804825 31 6 0 -0.895691 10.445497 2.113488 32 1 0 4.007332 11.811889 6.107875 33 1 0 0.843193 12.579721 3.515229 34 1 0 0.879468 7.962959 5.324027 35 1 0 -2.220123 8.982875 4.140748 36 1 0 -2.742947 7.034440 8.941846 37 1 0 -1.031176 6.775350 10.470438 38 1 0 0.631492 5.765840 11.971878 39 1 0 3.210133 5.003428 8.609992 40 1 0 1.522586 5.996618 7.100111 41 1 0 1.951565 8.671070 2.421685 42 1 0 0.465195 10.845721 -0.965039 43 1 0 -1.563871 11.501709 0.381547 44 1 0 -0.936041 11.078449 4.848105 45 1 0 -0.254672 10.090069 6.152350 46 1 0 -0.506344 6.499157 3.619093 47 1 0 -2.281829 6.524217 3.619506 48 1 0 -1.385145 7.438308 2.395725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925065 0.000000 3 F 8.712416 5.418566 0.000000 4 O 4.633276 4.240407 4.793386 0.000000 5 N 5.454566 3.886544 5.591115 2.842075 0.000000 6 N 5.939056 5.187073 6.190443 3.085653 1.348623 7 N 7.640914 5.330358 5.623043 4.487213 2.190138 8 N 2.553407 5.251648 7.396855 2.744723 4.350671 9 N 9.343316 12.662590 13.114939 8.983588 10.100828 10 C 7.221428 5.847598 6.158080 4.058770 2.081274 11 C 6.607025 4.022423 5.227766 3.798696 1.344315 12 C 4.098050 3.013288 5.822968 2.419208 1.444653 13 C 4.036511 2.881155 4.878502 1.402470 2.493986 14 C 2.845549 2.998308 5.876552 2.435708 3.841037 15 C 3.702255 3.799545 5.598943 2.955329 5.047686 16 C 1.734407 4.222353 7.157016 2.925313 4.257395 17 C 1.713132 6.335095 9.517709 4.966715 5.916338 18 C 2.540777 6.340637 8.765005 4.057483 5.317097 19 C 8.183152 11.549751 12.222917 7.953653 9.106498 20 C 3.979680 7.619072 9.458634 4.730441 6.013216 21 C 4.694685 8.707642 10.814290 6.054537 7.008372 22 C 6.068792 9.929874 11.607802 6.939366 7.908976 23 C 6.759142 10.194525 11.186215 6.740789 7.944802 24 C 6.292716 9.287847 9.881861 5.582704 7.082088 25 C 4.978055 7.971708 8.947337 4.445212 6.066809 26 C 5.266048 2.372211 3.623817 2.357728 3.010747 27 C 6.421470 3.621566 2.346569 2.648696 3.651598 28 C 7.591711 4.075511 1.343056 4.033761 4.668378 29 C 7.840682 3.615186 2.350780 4.946247 5.143439 30 C 6.929448 2.342513 3.607704 4.796256 4.707968 31 C 5.609453 1.352544 4.066244 3.684723 3.678751 32 H 8.006488 6.922920 6.804220 4.784530 3.123431 33 H 6.791756 3.415018 5.026958 4.285800 2.134715 34 H 4.090580 4.771540 5.739982 0.977929 3.233217 35 H 2.847996 2.281425 6.228027 3.354352 4.110635 36 H 2.447907 7.248064 10.597683 6.030802 6.843115 37 H 4.417797 8.719563 11.346022 6.559619 7.268202 38 H 6.765351 10.791539 12.656430 7.961796 8.759396 39 H 7.118561 9.727037 9.718393 5.769723 7.404129 40 H 4.922761 7.353828 7.937699 3.594452 5.569239 41 H 6.556492 4.510489 2.588959 2.250016 3.765401 42 H 8.874351 4.502964 2.595473 5.990636 6.112364 43 H 7.372292 2.555251 4.507606 5.765652 5.439758 44 H 4.166770 2.315441 6.146500 3.359067 2.072543 45 H 3.508548 3.842236 6.763841 2.718925 2.042840 46 H 4.192887 4.641535 5.472457 2.618267 5.172030 47 H 3.446306 4.380848 6.575077 3.937232 5.952810 48 H 4.600442 3.460113 4.884118 3.358372 5.253162 6 7 8 9 10 6 N 0.000000 7 N 2.260485 0.000000 8 N 4.415074 6.402578 0.000000 9 N 9.101899 11.178587 7.626595 0.000000 10 C 1.320830 1.357137 5.707390 9.862175 0.000000 11 C 2.201271 1.321563 5.637609 11.265304 2.085791 12 C 2.431434 3.599577 3.350435 9.996033 3.470081 13 C 3.296613 4.404485 2.954703 9.981885 4.286207 14 C 4.605957 5.887088 2.475635 10.043239 5.721886 15 C 5.735155 6.919164 3.178473 10.374495 6.774726 16 C 4.704319 6.420089 1.304433 8.887736 5.974690 17 C 6.019557 8.031571 2.305073 7.756855 7.336057 18 C 5.215131 7.340987 1.377568 6.858347 6.519939 19 C 8.173898 10.311525 6.483139 1.162435 9.021550 20 C 5.585948 7.823476 2.461447 5.389775 6.806332 21 C 6.498643 8.751459 3.729323 4.832595 7.675225 22 C 7.212054 9.460997 4.874322 3.512063 8.278162 23 C 7.125748 9.331425 5.086462 2.591227 8.095466 24 C 6.301171 8.464105 4.250345 3.505215 7.272143 25 C 5.478368 7.671103 2.870227 4.828449 6.586343 26 C 4.024044 4.359659 4.413270 11.314758 4.650213 27 C 4.395474 4.461431 5.170714 11.480108 4.769285 28 C 5.480227 5.036343 6.520844 12.793012 5.616115 29 C 6.173043 5.497522 7.195866 13.883821 6.292396 30 C 5.915274 5.411072 6.676695 13.757113 6.202217 31 C 4.909521 4.862050 5.350838 12.538849 5.430827 32 H 2.100368 2.150308 6.327807 9.553874 1.081922 33 H 3.230095 2.149040 6.132724 12.214902 3.145912 34 H 3.251052 5.026548 1.889989 8.140142 4.387864 35 H 5.082383 6.122850 3.319293 10.937240 6.137833 36 H 6.891374 8.925153 3.349025 7.714254 8.192834 37 H 6.876843 9.085325 4.068955 5.638116 8.079561 38 H 8.044682 10.274307 5.832323 3.497374 9.079260 39 H 6.555237 8.601366 4.891090 3.485501 7.402289 40 H 5.069121 7.153813 2.525419 5.641307 6.153011 41 H 4.184905 4.527187 4.913684 10.671625 4.570989 42 H 7.120437 6.222993 8.269666 14.885099 7.117330 43 H 6.712791 6.085041 7.438532 14.670680 6.973249 44 H 3.258161 3.957843 4.065066 10.927445 4.116634 45 H 2.517420 4.186249 2.738219 9.169344 3.747752 46 H 5.634391 6.948234 2.996877 9.650984 6.657494 47 H 6.633823 7.909709 3.481881 10.567090 7.736074 48 H 6.080956 6.927901 4.182969 11.334125 6.977650 11 12 13 14 15 11 C 0.000000 12 C 2.520998 0.000000 13 C 3.373545 1.552092 0.000000 14 C 4.783069 2.540499 1.563047 0.000000 15 C 5.876197 3.913189 2.558948 1.532902 0.000000 16 C 5.439714 2.962766 2.516688 1.503297 2.479344 17 C 7.205848 4.782606 4.810217 3.912339 4.667370 18 C 6.649017 4.365615 4.256250 3.667757 4.349120 19 C 10.310225 8.922643 8.902270 8.914781 9.276135 20 C 7.349612 5.335524 5.264114 4.930130 5.485489 21 C 8.339860 6.378441 6.509243 6.140417 6.773136 22 C 9.209211 7.452237 7.573141 7.338659 7.892160 23 C 9.199338 7.637171 7.604446 7.538237 7.945393 24 C 8.311360 6.792891 6.573543 6.596197 6.887617 25 C 7.343711 5.599239 5.320159 5.234844 5.575604 26 C 3.292494 2.514370 1.523271 2.534301 2.994215 27 C 3.708539 3.580802 2.532364 3.620691 3.663605 28 C 4.370746 4.720987 3.806481 4.767669 4.656301 29 C 4.679394 5.081113 4.350351 5.122019 5.093883 30 C 4.350882 4.393354 3.847848 4.419400 4.632756 31 C 3.661226 3.109482 2.561546 3.122100 3.611141 32 H 3.130808 4.456908 5.212627 6.626717 7.626667 33 H 1.081190 2.855848 3.575852 4.854826 5.894143 34 H 4.385100 2.656427 1.919845 2.467020 3.061827 35 H 4.898537 2.734853 2.167257 1.093649 2.154572 36 H 8.128581 5.743101 5.870557 4.948692 5.665499 37 H 8.592103 6.537280 6.803451 6.304984 7.045793 38 H 10.048290 8.314473 8.535400 8.268920 8.869412 39 H 8.553673 7.247644 6.914154 7.073433 7.233156 40 H 6.793690 5.113109 4.603865 4.612840 4.806853 41 H 3.998543 3.821131 2.724321 3.861548 3.817103 42 H 5.511760 6.129013 5.434195 6.172942 6.058219 43 H 5.000987 5.074997 4.697254 5.094137 5.344865 44 H 2.722414 1.091214 2.188443 2.810553 4.221332 45 H 3.300872 1.091417 2.176272 2.730811 4.174141 46 H 6.056908 4.217523 2.780333 2.167900 1.092511 47 H 6.829358 4.706305 3.510455 2.170574 1.092965 48 H 5.856864 4.236469 2.827224 2.173377 1.092753 16 17 18 19 20 16 C 0.000000 17 C 2.430669 0.000000 18 C 2.227837 1.370989 0.000000 19 C 7.735942 6.606678 5.695985 0.000000 20 C 3.595012 2.534074 1.468679 4.227380 0.000000 21 C 4.718133 3.025914 2.500782 3.715885 1.402272 22 C 5.974595 4.403106 3.771862 2.450966 2.423311 23 C 6.323416 5.202779 4.267167 1.428824 2.798556 24 C 5.543066 4.941236 3.762468 2.451405 2.423627 25 C 4.160261 3.761433 2.485387 3.716898 1.401647 26 C 3.859162 6.239783 5.742858 10.264856 6.745217 27 C 4.867057 7.227981 6.538544 10.496800 7.349870 28 C 6.121784 8.521437 7.891977 11.831333 8.730252 29 C 6.573015 8.983981 8.540709 12.882058 9.529742 30 C 5.868304 8.215701 7.954057 12.703142 9.078860 31 C 4.526548 6.853737 6.601380 11.463272 7.750419 32 H 6.760254 7.934923 7.030680 8.808497 7.104972 33 H 5.717013 7.619332 7.197494 11.229822 8.047580 34 H 2.415041 4.160385 3.141984 7.080668 3.753756 35 H 2.119646 4.263775 4.330323 9.794778 5.698420 36 H 3.489487 1.080619 2.214927 6.602578 2.938626 37 H 4.822748 2.738221 2.727142 4.581698 2.162344 38 H 6.861530 5.066434 4.645838 2.673505 3.406718 39 H 6.186183 5.880495 4.632226 2.674570 3.407124 40 H 3.783823 4.032548 2.686426 4.591354 2.151792 41 H 4.883666 7.122371 6.258062 9.731751 6.882865 42 H 7.637547 10.051079 9.617626 13.899705 10.600542 43 H 6.514333 8.778772 8.657770 13.598280 9.857190 44 H 3.377016 5.137472 4.991105 9.837701 6.101321 45 H 2.550304 3.919956 3.515143 8.080988 4.448391 46 H 2.763513 4.788793 4.189515 8.590407 5.092487 47 H 2.690020 4.478169 4.402718 9.458873 5.596423 48 H 3.434390 5.702170 5.404319 10.252229 6.531336 21 22 23 24 25 21 C 0.000000 22 C 1.384639 0.000000 23 C 2.410198 1.401875 0.000000 24 C 2.789262 2.427191 1.400983 0.000000 25 C 2.414713 2.789126 2.410192 1.385661 0.000000 26 C 8.017189 9.055455 9.007062 7.899346 6.691546 27 C 8.681408 9.586160 9.337735 8.116047 7.034203 28 C 10.064598 10.969385 10.696737 9.453594 8.396560 29 C 10.827237 11.831437 11.685262 10.497297 9.359243 30 C 10.310588 11.414687 11.431599 10.338605 9.111627 31 C 8.956675 10.084812 10.163212 9.122483 7.863497 32 H 7.881927 8.315327 8.026579 7.258036 6.766375 33 H 9.064903 10.019896 10.068417 9.163852 8.115376 34 H 5.086534 5.981169 5.826653 4.709184 3.513763 35 H 6.796646 8.065975 8.395562 7.541383 6.167669 36 H 2.929446 4.249212 5.270957 5.284720 4.288491 37 H 1.085076 2.132940 3.388585 3.874106 3.402970 38 H 2.146816 1.084608 2.158643 3.409495 3.873704 39 H 3.873983 3.409747 2.157906 1.084731 2.147996 40 H 3.396650 3.873376 3.393799 2.142635 1.084277 41 H 8.232636 9.022932 8.642980 7.368619 6.387755 42 H 11.904823 12.897927 12.722901 11.514492 10.398487 43 H 11.042207 12.198344 12.298351 11.251518 9.992106 44 H 7.064005 8.215997 8.523616 7.748363 6.517955 45 H 5.389398 6.483894 6.776430 6.057485 4.871977 46 H 6.446596 7.437922 7.322057 6.168936 4.935965 47 H 6.790102 7.951182 8.112442 7.151803 5.836949 48 H 7.834303 8.940031 8.943973 7.834486 6.550481 26 27 28 29 30 26 C 0.000000 27 C 1.395049 0.000000 28 C 2.408431 1.386004 0.000000 29 C 2.827198 2.429394 1.385664 0.000000 30 C 2.444251 2.786338 2.381972 1.390856 0.000000 31 C 1.396062 2.380455 2.723223 2.395757 1.385012 32 H 5.621609 5.602878 6.422375 7.188555 7.204038 33 H 3.133403 3.646210 4.053696 4.051567 3.585469 34 H 3.192930 3.611284 4.995811 5.876247 5.630936 35 H 2.763041 4.041887 4.999112 5.055201 4.100894 36 H 7.295027 8.304712 9.593170 10.025705 9.213255 37 H 8.322524 9.128126 10.498098 11.146848 10.505589 38 H 10.033920 10.610349 11.995518 12.827845 12.364812 39 H 8.121086 8.152408 9.435618 10.571961 10.555484 40 H 5.872820 6.098298 7.438473 8.450751 8.295540 41 H 2.146972 1.082854 2.148073 3.405035 3.869106 42 H 3.911128 3.405910 2.148273 1.084125 2.164109 43 H 3.411605 3.870232 3.379829 2.164148 1.084422 44 H 2.741136 3.989000 4.927202 4.984382 4.050981 45 H 3.459813 4.485297 5.710096 6.134592 5.431547 46 H 3.318172 3.650723 4.731888 5.436015 5.217334 47 H 4.004313 4.725987 5.638786 5.958732 5.402390 48 H 2.663326 3.192140 3.928386 4.234107 3.843128 31 32 33 34 35 31 C 0.000000 32 H 6.470069 0.000000 33 H 3.089257 4.162109 0.000000 34 H 4.429644 5.021176 4.958584 0.000000 35 H 2.828986 7.117169 4.765761 3.471000 0.000000 36 H 7.853288 8.741949 8.547439 5.203140 5.207715 37 H 9.128359 8.353756 9.250887 5.616630 6.808211 38 H 11.019044 9.074004 10.862261 7.005909 8.933511 39 H 9.416924 7.297346 9.431820 4.998839 8.080706 40 H 7.106828 6.401240 7.526633 2.726642 5.628804 41 H 3.369042 5.261075 4.207360 3.174019 4.522762 42 H 3.389620 7.969086 4.818966 6.930677 6.062193 43 H 2.135807 7.995333 4.095855 6.551394 4.572394 44 H 2.807202 5.153823 2.682545 3.637149 2.557469 45 H 4.104831 4.596881 3.789206 2.548919 3.022486 46 H 4.241702 7.402191 6.229390 2.640074 3.062355 47 H 4.423336 8.585162 6.815113 3.869002 2.514060 48 H 3.059805 7.873188 5.714272 3.738808 2.475475 36 37 38 39 40 36 H 0.000000 37 H 2.309520 0.000000 38 H 4.709276 2.457214 0.000000 39 H 6.298754 4.958797 4.304990 0.000000 40 H 4.760656 4.299679 4.957966 2.472646 0.000000 41 H 8.199360 8.790502 10.069217 7.302789 5.405958 42 H 11.088932 12.230175 13.899521 11.547653 9.469874 43 H 9.727561 11.153832 13.116996 11.520680 9.217991 44 H 6.031387 7.080702 9.023808 8.261260 6.077943 45 H 4.828009 5.498746 7.304188 6.627125 4.562153 46 H 5.798330 6.876966 8.461764 6.399881 4.060368 47 H 5.366588 6.968678 8.878328 7.574919 5.183295 48 H 6.697644 8.109612 9.928076 8.103230 5.715297 41 42 43 44 45 41 H 0.000000 42 H 4.290490 0.000000 43 H 4.953077 2.522048 0.000000 44 H 4.474511 5.984168 4.530283 0.000000 45 H 4.560581 7.193500 6.083494 1.772629 0.000000 46 H 3.491748 6.391461 6.051909 4.760780 4.401747 47 H 4.895445 6.873106 5.981243 4.905266 4.820785 48 H 3.557248 5.131175 4.538732 4.412084 4.735192 46 47 48 46 H 0.000000 47 H 1.775662 0.000000 48 H 1.775085 1.771226 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301464 0.0728628 0.0657588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8408940841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.003997 -0.000179 -0.000485 Rot= 1.000000 -0.000006 0.000014 -0.000117 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2940 2800. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1483. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75178787 A.U. after 8 cycles NFock= 8 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 0.000046398 0.000077716 0.000084648 2 9 0.000035479 0.000139126 -0.000016405 3 9 0.000072122 -0.000029630 -0.000035802 4 8 0.000171291 0.000100708 -0.000045214 5 7 0.000194803 0.000027627 0.000034765 6 7 0.000002320 -0.000086628 -0.000000535 7 7 0.000126131 0.000037445 -0.000101236 8 7 -0.000093288 -0.000190940 0.000201708 9 7 -0.000090955 0.000123955 0.000407451 10 6 -0.000113500 0.000062727 0.000037464 11 6 -0.000052907 0.000125874 -0.000015476 12 6 -0.000084688 0.000145607 0.000041269 13 6 0.000084976 -0.000076449 -0.000071428 14 6 -0.000182695 -0.000111365 0.000086756 15 6 -0.000065045 -0.000026194 -0.000035522 16 6 -0.000216273 -0.000092366 0.000005775 17 6 -0.000058519 -0.000069213 0.000003718 18 6 -0.000062619 0.000080118 -0.000050088 19 6 0.000257398 -0.000286143 -0.000842116 20 6 -0.000065138 0.000025524 -0.000001527 21 6 -0.000080446 0.000018236 0.000146196 22 6 -0.000110439 0.000064035 0.000028112 23 6 -0.000192041 0.000155794 0.000383708 24 6 0.000161999 -0.000048362 -0.000087408 25 6 0.000114540 -0.000066111 -0.000024740 26 6 -0.000037675 0.000115485 -0.000028809 27 6 0.000009755 0.000032452 0.000027764 28 6 -0.000014137 0.000009087 -0.000015625 29 6 -0.000056256 0.000031323 0.000044713 30 6 -0.000022066 0.000030941 0.000002472 31 6 0.000033894 -0.000163753 -0.000069220 32 1 -0.000009076 -0.000016368 -0.000001845 33 1 0.000015043 0.000013096 0.000036488 34 1 0.000287430 -0.000005292 -0.000041598 35 1 0.000041209 -0.000165688 0.000068571 36 1 -0.000027706 -0.000008035 -0.000001005 37 1 0.000017636 -0.000031227 0.000014047 38 1 -0.000043476 0.000016686 0.000000921 39 1 0.000010566 -0.000002841 -0.000037656 40 1 0.000025631 -0.000028681 0.000027101 41 1 -0.000007952 -0.000018525 -0.000011002 42 1 0.000000313 0.000004638 -0.000014207 43 1 0.000009371 0.000000024 -0.000001911 44 1 0.000000346 0.000019189 -0.000003645 45 1 -0.000028361 0.000072023 -0.000097936 46 1 -0.000019084 -0.000031440 -0.000023251 47 1 0.000026710 0.000040671 -0.000000022 48 1 -0.000011023 -0.000014855 -0.000008418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842116 RMS 0.000118891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871451 RMS 0.000142082 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 8.26D-06 DEPred=-1.03D-07 R=-8.00D+01 Trust test=-8.00D+01 RLast= 2.04D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00328 0.00580 0.00746 0.00789 Eigenvalues --- 0.01052 0.01176 0.01266 0.01470 0.01590 Eigenvalues --- 0.01712 0.01786 0.01801 0.02004 0.02070 Eigenvalues --- 0.02080 0.02140 0.02146 0.02150 0.02172 Eigenvalues --- 0.02182 0.02184 0.02197 0.02212 0.02219 Eigenvalues --- 0.02235 0.02239 0.02239 0.02253 0.02260 Eigenvalues --- 0.02266 0.02270 0.02344 0.02453 0.02470 Eigenvalues --- 0.02521 0.02793 0.04178 0.04447 0.04977 Eigenvalues --- 0.05260 0.05426 0.05559 0.05627 0.05893 Eigenvalues --- 0.06712 0.06862 0.07800 0.09555 0.12699 Eigenvalues --- 0.15278 0.15809 0.15995 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16012 0.16075 0.16269 0.16757 Eigenvalues --- 0.18078 0.18661 0.20691 0.21237 0.22025 Eigenvalues --- 0.22223 0.22440 0.23019 0.23450 0.23538 Eigenvalues --- 0.23826 0.24322 0.24504 0.24831 0.24991 Eigenvalues --- 0.24999 0.24999 0.25116 0.25311 0.25740 Eigenvalues --- 0.26387 0.27437 0.29060 0.29180 0.29464 Eigenvalues --- 0.30286 0.31132 0.33519 0.34382 0.34469 Eigenvalues --- 0.34532 0.34565 0.34606 0.34743 0.35309 Eigenvalues --- 0.35373 0.35419 0.35453 0.35481 0.35500 Eigenvalues --- 0.35644 0.35798 0.35859 0.35906 0.35975 Eigenvalues --- 0.36208 0.38552 0.41051 0.41705 0.42459 Eigenvalues --- 0.42959 0.43163 0.44587 0.45540 0.46620 Eigenvalues --- 0.46732 0.46855 0.47032 0.47117 0.47597 Eigenvalues --- 0.47741 0.48115 0.48538 0.49707 0.52227 Eigenvalues --- 0.52456 0.53785 0.54459 0.56561 0.59587 Eigenvalues --- 0.63449 0.64567 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.99731115D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43027 0.69690 0.01566 2.97954 -1.03271 RFO-DIIS coefs: -0.72039 -0.47709 -0.89219 Iteration 1 RMS(Cart)= 0.00398543 RMS(Int)= 0.00001384 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27755 0.00007 0.00004 -0.00010 -0.00006 3.27750 R2 3.23735 -0.00008 -0.00004 -0.00001 -0.00005 3.23730 R3 2.55594 0.00000 -0.00008 0.00001 -0.00007 2.55587 R4 2.53801 0.00009 0.00018 -0.00013 0.00006 2.53806 R5 2.65028 0.00030 0.00043 -0.00047 -0.00004 2.65025 R6 1.84802 -0.00009 -0.00004 0.00019 0.00015 1.84817 R7 2.54853 -0.00005 -0.00005 0.00001 -0.00004 2.54849 R8 2.54039 0.00013 -0.00005 0.00003 -0.00001 2.54037 R9 2.73000 0.00022 0.00013 0.00000 0.00013 2.73013 R10 2.49601 0.00002 -0.00002 0.00002 -0.00000 2.49600 R11 2.56462 0.00004 0.00002 0.00004 0.00006 2.56468 R12 2.49739 0.00004 0.00002 0.00001 0.00003 2.49742 R13 2.46502 0.00010 -0.00011 0.00023 0.00013 2.46515 R14 2.60323 0.00004 -0.00008 0.00015 0.00007 2.60330 R15 2.19668 0.00013 0.00002 0.00003 0.00005 2.19673 R16 2.04454 -0.00001 -0.00003 0.00003 -0.00000 2.04454 R17 2.04315 -0.00003 0.00000 -0.00004 -0.00004 2.04312 R18 2.93303 0.00027 -0.00012 0.00024 0.00012 2.93314 R19 2.06210 0.00001 0.00002 -0.00007 -0.00005 2.06205 R20 2.06248 -0.00011 0.00005 -0.00014 -0.00010 2.06238 R21 2.95373 0.00086 -0.00026 0.00048 0.00022 2.95395 R22 2.87857 0.00016 0.00004 -0.00006 -0.00002 2.87854 R23 2.89676 0.00007 0.00008 -0.00010 -0.00003 2.89674 R24 2.84082 0.00036 -0.00044 0.00067 0.00023 2.84105 R25 2.06670 -0.00014 -0.00000 -0.00013 -0.00014 2.06656 R26 2.06455 -0.00000 0.00000 0.00002 0.00002 2.06456 R27 2.06540 -0.00004 0.00004 -0.00011 -0.00007 2.06534 R28 2.06500 0.00000 -0.00007 0.00012 0.00005 2.06505 R29 2.59079 -0.00002 0.00010 -0.00013 -0.00004 2.59075 R30 2.04207 0.00001 -0.00002 0.00005 0.00003 2.04210 R31 2.77540 0.00004 0.00001 -0.00000 0.00001 2.77541 R32 2.70009 -0.00009 0.00003 -0.00017 -0.00013 2.69995 R33 2.64991 0.00013 -0.00006 0.00019 0.00013 2.65004 R34 2.64873 0.00018 -0.00009 0.00029 0.00020 2.64893 R35 2.61659 -0.00003 0.00010 -0.00016 -0.00006 2.61653 R36 2.05050 -0.00002 -0.00001 -0.00001 -0.00003 2.05047 R37 2.64916 0.00018 -0.00009 0.00027 0.00018 2.64934 R38 2.04961 0.00001 -0.00003 0.00004 0.00001 2.04962 R39 2.64748 0.00005 -0.00004 0.00013 0.00009 2.64756 R40 2.61852 -0.00007 0.00008 -0.00014 -0.00007 2.61845 R41 2.04984 0.00002 -0.00004 0.00007 0.00003 2.04988 R42 2.04899 -0.00002 -0.00000 0.00000 -0.00000 2.04898 R43 2.63626 0.00004 0.00002 -0.00001 0.00002 2.63628 R44 2.63818 0.00002 -0.00001 0.00002 0.00001 2.63819 R45 2.61917 0.00004 -0.00007 0.00010 0.00003 2.61919 R46 2.04630 0.00000 -0.00002 0.00005 0.00003 2.04633 R47 2.61852 0.00003 -0.00004 0.00009 0.00005 2.61857 R48 2.62834 -0.00004 0.00000 -0.00003 -0.00002 2.62831 R49 2.04870 0.00001 -0.00001 0.00003 0.00002 2.04872 R50 2.61729 -0.00001 0.00004 -0.00003 0.00001 2.61730 R51 2.04926 -0.00001 -0.00001 -0.00000 -0.00001 2.04925 A1 1.56493 0.00013 -0.00032 0.00047 0.00016 1.56509 A2 1.85250 0.00048 0.00125 -0.00210 -0.00085 1.85164 A3 1.91385 0.00001 0.00023 -0.00013 0.00010 1.91394 A4 2.11160 -0.00003 -0.00018 0.00016 -0.00002 2.11158 A5 2.25707 0.00002 -0.00005 -0.00001 -0.00006 2.25701 A6 1.78817 -0.00003 -0.00040 0.00029 -0.00010 1.78807 A7 1.78491 -0.00007 -0.00033 0.00024 -0.00008 1.78482 A8 1.96009 0.00004 -0.00023 0.00025 0.00002 1.96011 A9 2.00967 0.00009 0.00044 -0.00034 0.00010 2.00977 A10 2.12183 -0.00006 -0.00021 0.00012 -0.00009 2.12174 A11 2.15165 -0.00003 -0.00022 0.00022 -0.00001 2.15165 A12 1.92818 0.00001 0.00006 -0.00006 -0.00001 1.92817 A13 2.14578 0.00000 0.00011 -0.00016 -0.00008 2.14571 A14 2.20916 -0.00001 -0.00011 0.00022 0.00009 2.20925 A15 1.96539 0.00013 0.00015 -0.00020 -0.00005 1.96533 A16 1.89946 -0.00007 -0.00022 0.00036 0.00014 1.89960 A17 1.85856 -0.00002 -0.00007 0.00019 0.00012 1.85868 A18 1.92962 -0.00001 0.00010 -0.00004 0.00005 1.92967 A19 1.91272 -0.00003 -0.00005 -0.00003 -0.00008 1.91264 A20 1.89566 -0.00000 0.00007 -0.00026 -0.00019 1.89547 A21 1.91685 -0.00004 -0.00029 0.00049 0.00018 1.91703 A22 1.92548 0.00030 -0.00026 0.00015 -0.00013 1.92535 A23 1.87299 -0.00015 0.00047 -0.00073 -0.00025 1.87274 A24 1.90729 0.00005 -0.00035 0.00051 0.00015 1.90744 A25 1.91435 -0.00005 0.00006 -0.00027 -0.00020 1.91415 A26 1.92670 -0.00012 0.00041 -0.00017 0.00024 1.92694 A27 1.94583 -0.00017 0.00047 -0.00074 -0.00030 1.94552 A28 1.92516 0.00079 -0.00097 0.00097 -0.00000 1.92516 A29 1.88537 -0.00021 0.00031 -0.00002 0.00030 1.88566 A30 1.91091 -0.00034 -0.00015 0.00049 0.00030 1.91120 A31 1.90390 0.00014 0.00029 -0.00043 -0.00014 1.90376 A32 1.89162 -0.00021 0.00013 -0.00029 -0.00015 1.89148 A33 1.92331 0.00007 0.00028 -0.00028 -0.00001 1.92330 A34 1.92653 -0.00005 -0.00011 0.00005 -0.00006 1.92647 A35 1.93063 0.00002 0.00001 0.00001 0.00000 1.93064 A36 1.89680 -0.00001 -0.00012 0.00015 0.00005 1.89684 A37 1.89616 -0.00003 0.00005 0.00003 0.00006 1.89622 A38 1.88954 -0.00000 -0.00007 0.00004 -0.00004 1.88951 A39 1.98237 -0.00015 0.00042 -0.00052 -0.00014 1.98223 A40 2.14424 -0.00034 -0.00001 0.00020 0.00012 2.14436 A41 2.15630 0.00049 -0.00021 0.00031 0.00003 2.15633 A42 1.92769 -0.00007 0.00022 -0.00031 -0.00010 1.92759 A43 2.10643 0.00001 -0.00014 0.00016 0.00002 2.10645 A44 2.24881 0.00005 -0.00006 0.00015 0.00009 2.24890 A45 1.98959 0.00005 -0.00004 0.00010 0.00006 1.98965 A46 2.08893 -0.00004 -0.00005 0.00006 0.00001 2.08894 A47 2.20460 -0.00001 0.00008 -0.00016 -0.00007 2.20453 A48 2.11443 0.00003 0.00012 -0.00023 -0.00012 2.11431 A49 2.09354 -0.00006 -0.00005 0.00005 0.00000 2.09354 A50 2.07522 0.00003 -0.00006 0.00018 0.00011 2.07533 A51 2.10849 -0.00006 0.00002 -0.00011 -0.00009 2.10840 A52 2.09835 0.00006 -0.00003 0.00014 0.00011 2.09846 A53 2.07619 0.00000 0.00002 -0.00003 -0.00002 2.07617 A54 2.09008 -0.00002 0.00003 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A73 2.07627 0.00003 -0.00000 0.00006 0.00005 2.07632 A74 2.13713 -0.00003 0.00009 -0.00013 -0.00004 2.13709 A75 2.06233 0.00001 -0.00008 0.00012 0.00004 2.06237 A76 2.10112 -0.00000 0.00011 -0.00010 0.00001 2.10113 A77 2.11974 -0.00000 -0.00002 -0.00003 -0.00005 2.11969 A78 2.08261 0.00001 0.00004 -0.00007 -0.00003 2.08258 A79 2.11939 -0.00001 -0.00005 0.00001 -0.00004 2.11935 A80 2.08118 0.00000 0.00001 0.00006 0.00007 2.08125 A81 2.08245 0.00007 0.00002 -0.00006 -0.00004 2.08240 A82 2.05370 -0.00011 -0.00002 0.00002 0.00000 2.05370 A83 2.14704 0.00004 0.00000 0.00004 0.00004 2.14708 A84 3.15117 -0.00087 -0.00857 -0.00200 -0.01057 3.14060 A85 3.14515 -0.00022 -0.00376 0.00137 -0.00239 3.14276 D1 0.00237 -0.00004 -0.00166 0.00106 -0.00061 0.00176 D2 3.11933 -0.00012 -0.00034 0.00027 -0.00009 3.11925 D3 0.00576 0.00003 0.00117 -0.00029 0.00087 0.00663 D4 -3.11355 0.00003 0.00053 -0.00031 0.00023 -3.11332 D5 1.27445 0.00008 0.00092 -0.00003 0.00090 1.27535 D6 -0.82900 -0.00015 0.00174 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0.00342 D25 3.13352 -0.00003 -0.00073 0.00059 -0.00015 3.13338 D26 -0.00987 0.00004 0.00167 -0.00152 0.00016 -0.00971 D27 -3.12664 0.00013 0.00039 -0.00072 -0.00036 -3.12700 D28 0.01461 -0.00001 -0.00076 0.00130 0.00054 0.01515 D29 -3.13884 -0.00005 -0.00093 0.00127 0.00034 -3.13851 D30 0.92619 -0.00019 0.00032 -0.00056 -0.00024 0.92595 D31 3.04060 0.00019 -0.00045 0.00025 -0.00019 3.04042 D32 -1.12823 0.00005 -0.00012 0.00019 0.00008 -1.12815 D33 3.05513 -0.00019 0.00023 -0.00027 -0.00005 3.05508 D34 -1.11364 0.00019 -0.00054 0.00054 -0.00000 -1.11364 D35 1.00071 0.00004 -0.00021 0.00048 0.00026 1.00098 D36 -1.13905 -0.00022 0.00035 -0.00064 -0.00030 -1.13935 D37 0.97537 0.00016 -0.00043 0.00017 -0.00025 0.97512 D38 3.08972 0.00001 -0.00009 0.00011 0.00001 3.08974 D39 -1.05491 0.00005 0.00072 0.00018 0.00089 -1.05402 D40 1.07202 0.00005 0.00007 0.00097 0.00106 1.07308 D41 3.13662 0.00012 -0.00011 0.00116 0.00106 3.13768 D42 3.11910 -0.00012 0.00151 -0.00085 0.00065 3.11975 D43 -1.03715 -0.00013 0.00087 -0.00006 0.00082 -1.03633 D44 1.02745 -0.00005 0.00069 0.00014 0.00082 1.02827 D45 1.01227 -0.00002 0.00140 -0.00073 0.00065 1.01292 D46 3.13920 -0.00002 0.00075 0.00006 0.00082 3.14002 D47 -1.07938 0.00005 0.00057 0.00025 0.00082 -1.07856 D48 -0.01605 0.00017 0.00247 0.00063 0.00311 -0.01293 D49 -3.14133 0.00018 0.00323 0.00013 0.00336 -3.13798 D50 2.06553 0.00001 0.00242 0.00065 0.00308 2.06860 D51 -1.05976 0.00002 0.00318 0.00015 0.00332 -1.05644 D52 -2.11505 -0.00004 0.00229 0.00099 0.00329 -2.11176 D53 1.04285 -0.00003 0.00304 0.00050 0.00353 1.04638 D54 1.00460 0.00032 -0.00058 0.00077 0.00019 1.00479 D55 3.09982 0.00032 -0.00060 0.00081 0.00020 3.10003 D56 -1.09247 0.00030 -0.00078 0.00090 0.00012 -1.09235 D57 -1.13056 -0.00033 0.00049 -0.00031 0.00019 -1.13037 D58 0.96466 -0.00034 0.00047 -0.00026 0.00021 0.96487 D59 3.05556 -0.00036 0.00029 -0.00017 0.00012 3.05568 D60 3.08527 0.00004 0.00027 0.00000 0.00028 3.08555 D61 -1.10269 0.00004 0.00025 0.00005 0.00029 -1.10240 D62 0.98820 0.00002 0.00008 0.00014 0.00021 0.98841 D63 2.38347 -0.00006 0.00055 0.00048 0.00102 2.38449 D64 -0.78521 -0.00015 0.00200 -0.00040 0.00159 -0.78362 D65 -1.75226 0.00003 0.00031 0.00052 0.00084 -1.75143 D66 1.36224 -0.00007 0.00176 -0.00036 0.00141 1.36365 D67 0.32271 -0.00013 0.00063 0.00012 0.00075 0.32346 D68 -2.84597 -0.00023 0.00208 -0.00076 0.00132 -2.84465 D69 -0.01254 -0.00001 -0.00050 -0.00048 -0.00098 -0.01352 D70 -3.14135 0.00003 -0.00032 -0.00044 -0.00076 3.14107 D71 3.10444 -0.00002 0.00019 -0.00046 -0.00027 3.10417 D72 -0.02437 0.00002 0.00037 -0.00043 -0.00005 -0.02443 D73 2.86400 0.00003 0.00042 -0.00045 -0.00003 2.86397 D74 -0.27766 0.00001 0.00037 -0.00027 0.00010 -0.27756 D75 -0.29103 -0.00001 0.00022 -0.00049 -0.00026 -0.29129 D76 2.85049 -0.00003 0.00018 -0.00031 -0.00013 2.85036 D77 3.13165 -0.00002 -0.00004 0.00022 0.00017 3.13183 D78 -0.02916 -0.00000 0.00001 0.00023 0.00024 -0.02891 D79 -0.00986 0.00000 0.00000 0.00004 0.00004 -0.00982 D80 3.11251 0.00001 0.00006 0.00005 0.00011 3.11262 D81 -3.13478 0.00002 0.00008 -0.00027 -0.00019 -3.13498 D82 -0.00192 0.00001 0.00016 -0.00040 -0.00025 -0.00217 D83 0.00674 -0.00000 0.00003 -0.00010 -0.00006 0.00667 D84 3.13960 -0.00001 0.00011 -0.00022 -0.00012 3.13948 D85 0.00635 -0.00000 -0.00006 0.00006 -0.00000 0.00635 D86 3.13813 0.00001 0.00001 0.00005 0.00005 3.13818 D87 -3.11627 -0.00002 -0.00013 0.00005 -0.00007 -3.11634 D88 0.01551 -0.00000 -0.00006 0.00004 -0.00002 0.01549 D89 3.13806 0.00002 0.00011 -0.00006 0.00005 3.13811 D90 0.00039 0.00001 0.00010 -0.00011 -0.00001 0.00038 D91 0.00624 0.00001 0.00004 -0.00004 -0.00000 0.00624 D92 -3.13142 -0.00001 0.00004 -0.00010 -0.00006 -3.13149 D93 -3.14113 -0.00002 -0.00008 0.00000 -0.00008 -3.14121 D94 0.00400 -0.00001 -0.00006 0.00007 0.00001 0.00401 D95 -0.00347 -0.00001 -0.00007 0.00006 -0.00001 -0.00348 D96 -3.14152 0.00001 -0.00006 0.00013 0.00007 -3.14145 D97 -0.00016 0.00000 0.00000 0.00004 0.00005 -0.00011 D98 -3.13298 0.00001 -0.00006 0.00017 0.00010 -3.13288 D99 3.13789 -0.00001 -0.00002 -0.00002 -0.00004 3.13785 D100 0.00506 0.00000 -0.00008 0.00010 0.00002 0.00508 D101 -3.12581 -0.00001 0.00023 -0.00013 0.00009 -3.12572 D102 0.01554 0.00001 0.00046 -0.00006 0.00041 0.01595 D103 0.00036 -0.00001 -0.00048 0.00034 -0.00014 0.00022 D104 -3.14148 0.00001 -0.00024 0.00041 0.00018 -3.14130 D105 -0.01423 0.00007 0.00014 0.00055 0.00068 -0.01355 D106 3.12619 -0.00001 -0.00016 -0.00005 -0.00023 3.12596 D107 -3.14002 0.00008 0.00084 0.00007 0.00092 -3.13910 D108 0.00039 -0.00000 0.00053 -0.00053 0.00001 0.00040 D109 3.14058 0.00001 0.00019 -0.00012 0.00007 3.14065 D110 -0.00072 0.00001 0.00007 0.00010 0.00016 -0.00056 D111 -0.00077 -0.00001 -0.00008 -0.00019 -0.00026 -0.00103 D112 3.14112 -0.00001 -0.00021 0.00003 -0.00016 3.14096 D113 -3.14100 0.00000 0.00020 -0.00015 0.00006 -3.14094 D114 0.00078 -0.00001 -0.00012 0.00012 0.00001 0.00078 D115 0.00030 -0.00000 0.00033 -0.00037 -0.00004 0.00026 D116 -3.14111 -0.00001 0.00000 -0.00010 -0.00009 -3.14120 D117 0.00045 -0.00001 -0.00029 0.00019 -0.00010 0.00035 D118 -3.14030 -0.00002 -0.00041 0.00017 -0.00024 -3.14055 D119 -3.14133 -0.00000 0.00003 -0.00008 -0.00004 -3.14137 D120 0.00111 -0.00001 -0.00010 -0.00009 -0.00019 0.00092 D121 3.13962 -0.00007 -0.00046 -0.00032 -0.00078 3.13884 D122 -0.00081 0.00001 -0.00015 0.00027 0.00011 -0.00070 D123 -0.00279 -0.00006 -0.00033 -0.00031 -0.00064 -0.00343 D124 3.13996 0.00002 -0.00003 0.00028 0.00025 3.14021 Item Value Threshold Converged? Maximum Force 0.000871 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.020720 0.000006 NO RMS Displacement 0.003986 0.000004 NO Predicted change in Energy=-4.701778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980036 7.940033 6.679975 2 9 0 -1.991705 10.827530 2.810102 3 9 0 2.381392 9.366650 -0.036419 4 8 0 1.067311 8.406330 4.471652 5 7 0 1.119179 11.176829 5.103828 6 7 0 2.122560 10.894937 5.959682 7 7 0 2.715775 12.578967 4.573187 8 7 0 -0.496404 7.381666 6.481922 9 7 0 3.788348 4.279549 11.978048 10 6 0 3.053675 11.760727 5.601885 11 6 0 1.489974 12.177165 4.285902 12 6 0 -0.109717 10.417430 5.122471 13 6 0 -0.063155 9.183949 4.181443 14 6 0 -1.365398 8.340342 4.371115 15 6 0 -1.385662 7.122685 3.440178 16 6 0 -1.487651 7.883260 5.798142 17 6 0 -2.193877 7.248274 8.035759 18 6 0 -0.870146 7.023610 7.758603 19 6 0 2.999008 4.746741 11.263910 20 6 0 0.123391 6.443927 8.671774 21 6 0 -0.114344 6.373335 10.052012 22 6 0 0.822369 5.814933 10.905177 23 6 0 2.027432 5.319996 10.387125 24 6 0 2.280356 5.391909 9.010991 25 6 0 1.333854 5.949551 8.166523 26 6 0 0.064170 9.646449 2.735691 27 6 0 1.178476 9.287727 1.976855 28 6 0 1.296405 9.728005 0.667927 29 6 0 0.338271 10.525276 0.062558 30 6 0 -0.778139 10.890227 0.807461 31 6 0 -0.894248 10.450102 2.115544 32 1 0 4.008793 11.806765 6.108031 33 1 0 0.843530 12.579020 3.518079 34 1 0 0.878233 7.959477 5.320810 35 1 0 -2.220790 8.981265 4.139959 36 1 0 -2.743715 7.029799 8.940035 37 1 0 -1.032297 6.773889 10.469480 38 1 0 0.631243 5.767467 11.971760 39 1 0 3.212931 5.008625 8.610900 40 1 0 1.524496 5.998638 7.100268 41 1 0 1.946994 8.664987 2.417520 42 1 0 0.464327 10.850431 -0.963958 43 1 0 -1.560576 11.511709 0.386137 44 1 0 -0.935431 11.076598 4.849734 45 1 0 -0.253941 10.086596 6.152436 46 1 0 -0.506838 6.498142 3.616857 47 1 0 -2.282329 6.523330 3.616969 48 1 0 -1.385459 7.438160 2.393927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928525 0.000000 3 F 8.711493 5.418564 0.000000 4 O 4.634127 4.240346 4.792884 0.000000 5 N 5.455699 3.880824 5.593932 2.842182 0.000000 6 N 5.940266 5.181851 6.193213 3.085603 1.348600 7 N 7.642024 5.323192 5.628433 4.487609 2.190134 8 N 2.553317 5.252825 7.396664 2.745237 4.348852 9 N 9.342362 12.662397 13.122710 8.987788 10.097120 10 C 7.222579 5.841299 6.162308 4.058946 2.081171 11 C 6.608015 4.015171 5.232216 3.798992 1.344308 12 C 4.099030 3.009503 5.824424 2.419397 1.444722 13 C 4.037101 2.881188 4.878479 1.402450 2.494050 14 C 2.845722 3.002521 5.875211 2.435679 3.841309 15 C 3.702212 3.806594 5.595784 2.954448 5.047578 16 C 1.734378 4.225066 7.156259 2.925920 4.257374 17 C 1.713104 6.337148 9.517388 4.967826 5.916595 18 C 2.540649 6.341558 8.764970 4.058287 5.315493 19 C 8.182820 11.547731 12.223848 7.953541 9.100902 20 C 3.979554 7.618977 9.459044 4.731071 6.010174 21 C 4.694397 8.706871 10.815040 6.055559 7.005688 22 C 6.068497 9.928513 11.608780 6.940142 7.905294 23 C 6.758867 10.193021 11.187089 6.740928 7.939814 24 C 6.292717 9.286954 9.882531 5.582456 7.076691 25 C 4.978100 7.971529 8.947746 4.445096 6.062229 26 C 5.266538 2.372154 3.623866 2.357487 3.010512 27 C 6.420969 3.621511 2.346595 2.648251 3.653791 28 C 7.591411 4.075480 1.343086 4.033316 4.669874 29 C 7.841228 3.615128 2.350862 4.945861 5.142835 30 C 6.930975 2.342487 3.607778 4.796011 4.705394 31 C 5.611149 1.352507 4.066280 3.684557 3.675848 32 H 8.007651 6.916735 6.808587 4.784664 3.123318 33 H 6.792455 3.406980 5.031780 4.286107 2.134647 34 H 4.090714 4.771366 5.739297 0.978007 3.233650 35 H 2.848210 2.286853 6.226615 3.354426 4.111562 36 H 2.447906 7.250128 10.597374 6.032015 6.843705 37 H 4.417456 8.718861 11.346788 6.561033 7.266701 38 H 6.764937 10.789814 12.657548 7.962749 8.756014 39 H 7.118599 9.726107 9.719051 5.769008 7.397979 40 H 4.923055 7.354414 7.937889 3.593832 5.564506 41 H 6.555128 4.510439 2.588986 2.249490 3.769732 42 H 8.874895 4.502904 2.595588 5.990248 6.111742 43 H 7.374560 2.555304 4.507654 5.765466 5.435977 44 H 4.167521 2.310378 6.148149 3.359204 2.072688 45 H 3.509647 3.839271 6.765001 2.719197 2.042950 46 H 4.192666 4.647503 5.469610 2.617213 5.171569 47 H 3.446135 4.388808 6.571302 3.936529 5.952819 48 H 4.600517 3.468222 4.880044 3.357138 5.253039 6 7 8 9 10 6 N 0.000000 7 N 2.260582 0.000000 8 N 4.413023 6.401039 0.000000 9 N 9.097193 11.174198 7.628212 0.000000 10 C 1.320828 1.357171 5.705585 9.857140 0.000000 11 C 2.201321 1.321576 5.636045 11.261614 2.085759 12 C 2.431460 3.599633 3.348656 9.993369 3.470063 13 C 3.296508 4.404778 2.954341 9.983699 4.286266 14 C 4.606012 5.887508 2.475826 10.045723 5.722066 15 C 5.734580 6.919285 3.179632 10.380223 6.774372 16 C 4.704244 6.420200 1.304501 8.888989 5.974689 17 C 6.019956 8.031835 2.305129 7.755126 7.336401 18 C 5.213403 7.339461 1.377607 6.858218 6.518288 19 C 8.167209 10.304842 6.482912 1.162462 9.014295 20 C 5.582437 7.820331 2.461494 5.389609 6.802877 21 C 6.495828 8.748541 3.729376 4.829550 7.672286 22 C 7.207971 9.456809 4.874320 3.507917 8.273820 23 C 7.119779 9.325682 5.086339 2.591214 8.089172 24 C 6.294339 8.457984 4.250379 3.509246 7.265113 25 C 5.472571 7.666219 2.870309 4.831270 6.580647 26 C 4.023656 4.359708 4.413358 11.317873 4.649986 27 C 4.397423 4.465029 5.170485 11.485518 4.772100 28 C 5.481508 5.039211 6.520890 12.798995 5.618175 29 C 6.172229 5.496903 7.196333 13.888521 6.291574 30 C 5.912653 5.407399 6.677490 13.759937 6.198957 31 C 4.906771 4.858429 5.351526 12.540789 5.427559 32 H 2.100313 2.150334 6.325986 9.548019 1.081921 33 H 3.230089 2.149082 6.131254 12.211643 3.145885 34 H 3.251682 5.027444 1.889887 8.144289 4.388742 35 H 5.083131 6.123791 3.319189 10.938533 6.138617 36 H 6.892200 8.925730 3.349110 7.711111 8.193574 37 H 6.875640 9.083680 4.069053 5.633482 8.078193 38 H 8.041148 10.270380 5.832285 3.490164 9.075387 39 H 6.547253 8.594205 4.891118 3.492899 7.393944 40 H 5.062841 7.148847 2.525699 5.645619 6.146968 41 H 4.189321 4.534000 4.912888 10.678312 4.576956 42 H 7.119586 6.222284 8.270215 14.890302 7.116435 43 H 6.708972 6.079276 7.439645 14.672679 6.968310 44 H 3.258266 3.957891 4.063164 10.923682 4.116641 45 H 2.517603 4.186305 2.735689 9.165132 3.747819 46 H 5.633326 6.948110 2.998220 9.658172 6.656755 47 H 6.633422 7.909875 3.483421 10.573329 7.735835 48 H 6.080305 6.928000 4.183935 11.340214 6.977212 11 12 13 14 15 11 C 0.000000 12 C 2.521017 0.000000 13 C 3.373791 1.552153 0.000000 14 C 4.783474 2.540780 1.563165 0.000000 15 C 5.876419 3.913245 2.558770 1.532887 0.000000 16 C 5.439737 2.962642 2.516882 1.503421 2.479692 17 C 7.205980 4.782731 4.810672 3.912621 4.667800 18 C 6.647476 4.364110 4.256097 3.667986 4.350214 19 C 10.304416 8.918418 8.900955 8.914742 9.277997 20 C 7.346661 5.332975 5.263610 4.930370 5.487035 21 C 8.337044 6.376136 6.508898 6.140589 6.774521 22 C 9.205350 7.449258 7.572517 7.338799 7.893784 23 C 9.194266 7.633336 7.603366 7.538312 7.947262 24 C 8.306074 6.788881 6.572378 6.596455 6.889792 25 C 7.339398 5.595721 5.319194 5.235165 5.577665 26 C 3.292506 2.514233 1.523259 2.534600 2.994612 27 C 3.711817 3.581978 2.532316 3.619574 3.661082 28 C 4.373283 4.721805 3.806468 4.767013 4.654734 29 C 4.678867 5.080851 4.350347 5.122509 5.094888 30 C 4.347425 4.391996 3.847901 4.421133 4.636232 31 C 3.657556 3.107758 2.561600 3.124208 3.614948 32 H 3.130782 4.456872 5.212645 6.626832 7.626152 33 H 1.081171 2.855735 3.576121 4.855247 5.894655 34 H 4.385676 2.656486 1.919297 2.465939 3.059774 35 H 4.899474 2.735786 2.167530 1.093577 2.154402 36 H 8.128988 5.743499 5.871112 4.948970 5.665807 37 H 8.590336 6.535828 6.803457 6.305139 7.046816 38 H 10.044604 8.311676 8.534845 8.268982 8.870875 39 H 8.547639 7.243224 6.912753 7.073698 7.235515 40 H 6.789407 5.109605 4.602867 4.613387 4.809238 41 H 4.004386 3.823333 2.724233 3.859257 3.811970 42 H 5.511189 6.128754 5.434202 6.173447 6.059287 43 H 4.995684 5.072996 4.697349 5.096638 5.349887 44 H 2.722452 1.091188 2.188516 2.810880 4.221727 45 H 3.300858 1.091366 2.176232 2.730905 4.173956 46 H 6.056912 4.217273 2.780138 2.167886 1.092521 47 H 6.829611 4.706462 3.510306 2.170490 1.092929 48 H 5.857120 4.236569 2.826920 2.173386 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.430821 0.000000 18 C 2.227940 1.370968 0.000000 19 C 7.735792 6.606412 5.695759 0.000000 20 C 3.595121 2.534013 1.468684 4.227148 0.000000 21 C 4.718184 3.025765 2.500764 3.715840 1.402340 22 C 5.974610 4.402927 3.771795 2.451016 2.423281 23 C 6.323361 5.202560 4.267012 1.428753 2.798396 24 C 5.543204 4.941248 3.762525 2.451193 2.423697 25 C 4.160450 3.761471 2.485482 3.716625 1.401751 26 C 3.859480 6.240252 5.742984 10.264060 6.745127 27 C 4.866518 7.227894 6.538477 10.496870 7.349989 28 C 6.121532 8.521507 7.892108 11.831598 8.730561 29 C 6.573520 8.984568 8.541138 12.881820 9.530067 30 C 5.869595 8.216838 7.954719 12.702228 9.079083 31 C 4.527950 6.854902 6.601934 11.462040 7.750431 32 H 6.760238 7.935307 7.029012 8.800381 7.101349 33 H 5.716927 7.619194 7.195922 11.224463 8.044783 34 H 2.414759 4.161083 3.142532 7.080946 3.754415 35 H 2.119594 4.263947 4.330269 9.794292 5.698299 36 H 3.489640 1.080633 2.214968 6.602395 2.938624 37 H 4.822805 2.738121 2.727180 4.581688 2.162461 38 H 6.861476 5.066182 4.645726 2.673807 3.406673 39 H 6.186324 5.880509 4.632289 2.674474 3.407206 40 H 3.784226 4.032745 2.686687 4.591007 2.151978 41 H 4.882262 7.121692 6.257600 9.732318 6.882901 42 H 7.638083 10.051691 9.618130 13.899655 10.600983 43 H 6.516192 8.780357 8.658693 13.597079 9.857481 44 H 3.376660 5.137169 4.989237 9.833035 6.098421 45 H 2.549952 3.919991 3.513028 8.076070 4.445052 46 H 2.763793 4.789102 4.190724 8.592776 5.094342 47 H 2.690434 4.478735 4.404278 9.461738 5.598646 48 H 3.434710 5.702619 5.405288 10.253969 6.532724 21 22 23 24 25 21 C 0.000000 22 C 1.384606 0.000000 23 C 2.410193 1.401969 0.000000 24 C 2.789536 2.427470 1.401030 0.000000 25 C 2.414941 2.789259 2.410076 1.385626 0.000000 26 C 8.017088 9.055157 9.006499 7.898859 6.691269 27 C 8.681776 9.586555 9.337893 8.116071 7.034170 28 C 10.065042 10.969873 10.697091 9.453921 8.396848 29 C 10.827404 11.831486 11.685242 10.497505 9.359631 30 C 10.310415 11.414205 11.431039 10.338462 9.111892 31 C 8.956327 10.084106 10.162344 9.121985 7.863443 32 H 7.878922 8.310713 8.019639 7.250177 6.760151 33 H 9.062026 10.016113 10.063738 9.159209 8.111615 34 H 5.087762 5.982252 5.827097 4.709118 3.513612 35 H 6.796380 8.065646 8.395199 7.541269 6.167657 36 H 2.929339 4.249075 5.270801 5.284790 4.288569 37 H 1.085062 2.132889 3.388588 3.874368 3.403206 38 H 2.146721 1.084612 2.158852 3.409805 3.873842 39 H 3.874274 3.410077 2.158086 1.084747 2.147963 40 H 3.396908 3.873507 3.393659 2.142500 1.084275 41 H 8.233241 9.023741 8.643497 7.368720 6.387532 42 H 11.905076 12.898092 12.723053 11.514905 10.399056 43 H 11.041903 12.197618 12.297596 11.251348 9.992483 44 H 7.061060 8.212391 8.519374 7.744227 6.514396 45 H 5.386510 6.480285 6.771834 6.052610 4.867523 46 H 6.448322 7.439971 7.324417 6.171620 4.938477 47 H 6.792086 7.953549 8.115236 7.154976 5.839900 48 H 7.835550 8.941517 8.945706 7.836509 6.552364 26 27 28 29 30 26 C 0.000000 27 C 1.395059 0.000000 28 C 2.408465 1.386018 0.000000 29 C 2.827209 2.429404 1.385688 0.000000 30 C 2.444287 2.786365 2.382008 1.390842 0.000000 31 C 1.396068 2.380448 2.723229 2.395727 1.385017 32 H 5.621360 5.605610 6.424408 7.187676 7.200750 33 H 3.133609 3.649681 4.056692 4.051393 3.581799 34 H 3.192399 3.610600 4.995186 5.875721 5.630558 35 H 2.763237 4.040785 4.998328 5.055488 4.102550 36 H 7.295544 8.304679 9.593261 10.026296 9.214399 37 H 8.322579 9.128613 10.498576 11.146990 10.505400 38 H 10.033596 10.610835 11.996039 12.827770 12.364085 39 H 8.120479 8.152317 9.435912 10.572192 10.555355 40 H 5.872701 6.098131 7.438765 8.451447 8.296336 41 H 2.146980 1.082871 2.148103 3.405071 3.869151 42 H 3.911151 3.405941 2.148311 1.084135 2.164077 43 H 3.411657 3.870256 3.379843 2.164110 1.084417 44 H 2.741114 3.990250 4.928215 4.984308 4.049623 45 H 3.459634 4.486144 5.710692 6.134311 5.430411 46 H 3.318786 3.648516 4.730738 5.437376 5.220796 47 H 4.004570 4.723244 5.636854 5.959610 5.406081 48 H 2.663601 3.188826 3.926177 4.235188 3.847399 31 32 33 34 35 31 C 0.000000 32 H 6.466861 0.000000 33 H 3.085331 4.162105 0.000000 34 H 4.429292 5.022127 4.958954 0.000000 35 H 2.831157 7.117897 4.766616 3.470216 0.000000 36 H 7.854469 8.742770 8.547502 5.203998 5.207917 37 H 9.128080 8.352525 9.248796 5.618233 6.807926 38 H 11.018130 9.069967 10.858501 7.007214 8.933068 39 H 9.416381 7.287829 9.426651 4.998303 8.080625 40 H 7.107273 6.394577 7.523113 2.725623 5.629091 41 H 3.369047 5.267035 4.212899 3.173183 4.520757 42 H 3.389590 7.968114 4.818762 6.930169 6.062474 43 H 2.135849 7.990307 4.089981 6.551117 4.574955 44 H 2.805349 5.153815 2.682401 3.636996 2.558583 45 H 4.103489 4.596940 3.788991 2.549129 3.023296 46 H 4.245234 7.401240 6.229793 2.637684 3.062215 47 H 4.427255 8.584771 6.815581 3.867136 2.513712 48 H 3.064406 7.872562 5.714941 3.736671 2.475394 36 37 38 39 40 36 H 0.000000 37 H 2.309468 0.000000 38 H 4.709054 2.457051 0.000000 39 H 6.298818 4.959076 4.305385 0.000000 40 H 4.760847 4.299976 4.958102 2.472437 0.000000 41 H 8.198768 8.791273 10.070270 7.302707 5.405188 42 H 11.089537 12.230354 13.899539 11.548135 9.470776 43 H 9.729158 11.153467 13.115909 11.520555 9.219066 44 H 6.031338 7.078435 9.020233 8.256850 6.074688 45 H 4.828426 5.496975 7.300888 6.621861 4.557700 46 H 5.798492 6.878269 8.463660 6.402797 4.063248 47 H 5.366975 6.970097 8.880471 7.578361 5.186578 48 H 6.697995 8.110519 9.929410 8.105466 5.717491 41 42 43 44 45 41 H 0.000000 42 H 4.290554 0.000000 43 H 4.953118 2.521958 0.000000 44 H 4.476595 5.984102 4.528115 0.000000 45 H 4.562311 7.193220 6.081813 1.772446 0.000000 46 H 3.486390 6.392921 6.056712 4.760876 4.401150 47 H 4.890045 6.874068 5.986913 4.905720 4.820769 48 H 3.551183 5.132319 4.544853 4.412680 4.735075 46 47 48 46 H 0.000000 47 H 1.775669 0.000000 48 H 1.775152 1.771192 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302417 0.0728698 0.0657585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8870670589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000713 -0.001473 0.002528 Rot= 1.000000 0.000072 0.000012 -0.000018 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2374. 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 3.77D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75179172 A.U. after 8 cycles NFock= 8 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 -0.000019877 0.000038056 0.000032700 2 9 -0.000046086 0.000055227 -0.000023360 3 9 0.000046981 -0.000020406 -0.000027805 4 8 0.000074771 0.000029363 0.000121416 5 7 0.000099772 -0.000020884 0.000026597 6 7 0.000005266 -0.000038547 -0.000016931 7 7 0.000118674 -0.000002214 -0.000076649 8 7 -0.000137122 -0.000174830 0.000155704 9 7 0.000084132 -0.000006784 0.000021040 10 6 -0.000066880 0.000074890 0.000036204 11 6 -0.000047195 0.000128069 0.000019470 12 6 -0.000047858 0.000107060 0.000059759 13 6 0.000062275 0.000022647 -0.000125194 14 6 -0.000103565 -0.000101233 0.000084440 15 6 -0.000069630 -0.000037211 -0.000026072 16 6 -0.000157014 -0.000081916 0.000048827 17 6 -0.000047197 0.000012645 0.000001932 18 6 -0.000025215 0.000001379 -0.000095959 19 6 -0.000143725 -0.000013311 -0.000024877 20 6 -0.000014721 0.000001565 -0.000022901 21 6 -0.000022176 0.000005324 0.000058830 22 6 -0.000034169 0.000010947 0.000060959 23 6 0.000065821 0.000006353 -0.000032277 24 6 0.000032149 -0.000009903 -0.000031237 25 6 0.000043055 -0.000025561 -0.000035397 26 6 -0.000057658 0.000126292 -0.000064622 27 6 -0.000001785 -0.000001199 -0.000002436 28 6 -0.000014953 0.000014367 -0.000006397 29 6 -0.000033848 0.000014246 0.000025323 30 6 -0.000017140 0.000020798 0.000007760 31 6 0.000069908 -0.000137453 -0.000055854 32 1 -0.000003955 -0.000011714 -0.000006346 33 1 0.000017674 0.000024870 0.000023905 34 1 0.000399084 0.000016840 -0.000044776 35 1 0.000005854 -0.000077095 0.000037989 36 1 -0.000017497 0.000003375 -0.000008037 37 1 0.000013745 -0.000021688 0.000012986 38 1 -0.000015011 0.000002535 0.000000138 39 1 0.000000894 -0.000002016 -0.000017488 40 1 -0.000000893 -0.000011667 0.000024410 41 1 -0.000010026 0.000005078 -0.000015857 42 1 0.000003345 0.000002074 -0.000007808 43 1 0.000004779 0.000001359 0.000001862 44 1 0.000031557 0.000025803 -0.000010213 45 1 -0.000001523 0.000068078 -0.000066781 46 1 -0.000029821 -0.000031659 -0.000033606 47 1 0.000009338 0.000019877 0.000003637 48 1 -0.000002534 -0.000011829 0.000012992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399084 RMS 0.000063490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807215 RMS 0.000130108 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= -3.85D-06 DEPred=-4.70D-06 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.7838D-01 4.3445D-02 Trust test= 8.19D-01 RLast= 1.45D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00330 0.00583 0.00720 0.00809 Eigenvalues --- 0.01022 0.01175 0.01267 0.01513 0.01565 Eigenvalues --- 0.01718 0.01800 0.01823 0.02026 0.02070 Eigenvalues --- 0.02080 0.02138 0.02145 0.02157 0.02174 Eigenvalues --- 0.02183 0.02183 0.02205 0.02212 0.02218 Eigenvalues --- 0.02235 0.02236 0.02241 0.02251 0.02261 Eigenvalues --- 0.02265 0.02270 0.02371 0.02473 0.02507 Eigenvalues --- 0.02726 0.02898 0.04179 0.04468 0.05018 Eigenvalues --- 0.05393 0.05563 0.05623 0.05658 0.05904 Eigenvalues --- 0.06830 0.07374 0.08521 0.09565 0.12722 Eigenvalues --- 0.15687 0.15726 0.15900 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16013 0.16023 0.16248 0.16828 Eigenvalues --- 0.18444 0.18795 0.20308 0.21829 0.22029 Eigenvalues --- 0.22294 0.22716 0.22929 0.23478 0.23584 Eigenvalues --- 0.23850 0.24077 0.24580 0.24875 0.24985 Eigenvalues --- 0.24998 0.25000 0.25098 0.25784 0.25867 Eigenvalues --- 0.26256 0.27453 0.29138 0.29361 0.30173 Eigenvalues --- 0.30418 0.32165 0.33458 0.34413 0.34422 Eigenvalues --- 0.34497 0.34547 0.34584 0.34757 0.35328 Eigenvalues --- 0.35399 0.35419 0.35452 0.35481 0.35495 Eigenvalues --- 0.35644 0.35785 0.35860 0.35909 0.36010 Eigenvalues --- 0.37283 0.38974 0.41131 0.41733 0.42460 Eigenvalues --- 0.42939 0.43163 0.45372 0.45547 0.46577 Eigenvalues --- 0.46735 0.46842 0.47017 0.47088 0.47607 Eigenvalues --- 0.47753 0.48116 0.48404 0.49853 0.52067 Eigenvalues --- 0.52666 0.53739 0.54474 0.56532 0.59652 Eigenvalues --- 0.63414 0.64539 1.26576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.17466086D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61302 0.17412 0.36275 -0.04512 2.92231 RFO-DIIS coefs: -0.97094 -0.70410 -0.50153 -0.85052 Iteration 1 RMS(Cart)= 0.00086323 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27750 0.00006 -0.00008 -0.00002 -0.00009 3.27741 R2 3.23730 -0.00007 0.00004 -0.00007 -0.00003 3.23726 R3 2.55587 0.00004 0.00003 -0.00002 0.00001 2.55587 R4 2.53806 0.00006 0.00002 -0.00004 -0.00002 2.53804 R5 2.65025 0.00037 0.00016 -0.00007 0.00009 2.65034 R6 1.84817 -0.00012 -0.00002 0.00013 0.00011 1.84828 R7 2.54849 -0.00002 -0.00002 -0.00003 -0.00005 2.54843 R8 2.54037 0.00013 -0.00001 0.00005 0.00005 2.54042 R9 2.73013 0.00018 -0.00009 0.00011 0.00002 2.73015 R10 2.49600 0.00003 0.00001 0.00000 0.00001 2.49601 R11 2.56468 0.00000 -0.00005 0.00007 0.00002 2.56470 R12 2.49742 0.00005 -0.00003 0.00001 -0.00003 2.49739 R13 2.46515 0.00003 -0.00009 0.00015 0.00007 2.46522 R14 2.60330 -0.00002 -0.00010 0.00007 -0.00004 2.60326 R15 2.19673 0.00007 -0.00004 0.00006 0.00002 2.19675 R16 2.04454 -0.00001 -0.00001 0.00001 -0.00001 2.04453 R17 2.04312 -0.00002 0.00003 -0.00005 -0.00001 2.04310 R18 2.93314 0.00027 -0.00018 0.00029 0.00011 2.93325 R19 2.06205 -0.00001 0.00006 -0.00010 -0.00003 2.06201 R20 2.06238 -0.00008 0.00011 -0.00013 -0.00002 2.06236 R21 2.95395 0.00078 -0.00033 0.00053 0.00020 2.95416 R22 2.87854 0.00018 0.00003 0.00011 0.00014 2.87868 R23 2.89674 0.00008 0.00006 -0.00002 0.00004 2.89677 R24 2.84105 0.00026 -0.00035 0.00035 0.00000 2.84106 R25 2.06656 -0.00006 0.00010 -0.00014 -0.00003 2.06653 R26 2.06456 -0.00001 -0.00001 0.00002 0.00001 2.06457 R27 2.06534 -0.00002 0.00007 -0.00010 -0.00003 2.06530 R28 2.06505 -0.00002 -0.00006 0.00006 0.00000 2.06505 R29 2.59075 0.00002 0.00007 -0.00004 0.00002 2.59077 R30 2.04210 0.00000 -0.00003 0.00003 0.00000 2.04211 R31 2.77541 0.00004 -0.00001 0.00002 0.00000 2.77542 R32 2.69995 -0.00003 0.00013 -0.00018 -0.00005 2.69990 R33 2.65004 0.00008 -0.00013 0.00019 0.00006 2.65010 R34 2.64893 0.00006 -0.00020 0.00025 0.00005 2.64898 R35 2.61653 0.00000 0.00008 -0.00010 -0.00002 2.61650 R36 2.05047 -0.00001 0.00002 -0.00003 -0.00001 2.05046 R37 2.64934 0.00007 -0.00017 0.00024 0.00007 2.64940 R38 2.04962 0.00000 -0.00002 0.00002 0.00001 2.04962 R39 2.64756 0.00003 -0.00010 0.00013 0.00003 2.64760 R40 2.61845 -0.00002 0.00008 -0.00010 -0.00002 2.61843 R41 2.04988 0.00001 -0.00004 0.00005 0.00001 2.04989 R42 2.04898 -0.00003 0.00001 -0.00001 -0.00000 2.04898 R43 2.63628 0.00004 -0.00003 0.00004 0.00001 2.63629 R44 2.63819 0.00001 0.00001 -0.00000 0.00001 2.63819 R45 2.61919 0.00003 -0.00004 0.00007 0.00003 2.61923 R46 2.04633 -0.00002 -0.00003 0.00003 -0.00000 2.04633 R47 2.61857 0.00000 -0.00006 0.00008 0.00002 2.61859 R48 2.62831 -0.00003 0.00004 -0.00005 -0.00001 2.62830 R49 2.04872 0.00001 -0.00002 0.00003 0.00001 2.04873 R50 2.61730 -0.00001 -0.00001 -0.00001 -0.00001 2.61729 R51 2.04925 -0.00000 0.00001 -0.00001 -0.00000 2.04925 A1 1.56509 0.00006 -0.00022 0.00021 -0.00001 1.56508 A2 1.85164 0.00065 0.00098 -0.00062 0.00036 1.85200 A3 1.91394 -0.00004 0.00004 -0.00001 0.00003 1.91397 A4 2.11158 -0.00001 0.00010 -0.00002 0.00007 2.11165 A5 2.25701 0.00005 -0.00011 0.00004 -0.00008 2.25693 A6 1.78807 0.00001 -0.00011 0.00006 -0.00004 1.78802 A7 1.78482 -0.00004 -0.00008 0.00003 -0.00004 1.78478 A8 1.96011 0.00003 -0.00009 0.00001 -0.00007 1.96004 A9 2.00977 0.00005 0.00012 -0.00006 0.00005 2.00982 A10 2.12174 -0.00003 -0.00003 -0.00002 -0.00005 2.12169 A11 2.15165 -0.00002 -0.00008 0.00008 0.00000 2.15165 A12 1.92817 0.00002 0.00004 -0.00002 0.00000 1.92817 A13 2.14571 0.00001 0.00013 -0.00014 -0.00004 2.14567 A14 2.20925 -0.00003 -0.00010 0.00016 0.00004 2.20929 A15 1.96533 0.00014 0.00013 -0.00010 0.00003 1.96536 A16 1.89960 -0.00008 -0.00027 0.00026 -0.00001 1.89959 A17 1.85868 -0.00004 -0.00003 0.00013 0.00011 1.85879 A18 1.92967 -0.00000 -0.00006 0.00004 -0.00002 1.92966 A19 1.91264 -0.00003 0.00004 -0.00006 -0.00002 1.91262 A20 1.89547 0.00001 0.00018 -0.00027 -0.00009 1.89539 A21 1.91703 -0.00015 -0.00022 0.00023 -0.00001 1.91702 A22 1.92535 0.00038 -0.00003 0.00024 0.00020 1.92555 A23 1.87274 -0.00008 0.00041 -0.00024 0.00017 1.87291 A24 1.90744 0.00008 -0.00028 0.00027 -0.00001 1.90743 A25 1.91415 0.00005 0.00014 -0.00032 -0.00018 1.91397 A26 1.92694 -0.00028 0.00002 -0.00020 -0.00017 1.92676 A27 1.94552 -0.00010 0.00041 -0.00036 0.00001 1.94554 A28 1.92516 0.00081 -0.00050 0.00056 0.00004 1.92520 A29 1.88566 -0.00027 -0.00007 0.00008 0.00002 1.88568 A30 1.91120 -0.00041 -0.00028 0.00040 0.00007 1.91128 A31 1.90376 0.00014 0.00029 -0.00032 -0.00003 1.90372 A32 1.89148 -0.00017 0.00024 -0.00037 -0.00012 1.89136 A33 1.92330 0.00008 0.00006 -0.00004 0.00001 1.92332 A34 1.92647 -0.00004 0.00004 -0.00004 -0.00001 1.92647 A35 1.93064 0.00000 0.00002 -0.00002 -0.00001 1.93063 A36 1.89684 -0.00002 -0.00008 0.00008 0.00001 1.89685 A37 1.89622 -0.00003 -0.00003 0.00005 -0.00000 1.89622 A38 1.88951 0.00000 0.00003 -0.00003 -0.00001 1.88949 A39 1.98223 -0.00008 0.00029 -0.00019 0.00006 1.98228 A40 2.14436 -0.00034 0.00017 0.00005 0.00017 2.14453 A41 2.15633 0.00042 -0.00029 0.00013 -0.00022 2.15612 A42 1.92759 -0.00003 0.00016 -0.00016 -0.00000 1.92759 A43 2.10645 -0.00000 -0.00010 0.00004 -0.00005 2.10640 A44 2.24890 0.00003 -0.00006 0.00012 0.00006 2.24896 A45 1.98965 0.00003 -0.00008 0.00012 0.00003 1.98967 A46 2.08894 -0.00003 -0.00001 -0.00002 -0.00003 2.08891 A47 2.20453 0.00001 0.00010 -0.00010 -0.00000 2.20453 A48 2.11431 0.00005 0.00010 -0.00014 -0.00004 2.11427 A49 2.09354 -0.00005 0.00001 -0.00001 -0.00000 2.09354 A50 2.07533 -0.00000 -0.00011 0.00015 0.00004 2.07538 A51 2.10840 -0.00001 0.00007 -0.00009 -0.00002 2.10838 A52 2.09846 0.00003 -0.00010 0.00014 0.00004 2.09849 A53 2.07617 -0.00002 0.00004 -0.00005 -0.00001 2.07616 A54 2.09000 -0.00002 0.00009 -0.00013 -0.00004 2.08996 A55 2.09945 -0.00001 0.00009 -0.00010 -0.00002 2.09943 A56 2.09369 0.00002 -0.00018 0.00023 0.00006 2.09375 A57 2.09369 -0.00002 0.00010 -0.00015 -0.00005 2.09364 A58 2.09509 -0.00001 0.00011 -0.00013 -0.00002 2.09507 A59 2.09440 0.00003 -0.00021 0.00028 0.00007 2.09447 A60 2.08974 -0.00002 0.00014 -0.00019 -0.00004 2.08969 A61 2.09364 0.00002 -0.00017 0.00023 0.00006 2.09370 A62 2.09980 -0.00001 0.00003 -0.00005 -0.00002 2.09979 A63 2.10847 0.00002 0.00001 -0.00002 -0.00001 2.10846 A64 2.08325 0.00000 -0.00013 0.00019 0.00006 2.08331 A65 2.09144 -0.00002 0.00012 -0.00017 -0.00005 2.09139 A66 2.10013 -0.00002 0.00006 0.00001 0.00004 2.10018 A67 2.14005 0.00008 -0.00004 0.00005 -0.00001 2.14005 A68 2.04289 -0.00006 0.00004 -0.00006 -0.00003 2.04285 A69 2.09436 0.00003 -0.00002 0.00005 0.00002 2.09438 A70 2.08679 -0.00001 0.00007 -0.00009 -0.00004 2.08675 A71 2.10203 -0.00002 -0.00001 0.00005 0.00002 2.10206 A72 2.06977 0.00000 -0.00002 0.00004 0.00002 2.06979 A73 2.07632 0.00001 -0.00005 0.00007 0.00002 2.07634 A74 2.13709 -0.00001 0.00007 -0.00010 -0.00003 2.13706 A75 2.06237 -0.00000 -0.00006 0.00009 0.00003 2.06240 A76 2.10113 -0.00000 0.00004 -0.00006 -0.00002 2.10111 A77 2.11969 0.00000 0.00002 -0.00003 -0.00001 2.11968 A78 2.08258 0.00001 0.00004 -0.00007 -0.00003 2.08255 A79 2.11935 -0.00001 0.00001 -0.00002 -0.00001 2.11934 A80 2.08125 -0.00000 -0.00004 0.00008 0.00004 2.08129 A81 2.08240 0.00006 0.00003 -0.00008 -0.00005 2.08236 A82 2.05370 -0.00010 0.00002 -0.00001 0.00000 2.05370 A83 2.14708 0.00004 -0.00004 0.00009 0.00005 2.14713 A84 3.14060 0.00008 0.00025 0.00074 0.00099 3.14159 A85 3.14276 -0.00006 -0.00070 -0.00148 -0.00218 3.14058 D1 0.00176 -0.00000 -0.00041 -0.00027 -0.00068 0.00108 D2 3.11925 -0.00011 0.00000 -0.00038 -0.00040 3.11885 D3 0.00663 -0.00002 0.00005 0.00050 0.00054 0.00717 D4 -3.11332 0.00002 0.00012 0.00029 0.00041 -3.11290 D5 1.27535 0.00002 0.00033 -0.00047 -0.00014 1.27520 D6 -0.82832 -0.00023 0.00086 -0.00112 -0.00025 -0.82857 D7 -2.92816 -0.00006 0.00061 -0.00087 -0.00026 -2.92842 D8 0.00286 -0.00001 0.00009 -0.00001 0.00007 0.00293 D9 3.10907 0.00002 0.00004 0.00059 0.00067 3.10973 D10 -0.00417 0.00003 0.00034 0.00021 0.00054 -0.00363 D11 -3.13463 0.00002 -0.00014 0.00003 -0.00012 -3.13475 D12 -3.10656 0.00001 0.00030 -0.00045 -0.00012 -3.10667 D13 0.04618 -0.00001 -0.00018 -0.00062 -0.00078 0.04539 D14 -1.56883 0.00002 0.00018 0.00028 0.00046 -1.56837 D15 2.56831 -0.00001 0.00038 0.00011 0.00047 2.56878 D16 0.52788 0.00004 0.00030 0.00023 0.00053 0.52840 D17 1.52969 0.00005 0.00019 0.00100 0.00119 1.53088 D18 -0.61636 0.00002 0.00038 0.00083 0.00120 -0.61516 D19 -2.65679 0.00007 0.00030 0.00095 0.00125 -2.65554 D20 -0.00072 -0.00003 -0.00048 -0.00020 -0.00067 -0.00140 D21 3.13263 0.00002 0.00018 0.00007 0.00024 3.13288 D22 -0.00166 0.00005 0.00068 0.00032 0.00099 -0.00068 D23 -3.13486 0.00000 0.00000 0.00005 0.00005 -3.13481 D24 0.00342 -0.00005 -0.00057 -0.00030 -0.00088 0.00255 D25 3.13338 -0.00003 -0.00006 -0.00012 -0.00018 3.13319 D26 -0.00971 0.00002 0.00066 -0.00005 0.00062 -0.00909 D27 -3.12700 0.00014 0.00029 0.00007 0.00033 -3.12667 D28 0.01515 -0.00004 -0.00064 0.00046 -0.00019 0.01496 D29 -3.13851 -0.00006 -0.00052 0.00023 -0.00029 -3.13880 D30 0.92595 -0.00018 0.00063 -0.00041 0.00021 0.92616 D31 3.04042 0.00024 0.00023 0.00021 0.00045 3.04086 D32 -1.12815 -0.00002 0.00018 -0.00007 0.00011 -1.12804 D33 3.05508 -0.00019 0.00033 -0.00012 0.00021 3.05529 D34 -1.11364 0.00023 -0.00006 0.00050 0.00044 -1.11320 D35 1.00098 -0.00003 -0.00012 0.00023 0.00011 1.00108 D36 -1.13935 -0.00020 0.00054 -0.00047 0.00007 -1.13927 D37 0.97512 0.00023 0.00015 0.00015 0.00031 0.97542 D38 3.08974 -0.00004 0.00009 -0.00012 -0.00003 3.08971 D39 -1.05402 0.00001 -0.00010 -0.00015 -0.00025 -1.05428 D40 1.07308 -0.00002 -0.00063 0.00049 -0.00012 1.07296 D41 3.13768 0.00007 -0.00064 0.00041 -0.00023 3.13744 D42 3.11975 -0.00009 0.00041 -0.00076 -0.00036 3.11939 D43 -1.03633 -0.00013 -0.00012 -0.00012 -0.00023 -1.03656 D44 1.02827 -0.00003 -0.00013 -0.00021 -0.00034 1.02793 D45 1.01292 -0.00003 0.00041 -0.00042 -0.00002 1.01290 D46 3.14002 -0.00006 -0.00012 0.00022 0.00011 3.14013 D47 -1.07856 0.00003 -0.00013 0.00014 -0.00000 -1.07856 D48 -0.01293 0.00015 -0.00057 0.00019 -0.00037 -0.01330 D49 -3.13798 0.00013 -0.00025 -0.00030 -0.00056 -3.13853 D50 2.06860 -0.00005 -0.00053 0.00015 -0.00037 2.06823 D51 -1.05644 -0.00008 -0.00021 -0.00034 -0.00056 -1.05700 D52 -2.11176 -0.00010 -0.00078 0.00016 -0.00061 -2.11238 D53 1.04638 -0.00012 -0.00046 -0.00034 -0.00080 1.04558 D54 1.00479 0.00033 -0.00062 0.00056 -0.00005 1.00474 D55 3.10003 0.00033 -0.00063 0.00061 -0.00003 3.09999 D56 -1.09235 0.00031 -0.00059 0.00054 -0.00005 -1.09240 D57 -1.13037 -0.00034 -0.00001 -0.00017 -0.00017 -1.13053 D58 0.96487 -0.00033 -0.00002 -0.00012 -0.00015 0.96472 D59 3.05568 -0.00035 0.00003 -0.00020 -0.00017 3.05551 D60 3.08555 0.00003 -0.00027 0.00023 -0.00004 3.08551 D61 -1.10240 0.00003 -0.00029 0.00028 -0.00002 -1.10242 D62 0.98841 0.00001 -0.00024 0.00021 -0.00004 0.98837 D63 2.38449 -0.00009 -0.00043 0.00004 -0.00039 2.38410 D64 -0.78362 -0.00021 0.00002 -0.00009 -0.00008 -0.78369 D65 -1.75143 0.00004 -0.00052 0.00022 -0.00030 -1.75173 D66 1.36365 -0.00008 -0.00007 0.00009 0.00002 1.36367 D67 0.32346 -0.00012 -0.00022 -0.00015 -0.00037 0.32309 D68 -2.84465 -0.00025 0.00023 -0.00028 -0.00005 -2.84470 D69 -0.01352 0.00003 0.00032 -0.00065 -0.00033 -0.01385 D70 3.14107 0.00006 0.00019 -0.00041 -0.00022 3.14085 D71 3.10417 -0.00001 0.00022 -0.00041 -0.00018 3.10398 D72 -0.02443 0.00002 0.00009 -0.00017 -0.00007 -0.02450 D73 2.86397 0.00002 0.00017 -0.00024 -0.00007 2.86390 D74 -0.27756 0.00000 0.00011 -0.00018 -0.00007 -0.27763 D75 -0.29129 -0.00001 0.00030 -0.00049 -0.00019 -0.29148 D76 2.85036 -0.00003 0.00025 -0.00043 -0.00018 2.85017 D77 3.13183 -0.00002 -0.00006 0.00008 0.00002 3.13185 D78 -0.02891 -0.00001 -0.00012 0.00019 0.00007 -0.02885 D79 -0.00982 0.00000 0.00000 0.00002 0.00002 -0.00981 D80 3.11262 0.00001 -0.00006 0.00012 0.00006 3.11268 D81 -3.13498 0.00002 0.00009 -0.00012 -0.00003 -3.13501 D82 -0.00217 0.00001 0.00017 -0.00024 -0.00007 -0.00224 D83 0.00667 -0.00000 0.00003 -0.00006 -0.00003 0.00665 D84 3.13948 -0.00001 0.00011 -0.00017 -0.00007 3.13942 D85 0.00635 -0.00000 -0.00003 0.00002 -0.00002 0.00633 D86 3.13818 0.00001 -0.00004 0.00009 0.00004 3.13823 D87 -3.11634 -0.00001 0.00002 -0.00008 -0.00006 -3.11640 D88 0.01549 -0.00000 0.00001 -0.00001 -0.00000 0.01549 D89 3.13811 0.00001 0.00002 0.00007 0.00009 3.13820 D90 0.00038 0.00000 0.00006 -0.00003 0.00003 0.00041 D91 0.00624 0.00000 0.00003 -0.00000 0.00003 0.00627 D92 -3.13149 -0.00001 0.00007 -0.00010 -0.00003 -3.13152 D93 -3.14121 -0.00001 0.00001 -0.00010 -0.00010 -3.14130 D94 0.00401 -0.00000 -0.00005 0.00001 -0.00004 0.00397 D95 -0.00348 -0.00000 -0.00003 -0.00001 -0.00004 -0.00352 D96 -3.14145 0.00000 -0.00009 0.00011 0.00002 -3.14143 D97 -0.00011 0.00000 -0.00002 0.00005 0.00004 -0.00007 D98 -3.13288 0.00001 -0.00008 0.00017 0.00008 -3.13280 D99 3.13785 -0.00001 0.00003 -0.00006 -0.00002 3.13783 D100 0.00508 0.00000 -0.00003 0.00006 0.00002 0.00510 D101 -3.12572 -0.00001 0.00009 -0.00014 -0.00006 -3.12578 D102 0.01595 -0.00001 -0.00004 0.00001 -0.00002 0.01593 D103 0.00022 0.00001 -0.00021 0.00034 0.00011 0.00033 D104 -3.14130 0.00001 -0.00034 0.00048 0.00015 -3.14114 D105 -0.01355 0.00002 -0.00039 0.00045 0.00006 -0.01349 D106 3.12596 0.00000 0.00006 -0.00001 0.00004 3.12599 D107 -3.13910 0.00000 -0.00010 -0.00003 -0.00012 -3.13923 D108 0.00040 -0.00002 0.00034 -0.00049 -0.00014 0.00026 D109 3.14065 0.00000 0.00007 -0.00008 -0.00001 3.14063 D110 -0.00056 -0.00000 -0.00004 0.00002 -0.00002 -0.00058 D111 -0.00103 -0.00000 0.00016 -0.00023 -0.00005 -0.00108 D112 3.14096 -0.00000 0.00006 -0.00013 -0.00006 3.14090 D113 -3.14094 -0.00001 0.00008 -0.00014 -0.00006 -3.14100 D114 0.00078 -0.00000 -0.00005 0.00004 -0.00000 0.00078 D115 0.00026 -0.00000 0.00019 -0.00024 -0.00005 0.00021 D116 -3.14120 -0.00000 0.00005 -0.00006 0.00001 -3.14119 D117 0.00035 -0.00000 -0.00007 0.00009 0.00002 0.00037 D118 -3.14055 0.00000 -0.00005 0.00011 0.00006 -3.14049 D119 -3.14137 -0.00000 0.00005 -0.00009 -0.00004 -3.14141 D120 0.00092 -0.00000 0.00007 -0.00008 -0.00000 0.00091 D121 3.13884 -0.00000 0.00023 -0.00018 0.00006 3.13890 D122 -0.00070 0.00001 -0.00020 0.00028 0.00007 -0.00062 D123 -0.00343 -0.00001 0.00021 -0.00019 0.00002 -0.00341 D124 3.14021 0.00001 -0.00022 0.00026 0.00004 3.14026 Item Value Threshold Converged? Maximum Force 0.000807 0.000002 NO RMS Force 0.000130 0.000001 NO Maximum Displacement 0.003671 0.000006 NO RMS Displacement 0.000863 0.000004 NO Predicted change in Energy=-1.429552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979821 7.941264 6.680573 2 9 0 -1.992046 10.826075 2.809790 3 9 0 2.382006 9.366990 -0.036166 4 8 0 1.067862 8.406529 4.472301 5 7 0 1.119454 11.177520 5.103298 6 7 0 2.123228 10.895858 5.958723 7 7 0 2.715256 12.580453 4.572323 8 7 0 -0.496370 7.382024 6.482296 9 7 0 3.788954 4.279114 11.977042 10 6 0 3.053651 11.762457 5.601064 11 6 0 1.489383 12.178458 4.285678 12 6 0 -0.109308 10.417890 5.122362 13 6 0 -0.062664 9.184021 4.181752 14 6 0 -1.365131 8.340570 4.371466 15 6 0 -1.385586 7.122838 3.440600 16 6 0 -1.487633 7.883721 5.798548 17 6 0 -2.193938 7.248632 8.036050 18 6 0 -0.870231 7.023796 7.758872 19 6 0 2.998222 4.745103 11.263646 20 6 0 0.123161 6.443643 8.671908 21 6 0 -0.114601 6.372902 10.052166 22 6 0 0.821958 5.814090 10.905210 23 6 0 2.026873 5.318871 10.386988 24 6 0 2.279841 5.390931 9.010853 25 6 0 1.333478 5.948978 8.166511 26 6 0 0.064555 9.646282 2.735836 27 6 0 1.179065 9.287945 1.977108 28 6 0 1.296819 9.727949 0.668054 29 6 0 0.338258 10.524557 0.062470 30 6 0 -0.778402 10.889058 0.807209 31 6 0 -0.894309 10.449172 2.115383 32 1 0 4.008954 11.808708 6.106835 33 1 0 0.842471 12.580140 3.518168 34 1 0 0.879126 7.959900 5.321723 35 1 0 -2.220419 8.981578 4.140242 36 1 0 -2.743919 7.029955 8.940193 37 1 0 -1.032437 6.773611 10.469725 38 1 0 0.630803 5.766473 11.971785 39 1 0 3.212280 5.007416 8.610646 40 1 0 1.524123 5.998112 7.100262 41 1 0 1.947854 8.665680 2.417970 42 1 0 0.464171 10.849513 -0.964132 43 1 0 -1.561171 11.509970 0.385664 44 1 0 -0.935157 11.076797 4.849477 45 1 0 -0.253478 10.087407 6.152434 46 1 0 -0.506842 6.498176 3.617284 47 1 0 -2.282326 6.523638 3.617446 48 1 0 -1.385375 7.438248 2.394329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927555 0.000000 3 F 8.711857 5.418554 0.000000 4 O 4.634292 4.240422 4.793301 0.000000 5 N 5.455750 3.881382 5.593402 2.842395 0.000000 6 N 5.940690 5.182290 6.192181 3.085451 1.348572 7 N 7.642035 5.323820 5.628105 4.488380 2.190146 8 N 2.553349 5.252222 7.396991 2.745270 4.349519 9 N 9.342389 12.661800 13.121858 8.986715 10.097653 10 C 7.222855 5.841840 6.161797 4.059522 2.081115 11 C 6.607808 4.015910 5.232539 3.799995 1.344332 12 C 4.098969 3.009869 5.824212 2.419479 1.444734 13 C 4.037122 2.881169 4.878598 1.402498 2.494131 14 C 2.845811 3.001598 5.875525 2.435975 3.841487 15 C 3.702544 3.805217 5.596326 2.954941 5.047795 16 C 1.734331 4.224281 7.156680 2.926228 4.257862 17 C 1.713087 6.336612 9.517740 4.967934 5.917412 18 C 2.540639 6.341073 8.765285 4.058288 5.316422 19 C 8.182725 11.547670 12.224047 7.953282 9.102508 20 C 3.979545 7.618677 9.459328 4.730970 6.011420 21 C 4.694346 8.706754 10.815361 6.055472 7.007035 22 C 6.068439 9.928466 11.609072 6.939995 7.906774 23 C 6.758805 10.192887 11.187293 6.740686 7.941320 24 C 6.292729 9.286711 9.882714 5.582220 7.078142 25 C 4.978129 7.971177 8.947968 4.444918 6.063558 26 C 5.266522 2.372127 3.623890 2.357737 3.010378 27 C 6.421251 3.621485 2.346612 2.648632 3.653369 28 C 7.591592 4.075481 1.343075 4.033716 4.669486 29 C 7.841067 3.615106 2.350872 4.946208 5.142623 30 C 6.930522 2.342484 3.607790 4.796305 4.705470 31 C 5.610697 1.352510 4.066266 3.684775 3.676054 32 H 8.008076 6.917231 6.807746 4.785034 3.123251 33 H 6.791899 3.407789 5.032672 4.287213 2.134643 34 H 4.091245 4.771624 5.739819 0.978068 3.233967 35 H 2.848197 2.285700 6.226816 3.354659 4.111495 36 H 2.447859 7.249668 10.597729 6.032138 6.844685 37 H 4.417396 8.718825 11.347148 6.561003 7.267984 38 H 6.764854 10.789859 12.657856 7.962611 8.757530 39 H 7.118620 9.725828 9.719187 5.768743 7.399432 40 H 4.923158 7.353967 7.938130 3.593720 5.565778 41 H 6.555649 4.510393 2.589036 2.249849 3.769160 42 H 8.874711 4.502892 2.595589 5.990611 6.111521 43 H 7.373880 2.555338 4.507654 5.765740 5.436206 44 H 4.167149 2.310887 6.147887 3.359267 2.072679 45 H 3.509673 3.839469 6.764877 2.719217 2.043031 46 H 4.193073 4.646352 5.470213 2.617739 5.171976 47 H 3.446579 4.387201 6.571873 3.936980 5.953022 48 H 4.600779 3.466702 4.880626 3.357663 5.253078 6 7 8 9 10 6 N 0.000000 7 N 2.260633 0.000000 8 N 4.414006 6.402047 0.000000 9 N 9.098139 11.175640 7.627863 0.000000 10 C 1.320833 1.357180 5.706787 9.858711 0.000000 11 C 2.201341 1.321563 5.636854 11.262538 2.085721 12 C 2.431495 3.599636 3.348988 9.993381 3.470061 13 C 3.296383 4.405126 2.954285 9.982967 4.286514 14 C 4.606249 5.887827 2.475714 10.045139 5.722487 15 C 5.734841 6.919774 3.179591 10.379474 6.774991 16 C 4.704991 6.420840 1.304536 8.888721 5.975521 17 C 6.021251 8.032802 2.305143 7.755286 7.337640 18 C 5.214806 7.340725 1.377587 6.858152 6.519808 19 C 8.169432 10.307599 6.482811 1.162471 9.017270 20 C 5.584251 7.822147 2.461459 5.389540 6.804971 21 C 6.497790 8.750454 3.729349 4.829787 7.674466 22 C 7.210091 9.459054 4.874277 3.508282 8.276321 23 C 7.121910 9.328171 5.086254 2.591196 8.091918 24 C 6.296368 8.460459 4.250341 3.508823 7.267860 25 C 5.474456 7.668374 2.870287 4.830937 6.583089 26 C 4.023254 4.359846 4.413328 11.317135 4.649992 27 C 4.396599 4.464933 5.170719 11.484711 4.771828 28 C 5.480706 5.039053 6.521066 12.798194 5.617853 29 C 6.171692 5.496871 7.196269 13.887761 6.291405 30 C 5.912495 5.407638 6.677233 13.759262 6.199073 31 C 4.906763 4.858794 5.351232 12.540132 5.427807 32 H 2.100285 2.150343 6.327278 9.550001 1.081918 33 H 3.230085 2.149085 6.131799 12.212344 3.145852 34 H 3.251678 5.028169 1.890201 8.143007 4.389309 35 H 5.083169 6.123682 3.319057 10.938061 6.138657 36 H 6.893729 8.926865 3.349132 7.711551 8.195009 37 H 6.877520 9.085371 4.069044 5.633856 8.080134 38 H 8.043310 10.272648 5.832239 3.490871 9.077890 39 H 6.549236 8.596859 4.891086 3.492220 7.396846 40 H 5.064579 7.150978 2.525765 5.645122 6.149368 41 H 4.188243 4.533827 4.913324 10.677428 4.576560 42 H 7.119026 6.222207 8.270151 14.889537 7.116226 43 H 6.709017 6.079628 7.439265 14.672054 6.968553 44 H 3.258356 3.957691 4.063247 10.923732 4.116505 45 H 2.517906 4.186336 2.736221 9.165348 3.747920 46 H 5.633756 6.948964 2.998264 9.657311 6.657713 47 H 6.633761 7.910285 3.483364 10.572662 7.736447 48 H 6.080317 6.928282 4.183893 11.339409 6.977598 11 12 13 14 15 11 C 0.000000 12 C 2.521003 0.000000 13 C 3.374360 1.552210 0.000000 14 C 4.783827 2.540904 1.563273 0.000000 15 C 5.876981 3.913385 2.558888 1.532907 0.000000 16 C 5.440236 2.962941 2.517011 1.503422 2.479773 17 C 7.206617 4.783247 4.810787 3.912598 4.667699 18 C 6.648413 4.364638 4.256116 3.667880 4.350043 19 C 10.306474 8.919228 8.900913 8.914504 9.277470 20 C 7.348039 5.333663 5.263621 4.930228 5.486730 21 C 8.338443 6.376905 6.508982 6.140512 6.774261 22 C 9.207000 7.450071 7.572575 7.338683 7.893446 23 C 9.196131 7.634105 7.603322 7.538094 7.946791 24 C 8.307986 6.789603 6.572296 6.596219 6.889309 25 C 7.341090 5.596397 5.319119 5.234938 5.577230 26 C 3.293032 2.514182 1.523333 2.534595 2.994557 27 C 3.712258 3.581802 2.532419 3.619863 3.661548 28 C 4.373703 4.721659 3.806589 4.767186 4.654988 29 C 4.679312 5.080767 4.350432 5.122380 5.094614 30 C 4.348005 4.392065 3.847983 4.420743 4.635497 31 C 3.658224 3.107914 2.561664 3.123746 3.614146 32 H 3.130746 4.456865 5.212773 6.627238 7.626746 33 H 1.081164 2.855634 3.576763 4.855468 5.895116 34 H 4.386575 2.656777 1.919629 2.466696 3.060755 35 H 4.899370 2.735753 2.167628 1.093560 2.154382 36 H 8.129726 5.744137 5.871277 4.948942 5.665617 37 H 8.591530 6.536607 6.803612 6.305141 7.046650 38 H 10.046241 8.312523 8.534937 8.268892 8.870551 39 H 8.549712 7.243915 6.912626 7.073419 7.234968 40 H 6.791154 5.110247 4.602783 4.613158 4.808799 41 H 4.004764 3.823073 2.724296 3.859756 3.812868 42 H 5.511593 6.128669 5.434293 6.173309 6.058991 43 H 4.996285 5.073150 4.697429 5.096091 5.348868 44 H 2.722118 1.091170 2.188539 2.810748 4.221565 45 H 3.300733 1.091354 2.176260 2.731128 4.174253 46 H 6.057827 4.217517 2.780230 2.167918 1.092525 47 H 6.830030 4.706589 3.510409 2.170492 1.092912 48 H 5.857561 4.236599 2.827041 2.173399 1.092779 16 17 18 19 20 16 C 0.000000 17 C 2.430765 0.000000 18 C 2.227898 1.370978 0.000000 19 C 7.735704 6.606328 5.695683 0.000000 20 C 3.595092 2.534023 1.468686 4.227070 0.000000 21 C 4.718163 3.025768 2.500767 3.715788 1.402372 22 C 5.974579 4.402911 3.771782 2.450986 2.423282 23 C 6.323290 5.202513 4.266963 1.428726 2.798344 24 C 5.543173 4.941255 3.762533 2.451171 2.423706 25 C 4.160427 3.761488 2.485506 3.716575 1.401780 26 C 3.859548 6.240335 5.743009 10.264088 6.745167 27 C 4.866881 7.228190 6.538714 10.496977 7.350193 28 C 6.121790 8.521723 7.892290 11.831741 8.730739 29 C 6.573468 8.984524 8.541099 12.881919 9.530086 30 C 5.869286 8.216604 7.954515 12.702289 9.078988 31 C 4.527612 6.854691 6.601723 11.462065 7.750324 32 H 6.761142 7.936752 7.030722 8.803908 7.103725 33 H 5.717155 7.619449 7.196518 11.226197 8.045808 34 H 2.415515 4.161393 3.142648 7.080391 3.754231 35 H 2.119491 4.263933 4.330174 9.794122 5.698200 36 H 3.489571 1.080636 2.215009 6.602361 2.938689 37 H 4.822804 2.738157 2.727201 4.581634 2.162506 38 H 6.861441 5.066160 4.645708 2.673822 3.406677 39 H 6.186292 5.880511 4.632300 2.674516 3.407221 40 H 3.784265 4.032801 2.686769 4.590944 2.152037 41 H 4.882862 7.122169 6.258005 9.732429 6.883218 42 H 7.638016 10.051624 9.618084 13.899776 10.601002 43 H 6.515704 8.779965 8.658369 13.597131 9.857306 44 H 3.376640 5.137472 4.989550 9.833788 6.098945 45 H 2.550413 3.920719 3.513793 8.077020 4.445967 46 H 2.763982 4.789047 4.190594 8.592182 5.094026 47 H 2.690458 4.478558 4.404041 9.461064 5.598245 48 H 3.434764 5.702520 5.405133 10.253474 6.532451 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410186 1.402004 0.000000 24 C 2.789615 2.427566 1.401047 0.000000 25 C 2.415023 2.789322 2.410051 1.385616 0.000000 26 C 8.017219 9.055276 9.006515 7.898819 6.691223 27 C 8.682028 9.586772 9.338009 8.116156 7.034292 28 C 10.065287 10.970103 10.697225 9.454013 8.396954 29 C 10.827527 11.831630 11.685301 10.497496 9.359587 30 C 10.310457 11.414293 11.431042 10.338376 9.111738 31 C 8.956363 10.084177 10.162320 9.121872 7.863265 32 H 7.881454 8.313651 8.022864 7.253345 6.762905 33 H 9.063052 10.017397 10.065263 9.160805 8.112983 34 H 5.087548 5.981897 5.826600 4.708639 3.513270 35 H 6.796360 8.065596 8.395043 7.541084 6.167471 36 H 2.929423 4.249130 5.270815 5.284842 4.288621 37 H 1.085056 2.132864 3.388583 3.874441 3.403288 38 H 2.146700 1.084615 2.158921 3.409908 3.873909 39 H 3.874360 3.410188 2.158143 1.084754 2.147950 40 H 3.397002 3.873568 3.393626 2.142460 1.084273 41 H 8.233559 9.023993 8.643646 7.368874 6.387774 42 H 11.905202 12.898247 12.723127 11.514907 10.399018 43 H 11.041888 12.197672 12.297571 11.251217 9.992258 44 H 7.061721 8.213126 8.520057 7.744826 6.514903 45 H 5.387461 6.481256 6.772768 6.053524 4.868423 46 H 6.448042 7.439593 7.323890 6.171076 4.938002 47 H 6.791713 7.953084 8.114638 7.154385 5.839372 48 H 7.835323 8.941214 8.945266 7.836051 6.551959 26 27 28 29 30 26 C 0.000000 27 C 1.395066 0.000000 28 C 2.408499 1.386035 0.000000 29 C 2.827219 2.429404 1.385697 0.000000 30 C 2.444314 2.786379 2.382032 1.390836 0.000000 31 C 1.396071 2.380431 2.723227 2.395695 1.385010 32 H 5.621210 5.605101 6.423828 7.187308 7.200734 33 H 3.134440 3.650576 4.057656 4.052344 3.582776 34 H 3.192840 3.611110 4.995708 5.876202 5.631004 35 H 2.763203 4.040978 4.998411 5.055278 4.102073 36 H 7.295666 8.304991 9.593488 10.026267 9.214193 37 H 8.322780 9.128919 10.498871 11.147168 10.505506 38 H 10.033758 10.611075 11.996299 12.827967 12.364243 39 H 8.120385 8.152344 9.435952 10.572141 10.555230 40 H 5.872623 6.098260 7.438861 8.451361 8.296113 41 H 2.146960 1.082871 2.148131 3.405085 3.869164 42 H 3.911166 3.405945 2.148310 1.084141 2.164070 43 H 3.411689 3.870269 3.379859 2.164098 1.084416 44 H 2.741035 3.990041 4.928022 4.984173 4.049660 45 H 3.459607 4.486053 5.710609 6.134241 5.430435 46 H 3.318737 3.649010 4.731023 5.437154 5.220164 47 H 4.004496 4.723699 5.637091 5.959251 5.405193 48 H 2.663520 3.189327 3.926438 4.234829 3.846486 31 32 33 34 35 31 C 0.000000 32 H 6.466995 0.000000 33 H 3.086298 4.162082 0.000000 34 H 4.429692 5.022504 4.959916 0.000000 35 H 2.830628 7.117952 4.766331 3.470865 0.000000 36 H 7.854307 8.744467 8.547812 5.204284 5.207919 37 H 9.128190 8.354797 9.249605 5.618120 6.807993 38 H 11.018271 9.072935 10.859765 7.006861 8.933053 39 H 9.416222 7.291182 9.428440 4.997778 8.080390 40 H 7.107023 6.397211 7.524569 2.725405 5.628889 41 H 3.369020 5.266353 4.213704 3.173655 4.521119 42 H 3.389565 7.967692 4.819667 6.930658 6.062247 43 H 2.135866 7.990453 4.090884 6.551544 4.574301 44 H 2.805504 5.153725 2.681862 3.637264 2.558291 45 H 4.103575 4.597096 3.788691 2.549345 3.023348 46 H 4.244550 7.402164 6.230630 2.638685 3.062208 47 H 4.426353 8.585408 6.815821 3.868098 2.513686 48 H 3.063432 7.872890 5.715361 3.737609 2.475354 36 37 38 39 40 36 H 0.000000 37 H 2.309621 0.000000 38 H 4.709107 2.457007 0.000000 39 H 6.298855 4.959157 4.305513 0.000000 40 H 4.760907 4.300079 4.958166 2.472370 0.000000 41 H 8.199251 8.791633 10.070521 7.302801 5.405490 42 H 11.089478 12.230531 13.899748 11.548098 9.470693 43 H 9.728792 11.153517 13.116048 11.520389 9.218755 44 H 6.031791 7.079128 9.021034 8.257422 6.075124 45 H 4.829276 5.497911 7.301868 6.622734 4.558573 46 H 5.798333 6.878085 8.463292 6.402179 4.062760 47 H 5.366662 6.969823 8.880011 7.577708 5.186061 48 H 6.697811 8.110383 9.929122 8.104935 5.717077 41 42 43 44 45 41 H 0.000000 42 H 4.290577 0.000000 43 H 4.953131 2.521937 0.000000 44 H 4.476322 5.983964 4.528262 0.000000 45 H 4.562170 7.193145 6.081890 1.772365 0.000000 46 H 3.487400 6.392681 6.055828 4.760832 4.401564 47 H 4.890962 6.873667 5.985648 4.905509 4.821083 48 H 3.552121 5.131940 4.543628 4.412423 4.735249 46 47 48 46 H 0.000000 47 H 1.775666 0.000000 48 H 1.775155 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302119 0.0728643 0.0657565 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8210474212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000642 0.000117 -0.000017 Rot= 1.000000 -0.000000 -0.000008 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3033 2498. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3145 1518. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75179296 A.U. after 7 cycles NFock= 7 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 -0.000039902 -0.000011026 0.000006121 2 9 -0.000046050 0.000074049 -0.000027912 3 9 0.000051199 -0.000021666 -0.000030542 4 8 0.000047227 0.000028831 0.000109038 5 7 0.000049142 0.000012902 0.000025038 6 7 -0.000006149 0.000021247 0.000020172 7 7 0.000069659 0.000076527 0.000028925 8 7 -0.000184086 -0.000206366 0.000147821 9 7 0.000012272 -0.000066666 0.000031379 10 6 0.000006702 -0.000019063 -0.000043557 11 6 -0.000024638 0.000037773 -0.000037924 12 6 -0.000038730 0.000065334 0.000049441 13 6 0.000032189 0.000034663 -0.000109607 14 6 -0.000078641 -0.000087816 0.000105764 15 6 -0.000053495 -0.000025438 -0.000012929 16 6 -0.000055846 -0.000044974 0.000036463 17 6 -0.000035891 0.000038642 0.000023480 18 6 -0.000025873 -0.000011506 -0.000083072 19 6 0.000003097 0.000100054 -0.000049114 20 6 -0.000013952 -0.000002671 -0.000010489 21 6 -0.000010898 0.000008971 0.000029795 22 6 -0.000014983 -0.000006683 0.000033346 23 6 -0.000009416 -0.000039415 -0.000000015 24 6 0.000025184 -0.000019945 -0.000012334 25 6 0.000022528 -0.000010803 -0.000022091 26 6 -0.000034688 0.000085510 -0.000053689 27 6 -0.000002318 0.000000780 0.000002928 28 6 -0.000030445 0.000018014 0.000012173 29 6 -0.000021811 0.000008576 0.000013000 30 6 -0.000011782 0.000015455 0.000008158 31 6 0.000066794 -0.000130656 -0.000032474 32 1 -0.000002254 -0.000004995 -0.000003592 33 1 0.000015132 0.000027898 0.000019161 34 1 0.000350599 0.000062764 -0.000114237 35 1 0.000009365 -0.000070631 0.000025546 36 1 -0.000010007 0.000010842 -0.000003199 37 1 0.000010229 -0.000015310 0.000008318 38 1 -0.000008769 -0.000001510 -0.000001816 39 1 -0.000003072 -0.000003571 -0.000009200 40 1 -0.000006559 -0.000005472 0.000022637 41 1 -0.000004666 0.000004519 -0.000015668 42 1 0.000003348 0.000001828 -0.000004408 43 1 0.000003383 0.000001096 0.000004585 44 1 0.000024895 0.000037029 -0.000020868 45 1 0.000003683 0.000061801 -0.000054102 46 1 -0.000030692 -0.000030056 -0.000031632 47 1 0.000000955 0.000012589 0.000006569 48 1 -0.000001968 -0.000011455 0.000014616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350599 RMS 0.000055295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791218 RMS 0.000122892 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.23D-06 DEPred=-1.43D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-03 DXNew= 1.7838D-01 1.3708D-02 Trust test= 8.62D-01 RLast= 4.57D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00329 0.00573 0.00707 0.00810 Eigenvalues --- 0.00942 0.01167 0.01250 0.01513 0.01566 Eigenvalues --- 0.01747 0.01802 0.01971 0.02069 0.02077 Eigenvalues --- 0.02114 0.02144 0.02149 0.02171 0.02183 Eigenvalues --- 0.02183 0.02200 0.02212 0.02215 0.02218 Eigenvalues --- 0.02235 0.02239 0.02249 0.02255 0.02265 Eigenvalues --- 0.02269 0.02319 0.02432 0.02478 0.02509 Eigenvalues --- 0.02869 0.04179 0.04392 0.05014 0.05088 Eigenvalues --- 0.05413 0.05574 0.05627 0.05905 0.06264 Eigenvalues --- 0.06967 0.07403 0.08464 0.09572 0.12725 Eigenvalues --- 0.15582 0.15702 0.15852 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16007 0.16017 0.16032 0.16230 0.16866 Eigenvalues --- 0.18511 0.18805 0.20791 0.21856 0.22026 Eigenvalues --- 0.22249 0.22735 0.22903 0.23402 0.23593 Eigenvalues --- 0.23798 0.24011 0.24575 0.24913 0.24984 Eigenvalues --- 0.24999 0.25002 0.25151 0.25646 0.25822 Eigenvalues --- 0.26162 0.27284 0.29160 0.29425 0.29905 Eigenvalues --- 0.30454 0.32194 0.33485 0.34355 0.34432 Eigenvalues --- 0.34502 0.34548 0.34584 0.34759 0.35328 Eigenvalues --- 0.35410 0.35419 0.35452 0.35481 0.35494 Eigenvalues --- 0.35648 0.35792 0.35864 0.35915 0.36025 Eigenvalues --- 0.37735 0.39017 0.41037 0.41728 0.42452 Eigenvalues --- 0.42933 0.43135 0.45381 0.45548 0.46374 Eigenvalues --- 0.46718 0.46781 0.46989 0.47109 0.47612 Eigenvalues --- 0.47749 0.48112 0.48375 0.49859 0.52337 Eigenvalues --- 0.52494 0.53701 0.54408 0.56445 0.59534 Eigenvalues --- 0.63397 0.64090 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.91702226D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97997 0.00113 0.01554 0.12355 -0.05678 RFO-DIIS coefs: 2.90405 -0.93252 -0.69656 -0.51533 -0.82306 Iteration 1 RMS(Cart)= 0.00069334 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27741 0.00007 -0.00012 0.00005 -0.00007 3.27734 R2 3.23726 -0.00005 0.00006 -0.00010 -0.00004 3.23722 R3 2.55587 0.00004 0.00005 -0.00004 0.00001 2.55589 R4 2.53804 0.00006 -0.00006 0.00002 -0.00004 2.53800 R5 2.65034 0.00027 -0.00005 0.00010 0.00005 2.65039 R6 1.84828 -0.00020 0.00004 0.00002 0.00006 1.84834 R7 2.54843 0.00000 -0.00003 -0.00004 -0.00007 2.54836 R8 2.54042 0.00011 0.00003 0.00004 0.00007 2.54049 R9 2.73015 0.00017 -0.00014 0.00017 0.00003 2.73018 R10 2.49601 0.00002 0.00002 -0.00001 0.00000 2.49602 R11 2.56470 -0.00001 -0.00005 0.00008 0.00003 2.56473 R12 2.49739 0.00007 -0.00007 0.00003 -0.00004 2.49735 R13 2.46522 0.00002 -0.00002 0.00010 0.00008 2.46530 R14 2.60326 0.00000 -0.00006 0.00002 -0.00004 2.60322 R15 2.19675 0.00005 -0.00004 0.00007 0.00003 2.19678 R16 2.04453 -0.00000 -0.00001 -0.00000 -0.00001 2.04452 R17 2.04310 -0.00001 0.00003 -0.00004 -0.00002 2.04309 R18 2.93325 0.00024 -0.00012 0.00027 0.00015 2.93340 R19 2.06201 0.00001 0.00005 -0.00010 -0.00005 2.06197 R20 2.06236 -0.00007 0.00007 -0.00010 -0.00003 2.06233 R21 2.95416 0.00071 -0.00019 0.00041 0.00022 2.95438 R22 2.87868 0.00013 -0.00000 0.00016 0.00016 2.87884 R23 2.89677 0.00006 0.00002 0.00001 0.00003 2.89680 R24 2.84106 0.00026 -0.00013 0.00010 -0.00003 2.84103 R25 2.06653 -0.00005 0.00007 -0.00012 -0.00005 2.06648 R26 2.06457 -0.00001 -0.00000 0.00001 0.00001 2.06458 R27 2.06530 -0.00001 0.00004 -0.00008 -0.00004 2.06527 R28 2.06505 -0.00002 -0.00002 0.00002 -0.00000 2.06505 R29 2.59077 0.00001 0.00002 0.00001 0.00003 2.59080 R30 2.04211 0.00000 -0.00002 0.00002 0.00000 2.04211 R31 2.77542 0.00004 -0.00002 0.00004 0.00002 2.77544 R32 2.69990 -0.00001 0.00009 -0.00016 -0.00007 2.69983 R33 2.65010 0.00005 -0.00009 0.00016 0.00007 2.65017 R34 2.64898 0.00003 -0.00012 0.00019 0.00006 2.64904 R35 2.61650 0.00002 0.00002 -0.00004 -0.00002 2.61649 R36 2.05046 -0.00001 0.00002 -0.00004 -0.00002 2.05044 R37 2.64940 0.00004 -0.00010 0.00018 0.00008 2.64948 R38 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64760 0.00001 -0.00007 0.00010 0.00003 2.64763 R40 2.61843 -0.00000 0.00004 -0.00005 -0.00001 2.61842 R41 2.04989 0.00000 -0.00001 0.00002 0.00001 2.04990 R42 2.04898 -0.00002 0.00001 -0.00002 -0.00001 2.04897 R43 2.63629 0.00003 -0.00004 0.00006 0.00002 2.63631 R44 2.63819 0.00001 0.00002 -0.00002 0.00000 2.63819 R45 2.61923 0.00001 -0.00000 0.00003 0.00003 2.61926 R46 2.04633 -0.00001 -0.00001 0.00002 0.00001 2.04634 R47 2.61859 -0.00001 -0.00004 0.00006 0.00003 2.61861 R48 2.62830 -0.00002 0.00004 -0.00006 -0.00002 2.62828 R49 2.04873 0.00001 -0.00002 0.00003 0.00002 2.04875 R50 2.61729 -0.00001 -0.00002 0.00001 -0.00001 2.61728 R51 2.04925 -0.00000 0.00001 -0.00002 -0.00001 2.04924 A1 1.56508 0.00007 -0.00007 0.00004 -0.00002 1.56506 A2 1.85200 0.00054 0.00027 0.00008 0.00035 1.85236 A3 1.91397 -0.00005 0.00000 0.00004 0.00004 1.91402 A4 2.11165 -0.00001 0.00015 -0.00012 0.00001 2.11166 A5 2.25693 0.00005 -0.00011 0.00009 -0.00003 2.25690 A6 1.78802 0.00003 -0.00004 -0.00003 -0.00007 1.78796 A7 1.78478 -0.00003 -0.00001 -0.00006 -0.00006 1.78472 A8 1.96004 0.00005 0.00001 -0.00013 -0.00011 1.95993 A9 2.00982 0.00003 0.00003 0.00005 0.00008 2.00990 A10 2.12169 -0.00002 -0.00001 -0.00006 -0.00007 2.12162 A11 2.15165 -0.00001 -0.00002 0.00001 -0.00001 2.15164 A12 1.92817 0.00001 0.00002 -0.00000 0.00000 1.92817 A13 2.14567 0.00002 0.00008 -0.00013 -0.00007 2.14560 A14 2.20929 -0.00003 -0.00004 0.00013 0.00007 2.20936 A15 1.96536 0.00014 0.00008 -0.00006 0.00002 1.96538 A16 1.89959 -0.00008 -0.00015 0.00016 0.00002 1.89961 A17 1.85879 -0.00005 0.00002 0.00010 0.00012 1.85891 A18 1.92966 -0.00001 -0.00011 0.00008 -0.00003 1.92962 A19 1.91262 -0.00002 0.00004 -0.00005 -0.00001 1.91261 A20 1.89539 0.00002 0.00011 -0.00024 -0.00012 1.89527 A21 1.91702 -0.00012 -0.00003 0.00007 0.00002 1.91705 A22 1.92555 0.00034 0.00001 0.00005 0.00005 1.92559 A23 1.87291 -0.00011 0.00014 -0.00002 0.00014 1.87305 A24 1.90743 0.00007 -0.00009 0.00011 0.00001 1.90744 A25 1.91397 0.00005 0.00004 -0.00022 -0.00017 1.91380 A26 1.92676 -0.00023 -0.00004 -0.00001 -0.00005 1.92672 A27 1.94554 -0.00010 0.00014 -0.00012 -0.00001 1.94553 A28 1.92520 0.00079 -0.00018 0.00011 -0.00009 1.92512 A29 1.88568 -0.00027 -0.00008 0.00018 0.00011 1.88579 A30 1.91128 -0.00042 -0.00013 0.00027 0.00010 1.91137 A31 1.90372 0.00014 0.00017 -0.00017 -0.00001 1.90372 A32 1.89136 -0.00015 0.00017 -0.00029 -0.00011 1.89125 A33 1.92332 0.00008 -0.00007 0.00012 0.00005 1.92336 A34 1.92647 -0.00004 0.00009 -0.00011 -0.00002 1.92645 A35 1.93063 0.00000 0.00003 -0.00005 -0.00003 1.93060 A36 1.89685 -0.00002 -0.00002 0.00003 0.00002 1.89687 A37 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2.13706 -0.00001 0.00001 -0.00008 -0.00006 2.13700 A75 2.06240 -0.00001 -0.00001 0.00006 0.00005 2.06245 A76 2.10111 0.00000 -0.00001 -0.00003 -0.00005 2.10106 A77 2.11968 0.00001 0.00003 -0.00003 -0.00001 2.11968 A78 2.08255 0.00001 0.00002 -0.00005 -0.00003 2.08252 A79 2.11934 -0.00001 0.00002 -0.00003 -0.00001 2.11933 A80 2.08129 -0.00001 -0.00004 0.00008 0.00005 2.08134 A81 2.08236 0.00009 0.00002 -0.00004 -0.00002 2.08234 A82 2.05370 -0.00011 0.00003 -0.00006 -0.00003 2.05367 A83 2.14713 0.00002 -0.00004 0.00009 0.00005 2.14718 A84 3.14159 -0.00001 -0.00058 0.00015 -0.00043 3.14116 A85 3.14058 0.00009 -0.00020 0.00222 0.00201 3.14259 D1 0.00108 0.00003 -0.00005 0.00002 -0.00003 0.00105 D2 3.11885 -0.00008 0.00012 -0.00014 -0.00004 3.11881 D3 0.00717 -0.00005 -0.00005 -0.00007 -0.00013 0.00705 D4 -3.11290 0.00001 0.00003 0.00018 0.00021 -3.11269 D5 1.27520 0.00002 0.00012 -0.00066 -0.00053 1.27467 D6 -0.82857 -0.00020 0.00028 -0.00088 -0.00059 -0.82916 D7 -2.92842 -0.00005 0.00024 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D44 1.02793 -0.00002 -0.00011 -0.00014 -0.00025 1.02768 D45 1.01290 -0.00003 0.00016 -0.00010 0.00004 1.01294 D46 3.14013 -0.00008 -0.00015 0.00024 0.00010 3.14023 D47 -1.07856 0.00002 -0.00007 0.00006 -0.00002 -1.07858 D48 -0.01330 0.00014 -0.00032 0.00028 -0.00003 -0.01334 D49 -3.13853 0.00012 -0.00010 -0.00004 -0.00014 -3.13867 D50 2.06823 -0.00004 -0.00026 0.00024 -0.00002 2.06820 D51 -1.05700 -0.00006 -0.00004 -0.00008 -0.00013 -1.05713 D52 -2.11238 -0.00008 -0.00038 0.00023 -0.00015 -2.11252 D53 1.04558 -0.00009 -0.00016 -0.00009 -0.00025 1.04533 D54 1.00474 0.00032 -0.00044 0.00030 -0.00014 1.00460 D55 3.09999 0.00032 -0.00044 0.00035 -0.00009 3.09990 D56 -1.09240 0.00031 -0.00032 0.00017 -0.00015 -1.09255 D57 -1.13053 -0.00032 -0.00016 0.00005 -0.00009 -1.13062 D58 0.96472 -0.00032 -0.00015 0.00011 -0.00005 0.96468 D59 3.05551 -0.00034 -0.00003 -0.00007 -0.00011 3.05541 D60 3.08551 0.00002 -0.00036 0.00035 -0.00001 3.08550 D61 -1.10242 0.00002 -0.00036 0.00040 0.00003 -1.10239 D62 0.98837 0.00001 -0.00024 0.00022 -0.00003 0.98834 D63 2.38410 -0.00008 -0.00036 0.00023 -0.00013 2.38397 D64 -0.78369 -0.00021 -0.00018 0.00005 -0.00014 -0.78383 D65 -1.75173 0.00005 -0.00048 0.00034 -0.00013 -1.75186 D66 1.36367 -0.00009 -0.00030 0.00016 -0.00014 1.36353 D67 0.32309 -0.00011 -0.00027 0.00012 -0.00015 0.32294 D68 -2.84470 -0.00025 -0.00009 -0.00006 -0.00016 -2.84486 D69 -0.01385 0.00005 0.00015 0.00010 0.00025 -0.01360 D70 3.14085 0.00008 0.00003 0.00018 0.00021 3.14106 D71 3.10398 -0.00000 0.00005 -0.00017 -0.00012 3.10386 D72 -0.02450 0.00002 -0.00008 -0.00009 -0.00017 -0.02466 D73 2.86390 0.00002 0.00001 -0.00030 -0.00029 2.86361 D74 -0.27763 -0.00000 0.00001 -0.00031 -0.00030 -0.27793 D75 -0.29148 -0.00001 0.00014 -0.00038 -0.00024 -0.29172 D76 2.85017 -0.00003 0.00014 -0.00040 -0.00026 2.84992 D77 3.13185 -0.00002 0.00001 -0.00004 -0.00003 3.13181 D78 -0.02885 -0.00001 -0.00008 0.00011 0.00003 -0.02881 D79 -0.00981 -0.00000 0.00001 -0.00002 -0.00002 -0.00983 D80 3.11268 0.00001 -0.00008 0.00013 0.00005 3.11273 D81 -3.13501 0.00002 0.00000 0.00001 0.00002 -3.13499 D82 -0.00224 0.00001 0.00006 -0.00009 -0.00004 -0.00228 D83 0.00665 0.00000 -0.00000 -0.00000 0.00000 0.00665 D84 3.13942 -0.00001 0.00005 -0.00011 -0.00006 3.13936 D85 0.00633 0.00000 -0.00002 0.00008 0.00006 0.00639 D86 3.13823 0.00001 -0.00004 0.00009 0.00004 3.13827 D87 -3.11640 -0.00001 0.00006 -0.00008 -0.00001 -3.11641 D88 0.01549 -0.00001 0.00004 -0.00007 -0.00002 0.01547 D89 3.13820 0.00000 0.00001 -0.00010 -0.00009 3.13810 D90 0.00041 -0.00000 0.00003 -0.00010 -0.00008 0.00033 D91 0.00627 -0.00000 0.00003 -0.00011 -0.00008 0.00619 D92 -3.13152 -0.00001 0.00005 -0.00011 -0.00006 -3.13158 D93 -3.14130 -0.00000 0.00001 0.00007 0.00008 -3.14123 D94 0.00397 0.00000 -0.00004 0.00011 0.00007 0.00404 D95 -0.00352 0.00000 -0.00002 0.00008 0.00006 -0.00346 D96 -3.14143 0.00001 -0.00007 0.00012 0.00005 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 D98 -3.13280 0.00001 -0.00004 0.00008 0.00004 -3.13276 D99 3.13783 -0.00001 0.00004 -0.00006 -0.00001 3.13781 D100 0.00510 0.00000 0.00000 0.00004 0.00004 0.00514 D101 -3.12578 -0.00001 0.00007 -0.00009 -0.00003 -3.12582 D102 0.01593 -0.00001 -0.00007 0.00011 0.00004 0.01597 D103 0.00033 0.00000 -0.00014 0.00021 0.00007 0.00040 D104 -3.14114 0.00001 -0.00028 0.00041 0.00014 -3.14100 D105 -0.01349 0.00003 -0.00022 0.00035 0.00011 -0.01338 D106 3.12599 0.00000 0.00001 -0.00000 -0.00001 3.12599 D107 -3.13923 0.00001 -0.00003 0.00004 0.00001 -3.13922 D108 0.00026 -0.00001 0.00020 -0.00031 -0.00011 0.00015 D109 3.14063 0.00000 0.00004 -0.00003 0.00002 3.14065 D110 -0.00058 0.00000 0.00001 -0.00002 -0.00001 -0.00059 D111 -0.00108 -0.00000 0.00015 -0.00023 -0.00006 -0.00114 D112 3.14090 -0.00000 0.00012 -0.00022 -0.00009 3.14081 D113 -3.14100 -0.00000 0.00004 -0.00007 -0.00004 -3.14103 D114 0.00078 -0.00000 -0.00002 -0.00002 -0.00003 0.00075 D115 0.00021 -0.00000 0.00007 -0.00008 -0.00001 0.00021 D116 -3.14119 -0.00000 0.00001 -0.00003 -0.00001 -3.14120 D117 0.00037 -0.00000 -0.00001 -0.00002 -0.00003 0.00034 D118 -3.14049 -0.00000 -0.00000 -0.00001 -0.00002 -3.14051 D119 -3.14141 -0.00000 0.00003 -0.00007 -0.00003 -3.14144 D120 0.00091 -0.00000 0.00004 -0.00007 -0.00002 0.00089 D121 3.13890 -0.00001 0.00010 -0.00012 -0.00002 3.13887 D122 -0.00062 0.00001 -0.00013 0.00022 0.00009 -0.00053 D123 -0.00341 -0.00001 0.00009 -0.00013 -0.00004 -0.00345 D124 3.14026 0.00001 -0.00014 0.00022 0.00008 3.14033 Item Value Threshold Converged? Maximum Force 0.000791 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.004523 0.000006 NO RMS Displacement 0.000693 0.000004 NO Predicted change in Energy=-7.865005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979707 7.941751 6.680901 2 9 0 -1.992044 10.825575 2.809427 3 9 0 2.382426 9.366749 -0.036012 4 8 0 1.068046 8.406577 4.472757 5 7 0 1.119384 11.177935 5.102982 6 7 0 2.123395 10.896209 5.958049 7 7 0 2.714348 12.582072 4.572608 8 7 0 -0.496259 7.382258 6.482434 9 7 0 3.787788 4.276720 11.976743 10 6 0 3.053325 11.763468 5.600699 11 6 0 1.488609 12.179715 4.286009 12 6 0 -0.109304 10.418160 5.122196 13 6 0 -0.062497 9.183970 4.181883 14 6 0 -1.365091 8.340497 4.371603 15 6 0 -1.385485 7.122653 3.440855 16 6 0 -1.487639 7.883939 5.798759 17 6 0 -2.193748 7.249223 8.036358 18 6 0 -0.870116 7.024074 7.758998 19 6 0 2.998155 4.744466 11.263254 20 6 0 0.123246 6.443661 8.671919 21 6 0 -0.114292 6.373235 10.052270 22 6 0 0.822203 5.814149 10.905192 23 6 0 2.026845 5.318402 10.386723 24 6 0 2.279597 5.390108 9.010512 25 6 0 1.333276 5.948420 8.166308 26 6 0 0.064756 9.646116 2.735845 27 6 0 1.179366 9.287840 1.977213 28 6 0 1.297172 9.727661 0.668085 29 6 0 0.338492 10.524041 0.062358 30 6 0 -0.778276 10.888476 0.806944 31 6 0 -0.894201 10.448711 2.115152 32 1 0 4.008729 11.809749 6.106263 33 1 0 0.841280 12.581543 3.518939 34 1 0 0.879744 7.960388 5.322541 35 1 0 -2.220405 8.981405 4.140330 36 1 0 -2.743742 7.030555 8.940499 37 1 0 -1.031889 6.774334 10.469957 38 1 0 0.631219 5.766739 11.971807 39 1 0 3.211785 5.006145 8.610135 40 1 0 1.523716 5.997258 7.100013 41 1 0 1.948165 8.665685 2.418222 42 1 0 0.464436 10.848869 -0.964290 43 1 0 -1.561088 11.509217 0.385239 44 1 0 -0.935211 11.076862 4.849087 45 1 0 -0.253637 10.087950 6.152318 46 1 0 -0.506703 6.498037 3.617546 47 1 0 -2.282187 6.523454 3.617770 48 1 0 -1.385341 7.437989 2.394564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927497 0.000000 3 F 8.712062 5.418551 0.000000 4 O 4.634249 4.240562 4.793593 0.000000 5 N 5.455755 3.881435 5.593293 2.842577 0.000000 6 N 5.940790 5.182244 6.191536 3.085145 1.348535 7 N 7.641972 5.323929 5.629197 4.489436 2.190161 8 N 2.553416 5.252121 7.396971 2.745010 4.349754 9 N 9.342236 12.662292 13.122108 8.986797 10.099294 10 C 7.222868 5.841797 6.161727 4.059839 2.081033 11 C 6.607699 4.016085 5.233694 3.801093 1.344371 12 C 4.098948 3.009916 5.824199 2.419584 1.444750 13 C 4.037117 2.881259 4.878699 1.402524 2.494226 14 C 2.845846 3.001512 5.875726 2.436135 3.841690 15 C 3.702751 3.805029 5.596582 2.955181 5.048004 16 C 1.734296 4.224187 7.156863 2.926253 4.258062 17 C 1.713065 6.336544 9.517797 4.967698 5.917459 18 C 2.540629 6.341008 8.765235 4.057976 5.316681 19 C 8.182630 11.547691 12.223667 7.952812 9.103201 20 C 3.979541 7.618690 9.459197 4.730607 6.011901 21 C 4.694356 8.706782 10.815182 6.055028 7.007322 22 C 6.068430 9.928534 11.608842 6.939549 7.907222 23 C 6.758745 10.192931 11.187000 6.740261 7.942011 24 C 6.292714 9.286801 9.882502 5.581949 7.079112 25 C 4.978115 7.971234 8.947835 4.444683 6.064450 26 C 5.266600 2.372122 3.623925 2.357946 3.010324 27 C 6.421411 3.621472 2.346627 2.648916 3.653285 28 C 7.591780 4.075501 1.343051 4.034017 4.669391 29 C 7.841159 3.615067 2.350887 4.946465 5.142495 30 C 6.930574 2.342462 3.607806 4.796552 4.705405 31 C 5.610726 1.352518 4.066256 3.684973 3.676060 32 H 8.008112 6.917153 6.807397 4.785136 3.123151 33 H 6.791584 3.408014 5.034650 4.288534 2.134630 34 H 4.091558 4.772023 5.740210 0.978098 3.233921 35 H 2.848143 2.285697 6.227069 3.354824 4.111647 36 H 2.447803 7.249639 10.597790 6.031905 6.844782 37 H 4.417443 8.718839 11.346962 6.560514 7.268019 38 H 6.764847 10.789927 12.657588 7.962117 8.757860 39 H 7.118588 9.725935 9.718980 5.768574 7.400626 40 H 4.923162 7.354070 7.938118 3.593734 5.566959 41 H 6.555794 4.510367 2.589081 2.250080 3.769113 42 H 8.874818 4.502863 2.595586 5.990878 6.111385 43 H 7.373917 2.555343 4.507652 5.765980 5.436155 44 H 4.167064 2.310899 6.147796 3.359327 2.072689 45 H 3.509562 3.839410 6.764938 2.719335 2.043125 46 H 4.193352 4.646168 5.470381 2.617966 5.172245 47 H 3.446864 4.387009 6.572144 3.937159 5.953212 48 H 4.600920 3.466402 4.880972 3.357999 5.253225 6 7 8 9 10 6 N 0.000000 7 N 2.260709 0.000000 8 N 4.414230 6.402616 0.000000 9 N 9.100138 11.178208 7.627900 0.000000 10 C 1.320835 1.357199 5.707188 9.861276 0.000000 11 C 2.201376 1.321540 5.637337 11.264587 2.085667 12 C 2.431487 3.599663 3.349131 9.994470 3.470020 13 C 3.296158 4.405750 2.954124 9.983268 4.286630 14 C 4.606301 5.888394 2.475621 10.045128 5.722744 15 C 5.734826 6.920603 3.179515 10.378992 6.775331 16 C 4.705180 6.421261 1.304580 8.888737 5.975811 17 C 6.021429 8.032823 2.305179 7.755074 7.337753 18 C 5.215167 7.341172 1.377564 6.858090 6.520237 19 C 8.170334 10.308897 6.482679 1.162485 9.018534 20 C 5.584879 7.822931 2.461422 5.389467 6.805740 21 C 6.498245 8.750860 3.729311 4.829616 7.674952 22 C 7.210732 9.459736 4.874228 3.508077 8.277073 23 C 7.122810 9.329389 5.086161 2.591174 8.093118 24 C 6.297546 8.462171 4.250320 3.508960 7.269470 25 C 5.475520 7.669901 2.870283 4.831006 6.584504 26 C 4.022851 4.360491 4.413243 11.317490 4.649958 27 C 4.396032 4.465894 5.170684 11.485024 4.771803 28 C 5.480134 5.039976 6.521040 12.798502 5.617763 29 C 6.171187 5.497503 7.196178 13.888096 6.291241 30 C 5.912160 5.408042 6.677146 13.759675 6.198940 31 C 4.906526 4.859213 5.351135 12.540553 5.427760 32 H 2.100239 2.150349 6.327645 9.552898 1.081912 33 H 3.230081 2.149094 6.132200 12.214190 3.145809 34 H 3.251090 5.028731 1.890230 8.142759 4.389219 35 H 5.083226 6.124007 3.318946 10.938090 6.138793 36 H 6.894005 8.926844 3.349172 7.711242 8.195163 37 H 6.877716 9.085308 4.069006 5.633628 8.080228 38 H 8.043838 10.273087 5.832180 3.490574 9.078456 39 H 6.550650 8.599054 4.891075 3.492548 7.398866 40 H 5.065908 7.152982 2.525852 5.645243 6.151164 41 H 4.187638 4.535030 4.913269 10.677666 4.576657 42 H 7.118508 6.222808 8.270068 14.889867 7.116032 43 H 6.708756 6.079839 7.439183 14.672507 6.968391 44 H 3.258451 3.957447 4.063323 10.924839 4.116402 45 H 2.518195 4.186295 2.736533 9.166648 3.748018 46 H 5.633763 6.950021 2.998256 9.656763 6.658186 47 H 6.633781 7.911001 3.483301 10.571889 7.736759 48 H 6.080209 6.929136 4.183808 11.339005 6.977881 11 12 13 14 15 11 C 0.000000 12 C 2.521033 0.000000 13 C 3.375094 1.552290 0.000000 14 C 4.784403 2.541077 1.563390 0.000000 15 C 5.877803 3.913554 2.558993 1.532923 0.000000 16 C 5.440602 2.963076 2.517022 1.503409 2.479860 17 C 7.206568 4.783243 4.810661 3.912542 4.667758 18 C 6.648749 4.364789 4.255955 3.667754 4.349906 19 C 10.307453 8.919625 8.900708 8.914270 9.276960 20 C 7.348655 5.333972 5.263479 4.930097 5.486468 21 C 8.338720 6.377074 6.508791 6.140407 6.774095 22 C 9.207502 7.450347 7.572402 7.338561 7.893186 23 C 9.197066 7.634521 7.603158 7.537902 7.946345 24 C 8.309353 6.790225 6.572248 6.596061 6.888803 25 C 7.342335 5.596985 5.319080 5.234788 5.576773 26 C 3.293857 2.514164 1.523417 2.534720 2.994678 27 C 3.713369 3.581789 2.532505 3.620058 3.661795 28 C 4.374768 4.721659 3.806715 4.767380 4.655208 29 C 4.680091 5.080717 4.350525 5.122465 5.094681 30 C 4.348558 4.392051 3.848102 4.420785 4.635473 31 C 3.658794 3.107942 2.561773 3.123760 3.614071 32 H 3.130687 4.456804 5.212757 6.627419 7.626979 33 H 1.081155 2.855568 3.577682 4.856086 5.896105 34 H 4.387235 2.656878 1.919915 2.467397 3.061667 35 H 4.899713 2.735886 2.167793 1.093532 2.154372 36 H 8.129631 5.744177 5.871174 4.948882 5.665636 37 H 8.591405 6.536603 6.803376 6.305062 7.046604 38 H 10.046534 8.312717 8.534730 8.268772 8.870329 39 H 8.551462 7.244671 6.912637 7.073249 7.234359 40 H 6.792835 5.111056 4.602900 4.613046 4.808264 41 H 4.006023 3.823064 2.724313 3.859936 3.813128 42 H 5.512324 6.128621 5.434394 6.173398 6.059059 43 H 4.996622 5.073149 4.697559 5.096106 5.348792 44 H 2.721809 1.091145 2.188568 2.810779 4.221567 45 H 3.300607 1.091339 2.176310 2.731275 4.174457 46 H 6.058842 4.217731 2.780293 2.167969 1.092530 47 H 6.830720 4.706745 3.510498 2.170479 1.092893 48 H 5.858423 4.236704 2.827167 2.173388 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.430700 0.000000 18 C 2.227833 1.370993 0.000000 19 C 7.735589 6.606249 5.695608 0.000000 20 C 3.595052 2.534035 1.468698 4.226983 0.000000 21 C 4.718121 3.025788 2.500791 3.715737 1.402410 22 C 5.974534 4.402909 3.771790 2.450959 2.423290 23 C 6.323210 5.202469 4.266924 1.428689 2.798294 24 C 5.543159 4.941265 3.762556 2.451127 2.423730 25 C 4.160419 3.761500 2.485533 3.716504 1.401813 26 C 3.859617 6.240303 5.742922 10.263903 6.745081 27 C 4.867039 7.228216 6.538658 10.496704 7.350090 28 C 6.121953 8.521774 7.892248 11.831449 8.730642 29 C 6.573522 8.984506 8.541005 12.881667 9.529972 30 C 5.869298 8.216578 7.954438 12.702153 9.078929 31 C 4.527603 6.854650 6.601645 11.461964 7.750279 32 H 6.761405 7.936900 7.031170 8.805341 7.104538 33 H 5.717423 7.619193 7.196696 11.227034 8.046264 34 H 2.416015 4.161359 3.142454 7.079681 3.753809 35 H 2.119379 4.263825 4.330033 9.793931 5.698083 36 H 3.489496 1.080638 2.215052 6.602331 2.938741 37 H 4.822760 2.738217 2.727240 4.581588 2.162550 38 H 6.861386 5.066158 4.645714 2.673851 3.406688 39 H 6.186284 5.880510 4.632320 2.674538 3.407248 40 H 3.784321 4.032828 2.686828 4.590864 2.152087 41 H 4.883022 7.122167 6.257914 9.732062 6.883055 42 H 7.638078 10.051620 9.617996 13.899507 10.600886 43 H 6.515692 8.779945 8.658307 13.597050 9.857277 44 H 3.376657 5.137454 4.989680 9.834233 6.099256 45 H 2.550575 3.920716 3.514087 8.077664 4.446490 46 H 2.764173 4.789186 4.190514 8.591617 5.093768 47 H 2.690528 4.478670 4.403900 9.460457 5.597937 48 H 3.434805 5.702543 5.404992 10.252988 6.532205 21 22 23 24 25 21 C 0.000000 22 C 1.384585 0.000000 23 C 2.410186 1.402047 0.000000 24 C 2.789713 2.427678 1.401065 0.000000 25 C 2.415114 2.789392 2.410021 1.385610 0.000000 26 C 8.017099 9.055160 9.006378 7.898770 6.691191 27 C 8.681879 9.586600 9.337800 8.116040 7.034224 28 C 10.065154 10.969937 10.697005 9.453867 8.396864 29 C 10.827397 11.831487 11.685107 10.497362 9.359482 30 C 10.310399 11.414242 11.430949 10.338334 9.111698 31 C 8.956317 10.084146 10.162257 9.121866 7.863254 32 H 7.882002 8.314498 8.024200 7.255091 6.764393 33 H 9.063146 10.017720 10.066044 9.162034 8.114088 34 H 5.086993 5.981274 5.825965 4.708190 3.512936 35 H 6.796271 8.065503 8.394889 7.540962 6.167346 36 H 2.929524 4.249191 5.270818 5.284874 4.288644 37 H 1.085047 2.132849 3.388587 3.874532 3.403372 38 H 2.146683 1.084616 2.158996 3.410025 3.873979 39 H 3.874464 3.410316 2.158207 1.084760 2.147942 40 H 3.397094 3.873633 3.393589 2.142427 1.084268 41 H 8.233331 9.023730 8.643350 7.368686 6.387653 42 H 11.905075 12.898100 12.722920 11.514754 10.398899 43 H 11.041876 12.197675 12.297526 11.251209 9.992240 44 H 7.061949 8.213468 8.520507 7.745425 6.515436 45 H 5.387778 6.481715 6.773432 6.054442 4.869309 46 H 6.447886 7.439319 7.323398 6.170498 4.937493 47 H 6.791548 7.952790 8.114101 7.153741 5.838788 48 H 7.835160 8.940967 8.944846 7.835582 6.551544 26 27 28 29 30 26 C 0.000000 27 C 1.395077 0.000000 28 C 2.408554 1.386051 0.000000 29 C 2.827227 2.429389 1.385710 0.000000 30 C 2.444344 2.786383 2.382070 1.390824 0.000000 31 C 1.396072 2.380406 2.723239 2.395656 1.385005 32 H 5.621028 5.604852 6.423504 7.186965 7.200481 33 H 3.135755 3.652355 4.059538 4.053894 3.583902 34 H 3.193256 3.611526 4.996145 5.876631 5.631460 35 H 2.763400 4.041216 4.998673 5.055446 4.102209 36 H 7.295652 8.305026 9.593550 10.026265 9.214191 37 H 8.322634 9.128749 10.498731 11.147033 10.505441 38 H 10.033615 10.610868 11.996105 12.827805 12.364183 39 H 8.120369 8.152256 9.435815 10.572013 10.555197 40 H 5.872707 6.098326 7.438879 8.451337 8.296137 41 H 2.146941 1.082874 2.148154 3.405088 3.869172 42 H 3.911183 3.405933 2.148303 1.084150 2.164063 43 H 3.411725 3.870270 3.379881 2.164077 1.084413 44 H 2.740942 3.989950 4.927947 4.984045 4.049573 45 H 3.459607 4.486109 5.710659 6.134199 5.430387 46 H 3.318789 3.649181 4.731147 5.437133 5.220075 47 H 4.004616 4.723940 5.637322 5.959329 5.405174 48 H 2.663658 3.189648 3.926729 4.234914 3.846417 31 32 33 34 35 31 C 0.000000 32 H 6.466847 0.000000 33 H 3.087310 4.162048 0.000000 34 H 4.430122 5.022185 4.960799 0.000000 35 H 2.830751 7.118043 4.766659 3.471459 0.000000 36 H 7.854295 8.744681 8.547465 5.204215 5.207813 37 H 9.128130 8.354942 9.249274 5.617557 6.807930 38 H 11.018231 9.073596 10.859864 7.006182 8.932966 39 H 9.416233 7.293389 9.430070 4.997423 8.080256 40 H 7.107081 6.399052 7.526128 2.725433 5.628792 41 H 3.368987 5.266185 4.215532 3.173962 4.521317 42 H 3.389540 7.967309 4.821152 6.931093 6.062420 43 H 2.135886 7.990200 4.091617 6.552008 4.574411 44 H 2.805469 5.153655 2.681284 3.637393 2.558320 45 H 4.103556 4.597225 3.788341 2.549432 3.023361 46 H 4.244428 7.402507 6.231839 2.639642 3.062221 47 H 4.426287 8.585635 6.816616 3.868958 2.513645 48 H 3.063289 7.873054 5.716485 3.738524 2.475311 36 37 38 39 40 36 H 0.000000 37 H 2.309833 0.000000 38 H 4.709185 2.456976 0.000000 39 H 6.298863 4.959254 4.305655 0.000000 40 H 4.760912 4.300173 4.958232 2.472316 0.000000 41 H 8.199252 8.791380 10.070214 7.302654 5.405536 42 H 11.089489 12.230405 13.899585 11.547942 9.470648 43 H 9.728800 11.153506 13.116052 11.520381 9.218780 44 H 6.031835 7.079213 9.021321 8.258126 6.075801 45 H 4.829311 5.497975 7.302212 6.623802 4.559701 46 H 5.798426 6.878059 8.463057 6.401471 4.062137 47 H 5.366715 6.969839 8.879780 7.576916 5.185345 48 H 6.697799 8.110322 9.928906 8.104366 5.716605 41 42 43 44 45 41 H 0.000000 42 H 4.290586 0.000000 43 H 4.953136 2.521911 0.000000 44 H 4.476241 5.983840 4.528200 0.000000 45 H 4.562262 7.193103 6.081827 1.772258 0.000000 46 H 3.487614 6.392657 6.055697 4.760877 4.401884 47 H 4.891211 6.873749 5.985572 4.905508 4.821264 48 H 3.552472 5.132025 4.543476 4.412335 4.735373 46 47 48 46 H 0.000000 47 H 1.775667 0.000000 48 H 1.775162 1.771141 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301952 0.0728578 0.0657572 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7670279296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000299 0.000155 -0.000254 Rot= 1.000000 -0.000007 0.000002 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1981 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3049 2477. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75179364 A.U. after 7 cycles NFock= 7 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 -0.000035113 -0.000005558 -0.000001046 2 9 -0.000046507 0.000073043 -0.000028256 3 9 0.000061418 -0.000024211 -0.000037482 4 8 0.000048859 0.000049497 0.000072908 5 7 -0.000012616 0.000042895 0.000017264 6 7 0.000017890 0.000035748 -0.000003105 7 7 0.000076779 0.000051883 0.000050831 8 7 -0.000248353 -0.000213779 0.000148520 9 7 0.000033627 0.000011667 0.000007195 10 6 0.000041676 -0.000009666 -0.000023997 11 6 -0.000052308 -0.000008975 -0.000033456 12 6 -0.000029398 0.000018175 0.000025916 13 6 0.000000976 0.000052535 -0.000094787 14 6 -0.000034886 -0.000071419 0.000116584 15 6 -0.000041974 -0.000010232 -0.000004645 16 6 0.000013870 -0.000060241 0.000013781 17 6 -0.000032184 0.000012495 0.000026970 18 6 -0.000017118 -0.000000934 -0.000045323 19 6 -0.000041682 -0.000050652 -0.000000836 20 6 -0.000007716 -0.000000810 0.000003601 21 6 0.000001024 -0.000005528 -0.000006750 22 6 0.000015529 -0.000008204 0.000010969 23 6 0.000009023 0.000023505 -0.000008988 24 6 0.000007309 -0.000005075 0.000008758 25 6 -0.000006506 -0.000008733 -0.000012677 26 6 -0.000012148 0.000045753 -0.000039256 27 6 -0.000000368 -0.000004922 0.000006291 28 6 -0.000062845 0.000024844 0.000039049 29 6 -0.000000127 0.000004097 -0.000007285 30 6 -0.000003632 0.000006250 0.000010034 31 6 0.000056036 -0.000117243 -0.000005048 32 1 0.000003314 0.000000574 -0.000002459 33 1 0.000012923 0.000033952 0.000013596 34 1 0.000300907 0.000087518 -0.000158633 35 1 0.000006422 -0.000051690 0.000007004 36 1 -0.000002565 0.000012549 0.000000019 37 1 0.000004387 -0.000010998 0.000006253 38 1 0.000000126 -0.000001477 -0.000002019 39 1 -0.000004475 -0.000000699 -0.000000647 40 1 -0.000012292 -0.000000915 0.000018003 41 1 -0.000000780 0.000007409 -0.000015801 42 1 0.000001644 0.000001479 0.000000478 43 1 0.000000206 0.000001115 0.000007241 44 1 0.000019189 0.000051049 -0.000032551 45 1 0.000014321 0.000056396 -0.000040447 46 1 -0.000032744 -0.000025016 -0.000028166 47 1 -0.000008875 0.000003629 0.000009583 48 1 -0.000000244 -0.000011080 0.000012812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300907 RMS 0.000052396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803799 RMS 0.000120656 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.85D-07 DEPred=-7.87D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 4.04D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00329 0.00485 0.00663 0.00797 Eigenvalues --- 0.00854 0.01164 0.01280 0.01510 0.01573 Eigenvalues --- 0.01799 0.01802 0.02009 0.02075 0.02079 Eigenvalues --- 0.02120 0.02143 0.02150 0.02178 0.02183 Eigenvalues --- 0.02183 0.02196 0.02211 0.02213 0.02219 Eigenvalues --- 0.02237 0.02245 0.02251 0.02260 0.02267 Eigenvalues --- 0.02269 0.02356 0.02476 0.02504 0.02801 Eigenvalues --- 0.03023 0.04174 0.04528 0.05022 0.05404 Eigenvalues --- 0.05565 0.05622 0.05776 0.05914 0.06263 Eigenvalues --- 0.06957 0.07414 0.08593 0.09586 0.12727 Eigenvalues --- 0.15476 0.15713 0.15889 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16014 0.16031 0.16266 0.17205 Eigenvalues --- 0.18671 0.19145 0.20844 0.21837 0.22031 Eigenvalues --- 0.22354 0.22887 0.23167 0.23351 0.23599 Eigenvalues --- 0.23887 0.24150 0.24597 0.24937 0.24987 Eigenvalues --- 0.24995 0.25006 0.25156 0.25664 0.25872 Eigenvalues --- 0.27123 0.27701 0.29161 0.29641 0.30457 Eigenvalues --- 0.30840 0.32231 0.33488 0.34379 0.34457 Eigenvalues --- 0.34516 0.34583 0.34596 0.34766 0.35328 Eigenvalues --- 0.35418 0.35444 0.35455 0.35481 0.35493 Eigenvalues --- 0.35649 0.35812 0.35870 0.35930 0.36041 Eigenvalues --- 0.38552 0.38955 0.40963 0.41723 0.42442 Eigenvalues --- 0.42968 0.43097 0.45520 0.45966 0.46491 Eigenvalues --- 0.46757 0.46884 0.47029 0.47478 0.47720 Eigenvalues --- 0.47757 0.48111 0.49164 0.50893 0.52314 Eigenvalues --- 0.52983 0.53994 0.54541 0.56791 0.59617 Eigenvalues --- 0.63296 0.64150 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.88780272D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16354 1.97182 0.84324 -0.74594 -0.67955 RFO-DIIS coefs: -0.44212 0.21960 0.01890 -0.13863 -0.21086 Iteration 1 RMS(Cart)= 0.02375270 RMS(Int)= 0.00005070 Iteration 2 RMS(Cart)= 0.00013615 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27734 0.00008 -0.00114 0.00077 -0.00037 3.27698 R2 3.23722 -0.00004 0.00033 -0.00043 -0.00010 3.23712 R3 2.55589 0.00004 0.00035 -0.00027 0.00008 2.55597 R4 2.53800 0.00008 -0.00059 0.00089 0.00030 2.53830 R5 2.65039 0.00019 -0.00117 0.00183 0.00067 2.65105 R6 1.84834 -0.00024 0.00089 -0.00104 -0.00015 1.84819 R7 2.54836 0.00004 -0.00022 0.00033 0.00011 2.54847 R8 2.54049 0.00007 0.00023 -0.00034 -0.00012 2.54038 R9 2.73018 0.00015 -0.00085 0.00102 0.00016 2.73034 R10 2.49602 0.00002 0.00016 -0.00003 0.00013 2.49614 R11 2.56473 -0.00002 -0.00025 0.00005 -0.00020 2.56453 R12 2.49735 0.00010 -0.00043 0.00080 0.00037 2.49772 R13 2.46530 0.00000 0.00047 -0.00045 0.00002 2.46532 R14 2.60322 0.00003 -0.00007 -0.00017 -0.00024 2.60298 R15 2.19678 0.00002 -0.00022 0.00014 -0.00007 2.19671 R16 2.04452 0.00000 0.00001 0.00005 0.00006 2.04457 R17 2.04309 -0.00000 0.00008 0.00001 0.00009 2.04317 R18 2.93340 0.00019 -0.00026 0.00024 -0.00002 2.93338 R19 2.06197 0.00002 0.00020 0.00000 0.00020 2.06216 R20 2.06233 -0.00006 0.00015 0.00004 0.00019 2.06253 R21 2.95438 0.00065 -0.00007 0.00094 0.00087 2.95525 R22 2.87884 0.00007 -0.00014 0.00066 0.00052 2.87936 R23 2.89680 0.00004 -0.00006 0.00032 0.00027 2.89707 R24 2.84103 0.00028 0.00068 -0.00084 -0.00016 2.84087 R25 2.06648 -0.00004 0.00018 -0.00009 0.00008 2.06656 R26 2.06458 -0.00002 0.00000 -0.00000 0.00000 2.06458 R27 2.06527 0.00001 0.00002 0.00011 0.00014 2.06540 R28 2.06505 -0.00002 0.00011 -0.00029 -0.00018 2.06487 R29 2.59080 -0.00002 -0.00017 0.00033 0.00016 2.59096 R30 2.04211 -0.00000 -0.00002 -0.00002 -0.00004 2.04207 R31 2.77544 0.00004 -0.00011 0.00009 -0.00002 2.77542 R32 2.69983 0.00001 0.00026 0.00003 0.00029 2.70012 R33 2.65017 0.00002 -0.00018 -0.00003 -0.00021 2.64996 R34 2.64904 -0.00001 -0.00022 -0.00021 -0.00043 2.64862 R35 2.61649 0.00003 -0.00020 0.00038 0.00018 2.61667 R36 2.05044 -0.00001 0.00010 -0.00008 0.00002 2.05046 R37 2.64948 -0.00000 -0.00009 -0.00022 -0.00031 2.64917 R38 2.04963 -0.00000 0.00007 -0.00010 -0.00003 2.04960 R39 2.64763 -0.00001 -0.00018 -0.00002 -0.00020 2.64743 R40 2.61842 0.00001 -0.00007 0.00024 0.00018 2.61860 R41 2.04990 -0.00000 0.00007 -0.00015 -0.00008 2.04982 R42 2.04897 -0.00002 0.00005 -0.00006 -0.00002 2.04895 R43 2.63631 0.00002 -0.00030 0.00028 -0.00002 2.63630 R44 2.63819 0.00000 0.00018 -0.00008 0.00010 2.63829 R45 2.61926 -0.00001 0.00019 -0.00025 -0.00006 2.61920 R46 2.04634 -0.00001 0.00002 -0.00013 -0.00011 2.04623 R47 2.61861 -0.00002 -0.00008 -0.00016 -0.00024 2.61837 R48 2.62828 -0.00001 0.00018 -0.00009 0.00010 2.62837 R49 2.04875 0.00000 -0.00005 -0.00000 -0.00005 2.04869 R50 2.61728 -0.00000 -0.00022 0.00016 -0.00006 2.61722 R51 2.04924 -0.00000 0.00006 -0.00005 0.00001 2.04926 A1 1.56506 0.00009 0.00064 -0.00069 -0.00006 1.56501 A2 1.85236 0.00044 -0.00262 0.00658 0.00396 1.85631 A3 1.91402 -0.00006 -0.00024 -0.00013 -0.00037 1.91365 A4 2.11166 0.00001 0.00145 -0.00026 0.00118 2.11285 A5 2.25690 0.00005 -0.00106 0.00032 -0.00075 2.25615 A6 1.78796 0.00006 0.00034 0.00027 0.00061 1.78857 A7 1.78472 0.00000 0.00042 -0.00006 0.00036 1.78508 A8 1.95993 0.00008 0.00070 -0.00077 -0.00007 1.95986 A9 2.00990 -0.00001 -0.00046 -0.00013 -0.00059 2.00932 A10 2.12162 0.00001 0.00015 0.00018 0.00033 2.12195 A11 2.15164 -0.00000 0.00030 -0.00005 0.00025 2.15189 A12 1.92817 0.00001 -0.00006 0.00005 -0.00001 1.92816 A13 2.14560 0.00002 0.00009 0.00017 0.00025 2.14585 A14 2.20936 -0.00003 0.00001 -0.00024 -0.00024 2.20912 A15 1.96538 0.00014 0.00018 0.00052 0.00070 1.96608 A16 1.89961 -0.00009 -0.00034 -0.00130 -0.00164 1.89798 A17 1.85891 -0.00005 0.00062 -0.00003 0.00059 1.85950 A18 1.92962 -0.00001 -0.00080 0.00047 -0.00033 1.92929 A19 1.91261 -0.00002 0.00015 0.00020 0.00035 1.91296 A20 1.89527 0.00002 0.00025 0.00010 0.00035 1.89561 A21 1.91705 -0.00010 0.00062 -0.00087 -0.00026 1.91679 A22 1.92559 0.00034 0.00079 0.00156 0.00235 1.92795 A23 1.87305 -0.00014 -0.00050 0.00022 -0.00028 1.87277 A24 1.90744 0.00005 0.00048 -0.00082 -0.00034 1.90710 A25 1.91380 0.00006 -0.00036 -0.00038 -0.00074 1.91306 A26 1.92672 -0.00021 -0.00105 0.00030 -0.00075 1.92597 A27 1.94553 -0.00010 -0.00079 0.00249 0.00170 1.94723 A28 1.92512 0.00080 0.00134 0.00223 0.00357 1.92868 A29 1.88579 -0.00028 -0.00082 -0.00148 -0.00229 1.88350 A30 1.91137 -0.00043 -0.00022 -0.00129 -0.00152 1.90985 A31 1.90372 0.00015 -0.00000 -0.00055 -0.00055 1.90317 A32 1.89125 -0.00015 0.00051 -0.00154 -0.00103 1.89022 A33 1.92336 0.00007 -0.00108 0.00155 0.00047 1.92383 A34 1.92645 -0.00003 0.00070 -0.00090 -0.00020 1.92625 A35 1.93060 0.00000 0.00012 0.00010 0.00022 1.93082 A36 1.89687 -0.00002 0.00021 -0.00057 -0.00036 1.89651 A37 1.89623 -0.00003 -0.00031 0.00019 -0.00012 1.89611 A38 1.88947 0.00000 0.00038 -0.00041 -0.00003 1.88944 A39 1.98236 -0.00013 -0.00071 0.00089 0.00017 1.98253 A40 2.14463 -0.00040 0.00203 -0.00233 -0.00031 2.14431 A41 2.15594 0.00053 -0.00133 0.00136 0.00002 2.15595 A42 1.92759 -0.00005 -0.00031 0.00034 0.00002 1.92761 A43 2.10634 0.00002 0.00006 -0.00038 -0.00032 2.10602 A44 2.24901 0.00003 0.00025 -0.00000 0.00025 2.24926 A45 1.98973 0.00001 -0.00032 0.00028 -0.00004 1.98969 A46 2.08887 -0.00001 0.00025 -0.00043 -0.00017 2.08870 A47 2.20451 0.00000 0.00007 0.00013 0.00020 2.20471 A48 2.11425 0.00007 -0.00036 0.00071 0.00035 2.11460 A49 2.09352 -0.00004 0.00038 -0.00050 -0.00012 2.09340 A50 2.07542 -0.00002 -0.00002 -0.00021 -0.00023 2.07519 A51 2.10835 0.00000 0.00004 0.00009 0.00013 2.10848 A52 2.09852 0.00001 -0.00017 0.00004 -0.00013 2.09839 A53 2.07616 -0.00001 0.00012 -0.00012 0.00000 2.07616 A54 2.08992 0.00000 0.00019 -0.00002 0.00017 2.09009 A55 2.09941 -0.00000 0.00022 -0.00010 0.00012 2.09954 A56 2.09381 -0.00000 -0.00041 0.00012 -0.00029 2.09352 A57 2.09359 0.00001 0.00018 0.00004 0.00022 2.09382 A58 2.09503 -0.00000 0.00022 -0.00005 0.00017 2.09520 A59 2.09455 -0.00001 -0.00040 0.00001 -0.00039 2.09416 A60 2.08964 0.00000 0.00036 -0.00010 0.00026 2.08990 A61 2.09377 -0.00000 -0.00041 0.00014 -0.00028 2.09349 A62 2.09978 -0.00000 0.00005 -0.00003 0.00002 2.09979 A63 2.10845 0.00002 -0.00016 0.00023 0.00006 2.10852 A64 2.08335 -0.00002 0.00027 -0.00049 -0.00022 2.08313 A65 2.09135 -0.00000 -0.00011 0.00026 0.00015 2.09150 A66 2.10018 -0.00007 -0.00037 0.00025 -0.00013 2.10005 A67 2.14009 0.00010 0.00006 0.00020 0.00025 2.14035 A68 2.04280 -0.00003 0.00032 -0.00046 -0.00014 2.04267 A69 2.09443 0.00002 -0.00013 0.00017 0.00005 2.09447 A70 2.08670 0.00000 -0.00058 0.00068 0.00010 2.08679 A71 2.10206 -0.00003 0.00070 -0.00085 -0.00015 2.10192 A72 2.06982 -0.00001 0.00026 -0.00036 -0.00011 2.06971 A73 2.07637 0.00001 -0.00013 0.00004 -0.00010 2.07627 A74 2.13700 0.00000 -0.00012 0.00033 0.00020 2.13720 A75 2.06245 -0.00002 0.00017 -0.00042 -0.00026 2.06219 A76 2.10106 0.00001 -0.00024 0.00047 0.00022 2.10128 A77 2.11968 0.00001 0.00008 -0.00004 0.00004 2.11971 A78 2.08252 0.00002 -0.00004 0.00023 0.00019 2.08271 A79 2.11933 -0.00000 0.00013 -0.00020 -0.00007 2.11926 A80 2.08134 -0.00002 -0.00009 -0.00002 -0.00011 2.08122 A81 2.08234 0.00009 -0.00004 0.00038 0.00033 2.08267 A82 2.05367 -0.00010 0.00024 -0.00053 -0.00029 2.05338 A83 2.14718 0.00000 -0.00020 0.00015 -0.00005 2.14713 A84 3.14116 0.00003 -0.00577 0.00712 0.00135 3.14251 A85 3.14259 -0.00005 -0.00245 0.00130 -0.00114 3.14145 D1 0.00105 0.00003 0.00149 -0.00026 0.00122 0.00228 D2 3.11881 -0.00008 0.00036 -0.00414 -0.00379 3.11501 D3 0.00705 -0.00004 -0.00053 -0.00149 -0.00202 0.00502 D4 -3.11269 0.00000 -0.00024 0.00033 0.00008 -3.11261 D5 1.27467 0.00003 0.00158 0.00216 0.00374 1.27841 D6 -0.82916 -0.00018 0.00008 0.00275 0.00283 -0.82633 D7 -2.92906 -0.00004 0.00120 0.00135 0.00255 -2.92652 D8 0.00275 -0.00001 -0.00056 -0.00025 -0.00081 0.00194 D9 3.11025 -0.00000 0.00333 -0.00222 0.00113 3.11137 D10 -0.00345 -0.00000 0.00038 0.00026 0.00064 -0.00281 D11 -3.13471 0.00002 -0.00203 0.00229 0.00025 -3.13446 D12 -3.10727 -0.00001 -0.00401 0.00246 -0.00155 -3.10882 D13 0.04465 0.00001 -0.00642 0.00448 -0.00194 0.04272 D14 -1.56778 0.00002 0.00186 0.00173 0.00358 -1.56419 D15 2.56938 -0.00000 0.00300 0.00171 0.00471 2.57409 D16 0.52907 0.00004 0.00256 0.00226 0.00481 0.53388 D17 1.53232 0.00003 0.00664 -0.00068 0.00595 1.53827 D18 -0.61371 0.00001 0.00778 -0.00070 0.00708 -0.60663 D19 -2.65402 0.00005 0.00733 -0.00015 0.00719 -2.64684 D20 -0.00125 0.00002 0.00057 0.00017 0.00074 -0.00051 D21 3.13301 0.00000 -0.00004 0.00038 0.00034 3.13335 D22 -0.00072 -0.00002 -0.00036 -0.00002 -0.00038 -0.00110 D23 -3.13484 -0.00000 0.00027 -0.00024 0.00003 -3.13481 D24 0.00246 0.00001 -0.00002 -0.00015 -0.00017 0.00230 D25 3.13326 -0.00001 0.00250 -0.00226 0.00024 3.13350 D26 -0.00891 -0.00001 -0.00201 0.00195 -0.00006 -0.00897 D27 -3.12649 0.00011 -0.00091 0.00592 0.00500 -3.12148 D28 0.01468 -0.00002 0.00161 -0.00318 -0.00157 0.01311 D29 -3.13904 -0.00005 0.00219 -0.00452 -0.00234 -3.14137 D30 0.92626 -0.00018 0.00075 0.00445 0.00521 0.93146 D31 3.04103 0.00021 0.00242 0.00531 0.00773 3.04876 D32 -1.12803 0.00001 0.00121 0.00493 0.00613 -1.12189 D33 3.05540 -0.00020 -0.00015 0.00349 0.00334 3.05874 D34 -1.11301 0.00018 0.00152 0.00434 0.00587 -1.10714 D35 1.00112 -0.00001 0.00031 0.00396 0.00427 1.00539 D36 -1.13934 -0.00019 -0.00024 0.00403 0.00379 -1.13555 D37 0.97544 0.00019 0.00143 0.00488 0.00631 0.98175 D38 3.08957 0.00000 0.00022 0.00450 0.00472 3.09428 D39 -1.05440 0.00005 -0.00260 0.00158 -0.00103 -1.05543 D40 1.07289 -0.00000 -0.00250 0.00318 0.00068 1.07357 D41 3.13726 0.00011 -0.00160 0.00170 0.00010 3.13736 D42 3.11920 -0.00007 -0.00417 0.00220 -0.00197 3.11723 D43 -1.03669 -0.00012 -0.00407 0.00380 -0.00026 -1.03695 D44 1.02768 -0.00001 -0.00317 0.00232 -0.00085 1.02683 D45 1.01294 -0.00004 -0.00337 0.00301 -0.00037 1.01257 D46 3.14023 -0.00009 -0.00327 0.00461 0.00134 3.14157 D47 -1.07858 0.00002 -0.00237 0.00313 0.00075 -1.07783 D48 -0.01334 0.00013 -0.00152 0.00748 0.00596 -0.00738 D49 -3.13867 0.00012 -0.00144 0.00837 0.00693 -3.13174 D50 2.06820 -0.00004 -0.00127 0.00635 0.00508 2.07328 D51 -1.05713 -0.00005 -0.00119 0.00725 0.00605 -1.05108 D52 -2.11252 -0.00007 -0.00157 0.00528 0.00371 -2.10882 D53 1.04533 -0.00008 -0.00149 0.00617 0.00468 1.05001 D54 1.00460 0.00033 -0.00085 0.00231 0.00146 1.00607 D55 3.09990 0.00033 -0.00083 0.00202 0.00119 3.10109 D56 -1.09255 0.00031 0.00016 0.00100 0.00116 -1.09139 D57 -1.13062 -0.00033 -0.00186 -0.00128 -0.00314 -1.13376 D58 0.96468 -0.00033 -0.00184 -0.00157 -0.00341 0.96126 D59 3.05541 -0.00034 -0.00085 -0.00260 -0.00344 3.05197 D60 3.08550 0.00002 -0.00235 0.00166 -0.00069 3.08481 D61 -1.10239 0.00002 -0.00233 0.00138 -0.00096 -1.10335 D62 0.98834 0.00000 -0.00134 0.00035 -0.00099 0.98735 D63 2.38397 -0.00008 -0.00224 -0.00799 -0.01023 2.37373 D64 -0.78383 -0.00021 -0.00347 -0.01228 -0.01575 -0.79958 D65 -1.75186 0.00005 -0.00250 -0.00425 -0.00675 -1.75861 D66 1.36353 -0.00009 -0.00373 -0.00854 -0.01227 1.35126 D67 0.32294 -0.00011 -0.00232 -0.00656 -0.00888 0.31406 D68 -2.84486 -0.00024 -0.00356 -0.01085 -0.01440 -2.85926 D69 -0.01360 0.00004 -0.00046 0.00291 0.00245 -0.01115 D70 3.14106 0.00007 -0.00108 0.00437 0.00328 -3.13884 D71 3.10386 -0.00000 -0.00078 0.00090 0.00012 3.10398 D72 -0.02466 0.00002 -0.00140 0.00235 0.00095 -0.02372 D73 2.86361 0.00002 -0.00078 0.00230 0.00151 2.86512 D74 -0.27793 0.00000 -0.00038 0.00094 0.00056 -0.27737 D75 -0.29172 -0.00001 -0.00013 0.00077 0.00064 -0.29108 D76 2.84992 -0.00003 0.00028 -0.00059 -0.00031 2.84961 D77 3.13181 -0.00002 0.00062 -0.00146 -0.00084 3.13097 D78 -0.02881 -0.00001 0.00006 -0.00064 -0.00057 -0.02939 D79 -0.00983 0.00000 0.00022 -0.00012 0.00010 -0.00972 D80 3.11273 0.00001 -0.00034 0.00071 0.00037 3.11310 D81 -3.13499 0.00002 -0.00065 0.00153 0.00087 -3.13412 D82 -0.00228 0.00001 -0.00064 0.00140 0.00075 -0.00153 D83 0.00665 0.00000 -0.00025 0.00020 -0.00006 0.00659 D84 3.13936 -0.00001 -0.00024 0.00007 -0.00018 3.13918 D85 0.00639 -0.00000 -0.00010 -0.00001 -0.00012 0.00627 D86 3.13827 0.00000 -0.00018 0.00028 0.00010 3.13837 D87 -3.11641 -0.00001 0.00045 -0.00083 -0.00038 -3.11679 D88 0.01547 -0.00000 0.00037 -0.00054 -0.00016 0.01531 D89 3.13810 0.00001 0.00008 0.00017 0.00025 3.13835 D90 0.00033 0.00000 0.00002 0.00007 0.00009 0.00042 D91 0.00619 0.00000 0.00015 -0.00012 0.00003 0.00622 D92 -3.13158 -0.00000 0.00009 -0.00022 -0.00013 -3.13171 D93 -3.14123 -0.00001 -0.00011 -0.00009 -0.00020 -3.14143 D94 0.00404 -0.00000 -0.00019 0.00009 -0.00010 0.00394 D95 -0.00346 -0.00000 -0.00005 0.00001 -0.00004 -0.00351 D96 -3.14138 0.00000 -0.00013 0.00019 0.00006 -3.14131 D97 -0.00009 0.00000 0.00017 -0.00014 0.00003 -0.00006 D98 -3.13276 0.00001 0.00016 -0.00001 0.00015 -3.13261 D99 3.13781 -0.00001 0.00025 -0.00033 -0.00008 3.13773 D100 0.00514 0.00000 0.00024 -0.00019 0.00004 0.00518 D101 -3.12582 -0.00001 0.00003 -0.00017 -0.00014 -3.12596 D102 0.01597 -0.00001 -0.00065 0.00080 0.00015 0.01612 D103 0.00040 0.00000 -0.00005 -0.00101 -0.00106 -0.00066 D104 -3.14100 0.00000 -0.00073 -0.00004 -0.00077 3.14142 D105 -0.01338 0.00002 -0.00042 0.00110 0.00068 -0.01271 D106 3.12599 0.00000 0.00002 0.00017 0.00019 3.12618 D107 -3.13922 0.00001 -0.00034 0.00196 0.00162 -3.13760 D108 0.00015 -0.00001 0.00010 0.00104 0.00114 0.00129 D109 3.14065 0.00000 -0.00005 0.00047 0.00042 3.14107 D110 -0.00059 0.00000 0.00019 0.00006 0.00025 -0.00034 D111 -0.00114 -0.00000 0.00064 -0.00052 0.00013 -0.00101 D112 3.14081 -0.00000 0.00088 -0.00092 -0.00004 3.14077 D113 -3.14103 -0.00000 -0.00013 0.00051 0.00038 -3.14066 D114 0.00075 -0.00000 0.00021 -0.00038 -0.00017 0.00058 D115 0.00021 -0.00000 -0.00037 0.00091 0.00054 0.00075 D116 -3.14120 -0.00000 -0.00003 0.00002 -0.00001 -3.14120 D117 0.00034 -0.00000 0.00041 -0.00089 -0.00048 -0.00014 D118 -3.14051 -0.00000 0.00048 -0.00116 -0.00067 -3.14118 D119 -3.14144 -0.00000 0.00006 0.00001 0.00008 -3.14137 D120 0.00089 -0.00000 0.00014 -0.00026 -0.00012 0.00078 D121 3.13887 -0.00001 0.00014 -0.00099 -0.00084 3.13803 D122 -0.00053 0.00001 -0.00029 -0.00008 -0.00037 -0.00090 D123 -0.00345 -0.00001 0.00007 -0.00073 -0.00065 -0.00410 D124 3.14033 0.00001 -0.00036 0.00018 -0.00018 3.14015 Item Value Threshold Converged? Maximum Force 0.000804 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.118749 0.000006 NO RMS Displacement 0.023791 0.000004 NO Predicted change in Energy=-1.425889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968091 7.960924 6.690105 2 9 0 -1.986785 10.826519 2.808706 3 9 0 2.381962 9.356064 -0.039685 4 8 0 1.083960 8.424107 4.479255 5 7 0 1.114009 11.204110 5.087153 6 7 0 2.128015 10.936805 5.935116 7 7 0 2.688136 12.626051 4.541753 8 7 0 -0.489187 7.381576 6.492111 9 7 0 3.765912 4.220980 11.977317 10 6 0 3.045203 11.813891 5.568689 11 6 0 1.464852 12.208603 4.265526 12 6 0 -0.106538 10.431529 5.117712 13 6 0 -0.052754 9.191831 4.185069 14 6 0 -1.351445 8.342681 4.379956 15 6 0 -1.369029 7.119580 3.455834 16 6 0 -1.476350 7.891761 5.808610 17 6 0 -2.187739 7.262936 8.045935 18 6 0 -0.866257 7.025482 7.768177 19 6 0 2.979642 4.698105 11.266391 20 6 0 0.121564 6.433669 8.679776 21 6 0 -0.116355 6.361834 10.059878 22 6 0 0.814627 5.791032 10.911232 23 6 0 2.014042 5.284481 10.391538 24 6 0 2.267058 5.357458 9.015548 25 6 0 1.326302 5.927597 8.172879 26 6 0 0.070319 9.646901 2.736138 27 6 0 1.183718 9.286414 1.976792 28 6 0 1.297816 9.719497 0.665125 29 6 0 0.336870 10.511334 0.057331 30 6 0 -0.778310 10.878709 0.802945 31 6 0 -0.890667 10.445813 2.113719 32 1 0 4.003968 11.872588 6.066608 33 1 0 0.807065 12.601241 3.502540 34 1 0 0.902166 7.977667 5.330235 35 1 0 -2.208498 8.979920 4.144803 36 1 0 -2.739911 7.048651 8.949773 37 1 0 -1.029957 6.770787 10.478732 38 1 0 0.623364 5.742527 11.977732 39 1 0 3.195212 4.965079 8.614070 40 1 0 1.516933 5.977301 7.106668 41 1 0 1.954421 8.667617 2.419056 42 1 0 0.459919 10.830937 -0.971277 43 1 0 -1.562636 11.496728 0.380038 44 1 0 -0.939608 11.080946 4.843713 45 1 0 -0.243075 10.106954 6.150791 46 1 0 -0.488559 6.498060 3.635027 47 1 0 -2.263934 6.518824 3.636969 48 1 0 -1.370727 7.428908 2.407854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923399 0.000000 3 F 8.709739 5.418628 0.000000 4 O 4.639128 4.241673 4.793139 0.000000 5 N 5.454470 3.866371 5.595306 2.845849 0.000000 6 N 5.949469 5.168964 6.185587 3.085974 1.348592 7 N 7.640139 5.300628 5.637032 4.498180 2.190263 8 N 2.553392 5.260979 7.403139 2.759212 4.376746 9 N 9.342836 12.680304 13.141261 9.004447 10.162237 10 C 7.229290 5.823514 6.159112 4.064969 2.081639 11 C 6.600935 3.993280 5.245275 3.809615 1.344310 12 C 4.094484 3.003807 5.826491 2.419639 1.444835 13 C 4.036028 2.882196 4.878869 1.402877 2.494867 14 C 2.845359 3.006981 5.873543 2.438788 3.842703 15 C 3.704776 3.813371 5.593787 2.960800 5.050749 16 C 1.734102 4.227620 7.157745 2.933558 4.266393 17 C 1.713012 6.337829 9.520536 4.977302 5.932013 18 C 2.540669 6.348214 8.771844 4.071425 5.345117 19 C 8.183148 11.565262 12.242596 7.971318 9.164697 20 C 3.979607 7.629662 9.469889 4.746833 6.053841 21 C 4.695195 8.718453 10.826272 6.069355 7.049073 22 C 6.069209 9.942584 11.622761 6.955282 7.956817 23 C 6.759113 10.208827 11.203730 6.758505 7.999285 24 C 6.292258 9.302188 9.899460 5.601965 7.137587 25 C 4.977434 7.984381 8.961865 4.464767 6.116238 26 C 5.263868 2.372434 3.624014 2.358210 3.006902 27 C 6.419483 3.621615 2.346661 2.648745 3.654691 28 C 7.588868 4.075419 1.343211 4.033777 4.668211 29 C 7.837158 3.615077 2.350843 4.946522 5.136438 30 C 6.925840 2.342266 3.607741 4.796705 4.694805 31 C 5.606573 1.352560 4.066302 3.685405 3.665385 32 H 8.018695 6.899081 6.800781 4.789380 3.123789 33 H 6.778268 3.381811 5.055574 4.298731 2.134757 34 H 4.102246 4.777039 5.738102 0.978020 3.242514 35 H 2.844977 2.290030 6.222842 3.355751 4.107809 36 H 2.447531 7.249289 10.600382 6.041473 6.858598 37 H 4.418878 8.728905 11.356141 6.572353 7.302059 38 H 6.766006 10.804207 12.671568 7.976852 8.806230 39 H 7.117797 9.742270 9.738049 5.789555 7.462979 40 H 4.921761 7.366372 7.952024 3.616300 5.617857 41 H 6.555334 4.510631 2.588853 2.249760 3.776087 42 H 8.870456 4.502738 2.595643 5.990873 6.105052 43 H 7.368457 2.554899 4.507601 5.766199 5.422821 44 H 4.154328 2.302731 6.152693 3.359531 2.071660 45 H 3.510273 3.837686 6.765845 2.717908 2.043711 46 H 4.197803 4.654358 5.469149 2.625870 5.179170 47 H 3.449221 4.395346 6.569024 3.943088 5.955286 48 H 4.601335 3.476200 4.877197 3.362530 5.254018 6 7 8 9 10 6 N 0.000000 7 N 2.260253 0.000000 8 N 4.449679 6.434578 0.000000 9 N 9.181134 11.273617 7.627760 0.000000 10 C 1.320902 1.357092 5.743695 9.962039 0.000000 11 C 2.201087 1.321737 5.663580 11.338815 2.086035 12 C 2.432423 3.599702 3.367136 10.031001 3.470991 13 C 3.295960 4.408352 2.964783 10.000535 4.288000 14 C 4.610277 5.889962 2.475563 10.044683 5.726509 15 C 5.739979 6.925390 3.172025 10.362682 6.781309 16 C 4.720142 6.431280 1.304589 8.888695 5.990417 17 C 6.048025 8.050866 2.305108 7.755980 7.364212 18 C 5.255876 7.376306 1.377436 6.858505 6.562479 19 C 8.250403 10.399906 6.482865 1.162448 9.116058 20 C 5.642450 7.877571 2.461183 5.389901 6.868283 21 C 6.556007 8.806548 3.729321 4.830302 7.738938 22 C 7.277754 9.528787 4.874258 3.508801 8.354224 23 C 7.198712 9.411325 5.086206 2.591289 8.182686 24 C 6.374756 8.545443 4.249903 3.508593 7.360154 25 C 5.544592 7.740087 2.869675 4.830941 6.662198 26 C 4.016394 4.357585 4.421774 11.335670 4.644257 27 C 4.391335 4.471630 5.178333 11.503776 4.770219 28 C 5.472099 5.040762 6.527865 12.817600 5.611130 29 C 6.159349 5.487306 7.203066 13.907299 6.277483 30 C 5.898243 5.389632 6.684321 13.778313 6.181110 31 C 4.894547 4.843203 5.359202 12.558775 5.412904 32 H 2.100519 2.150420 6.366999 9.671621 1.081942 33 H 3.229966 2.149187 6.153268 12.280285 3.146133 34 H 3.259614 5.041712 1.908178 8.154596 4.400690 35 H 5.083303 6.117914 3.319727 10.940264 6.136792 36 H 6.921171 8.944368 3.349134 7.712813 8.222335 37 H 6.926250 9.129953 4.069231 5.634504 8.133164 38 H 8.109113 10.341178 5.832348 3.491521 9.154376 39 H 6.631532 8.690879 4.890497 3.491535 7.496871 40 H 5.132508 7.221937 2.524716 5.644979 6.226296 41 H 4.188320 4.551195 4.920864 10.696468 4.583561 42 H 7.105773 6.211351 8.276536 14.909299 7.100777 43 H 6.692781 6.055106 7.446087 14.691046 6.946573 44 H 3.259179 3.954624 4.074976 10.958529 4.116008 45 H 2.521356 4.186508 2.757672 9.201362 3.750367 46 H 5.642635 6.961740 2.990574 9.637397 6.669676 47 H 6.639974 7.914534 3.470721 10.545166 7.743140 48 H 6.081785 6.930958 4.178578 11.324773 6.979927 11 12 13 14 15 11 C 0.000000 12 C 2.520611 0.000000 13 C 3.377946 1.552278 0.000000 14 C 4.784347 2.541135 1.563853 0.000000 15 C 5.880871 3.914681 2.560974 1.533064 0.000000 16 C 5.446733 2.967178 2.520454 1.503324 2.478575 17 C 7.217516 4.790185 4.815089 3.912115 4.664747 18 C 6.675880 4.382157 4.265386 3.667487 4.342572 19 C 10.378549 8.955608 8.918190 8.914272 9.261710 20 C 7.391880 5.359405 5.276385 4.929761 5.475574 21 C 8.382090 6.402150 6.521220 6.140905 6.764374 22 C 9.261394 7.479815 7.586768 7.338961 7.881393 23 C 9.261376 7.668259 7.619664 7.537785 7.932007 24 C 8.375227 6.824462 6.589194 6.594986 6.872890 25 C 7.398489 5.627831 5.334759 5.233472 5.562027 26 C 3.293336 2.513725 1.523692 2.534668 2.996171 27 C 3.722436 3.583494 2.532646 3.618409 3.660499 28 C 4.380232 4.722788 3.806898 4.765939 4.653997 29 C 4.675679 5.080397 4.350990 5.122358 5.095480 30 C 4.334727 4.389585 3.848474 4.422096 4.638731 31 C 3.645020 3.104679 2.562237 3.125909 3.618553 32 H 3.131120 4.457949 5.213794 6.632156 7.633893 33 H 1.081201 2.855013 3.581789 4.854314 5.897981 34 H 4.398981 2.661595 1.922881 2.472859 3.067250 35 H 4.892082 2.733488 2.166509 1.093577 2.154125 36 H 8.139245 5.750062 5.875069 4.948290 5.662836 37 H 8.625418 6.557002 6.813705 6.306288 7.039724 38 H 10.099324 8.341425 8.548709 8.269636 8.859381 39 H 8.623956 7.280669 6.930423 7.071634 7.216756 40 H 6.848644 5.141182 4.618751 4.610594 4.791886 41 H 4.023395 3.826445 2.724400 3.857391 3.810072 42 H 5.507445 6.128310 5.434832 6.173180 6.059582 43 H 4.976894 5.069559 4.697931 5.098231 5.353264 44 H 2.717966 1.091249 2.188396 2.807628 4.219364 45 H 3.299722 1.091442 2.176634 2.734411 4.177914 46 H 6.068249 4.220957 2.783680 2.168437 1.092531 47 H 6.831728 4.707039 3.512078 2.170511 1.092965 48 H 5.859773 4.237598 2.829035 2.173600 1.092680 16 17 18 19 20 16 C 0.000000 17 C 2.430457 0.000000 18 C 2.227679 1.371076 0.000000 19 C 7.735805 6.606930 5.696062 0.000000 20 C 3.594852 2.534230 1.468689 4.227454 0.000000 21 C 4.718426 3.026315 2.500935 3.716028 1.402300 22 C 5.974813 4.403480 3.772007 2.451105 2.423368 23 C 6.323288 5.202990 4.267227 1.428841 2.798612 24 C 5.542585 4.941277 3.762433 2.451288 2.423657 25 C 4.159636 3.761347 2.485247 3.716853 1.401587 26 C 3.861708 6.243081 5.750690 10.282021 6.756798 27 C 4.868660 7.231576 6.546324 10.515445 7.361816 28 C 6.123075 8.524092 7.899005 11.850306 8.741560 29 C 6.574735 8.985741 8.547270 12.900422 9.540455 30 C 5.870758 8.217129 7.960499 12.720289 9.089149 31 C 4.529726 6.855967 6.608491 11.479845 7.761122 32 H 6.778453 7.968931 7.078761 8.919652 7.175203 33 H 5.719366 7.622912 7.216977 11.289687 8.081623 34 H 2.427666 4.175330 3.158724 7.092910 3.769973 35 H 2.118581 4.262311 4.330159 9.796313 5.698997 36 H 3.489172 1.080618 2.215239 6.603414 2.939242 37 H 4.823472 2.738826 2.727412 4.581845 2.162381 38 H 6.861929 5.066850 4.645998 2.673737 3.406757 39 H 6.185431 5.880398 4.632097 2.674425 3.407107 40 H 3.782837 4.032329 2.686238 4.591204 2.151742 41 H 4.884795 7.126878 6.266253 9.751074 6.895397 42 H 7.639028 10.052404 9.623839 13.918374 10.610998 43 H 6.517102 8.779620 8.663809 13.614927 9.866953 44 H 3.374910 5.137047 5.000466 9.866710 6.118713 45 H 2.558346 3.932140 3.535500 8.112392 4.474567 46 H 2.764525 4.788356 4.183749 8.573562 5.081918 47 H 2.687242 4.471967 4.390567 9.434944 5.579225 48 H 3.433734 5.699387 5.399102 10.239954 6.523377 21 22 23 24 25 21 C 0.000000 22 C 1.384682 0.000000 23 C 2.410244 1.401882 0.000000 24 C 2.789274 2.427171 1.400960 0.000000 25 C 2.414660 2.789093 2.410193 1.385702 0.000000 26 C 8.028928 9.069393 9.022966 7.915553 6.705884 27 C 8.693655 9.600945 9.354831 8.133536 7.049361 28 C 10.076466 10.984035 10.713797 9.470817 8.411046 29 C 10.838575 11.845534 11.701655 10.513692 9.372926 30 C 10.321393 11.428008 11.446996 10.354000 9.124628 31 C 8.967713 10.098081 10.178357 9.137714 7.876715 32 H 7.955606 8.404022 8.128220 7.359349 6.851948 33 H 9.098439 10.063186 10.121762 9.219394 8.162059 34 H 5.100767 5.994711 5.840060 4.723342 3.530341 35 H 6.798496 8.068014 8.396893 7.541684 6.167405 36 H 2.930376 4.250138 5.271722 5.285282 4.288871 37 H 1.085058 2.132948 3.388604 3.874108 3.402923 38 H 2.146832 1.084599 2.158658 3.409478 3.873665 39 H 3.873984 3.409741 2.157909 1.084719 2.148002 40 H 3.396607 3.873324 3.393742 2.142595 1.084258 41 H 8.245417 9.038303 8.660810 7.387056 6.403805 42 H 11.916012 12.912028 12.739388 11.530888 10.411962 43 H 11.052519 12.211159 12.313195 11.266287 10.004477 44 H 7.082100 8.238648 8.549936 7.774653 6.540237 45 H 5.415066 6.512120 6.806963 6.088128 4.900899 46 H 6.437064 7.425722 7.306587 6.151780 4.920493 47 H 6.774252 7.932346 8.090048 7.127957 5.814965 48 H 7.827232 8.931173 8.932773 7.822148 6.539374 26 27 28 29 30 26 C 0.000000 27 C 1.395068 0.000000 28 C 2.408550 1.386019 0.000000 29 C 2.827419 2.429385 1.385582 0.000000 30 C 2.444331 2.786193 2.381820 1.390875 0.000000 31 C 1.396123 2.380342 2.723127 2.395804 1.384974 32 H 5.614206 5.600777 6.413663 7.170219 7.180816 33 H 3.139791 3.668494 4.073844 4.056878 3.573281 34 H 3.194942 3.610772 4.995374 5.877291 5.633507 35 H 2.760835 4.037492 4.994935 5.052876 4.101080 36 H 7.297778 8.308123 9.595418 10.026579 9.213470 37 H 8.332491 9.138475 10.508106 11.156411 10.514713 38 H 10.047739 10.625062 12.010256 12.842101 12.378243 39 H 8.138458 8.171506 9.454646 10.590035 10.572302 40 H 5.887291 6.113665 7.452887 8.464228 8.308361 41 H 2.146946 1.082816 2.147989 3.404924 3.868922 42 H 3.911349 3.405957 2.148297 1.084122 2.164107 43 H 3.411687 3.870086 3.379646 2.164085 1.084419 44 H 2.741954 3.993507 4.931552 4.986312 4.049039 45 H 3.459729 4.486791 5.711129 6.134339 5.429690 46 H 3.321980 3.649819 4.731714 5.439450 5.224436 47 H 4.005634 4.722505 5.635799 5.959709 5.408084 48 H 2.665310 3.187684 3.924923 4.235823 3.850691 31 32 33 34 35 31 C 0.000000 32 H 6.451238 0.000000 33 H 3.075222 4.162399 0.000000 34 H 4.433054 5.033272 4.972620 0.000000 35 H 2.830339 7.117275 4.756058 3.476492 0.000000 36 H 7.854428 8.778548 8.548956 5.218127 5.205759 37 H 9.137759 8.416389 9.275565 5.629980 6.810865 38 H 11.032313 9.162287 10.904338 7.018746 8.936158 39 H 9.433314 7.406573 9.494312 5.011718 8.080432 40 H 7.119949 6.482397 7.574314 2.745017 5.627362 41 H 3.368937 5.270400 4.238367 3.171472 4.517260 42 H 3.389632 7.948405 4.823849 6.931506 6.059784 43 H 2.135794 7.966520 4.072524 6.554654 4.574376 44 H 2.803329 5.153748 2.675988 3.641315 2.552032 45 H 4.102700 4.600209 3.786489 2.553184 3.026067 46 H 4.249803 7.414913 6.240594 2.645201 3.062302 47 H 4.430281 8.593749 6.815050 3.875508 2.513556 48 H 3.068988 7.875285 5.717879 3.742658 2.474771 36 37 38 39 40 36 H 0.000000 37 H 2.310599 0.000000 38 H 4.710214 2.457191 0.000000 39 H 6.299179 4.958790 4.305003 0.000000 40 H 4.760835 4.299661 4.957908 2.472544 0.000000 41 H 8.204149 8.801298 10.084451 7.323015 5.422444 42 H 11.089266 12.239577 13.913858 11.565854 9.483051 43 H 9.726855 11.162521 13.129963 11.536847 9.230134 44 H 6.029944 7.095003 9.046315 8.289521 6.099406 45 H 4.839598 5.520893 7.331587 6.657960 4.589702 46 H 5.798125 6.870501 8.450321 6.380522 4.042955 47 H 5.360331 6.956716 8.860443 7.549035 5.160137 48 H 6.694472 8.104833 9.919821 8.089213 5.703034 41 42 43 44 45 41 H 0.000000 42 H 4.290436 0.000000 43 H 4.952893 2.521916 0.000000 44 H 4.480906 5.986258 4.526084 0.000000 45 H 4.563609 7.193205 6.080650 1.772646 0.000000 46 H 3.486219 6.394644 6.060963 4.761010 4.406069 47 H 4.888266 6.873836 5.989904 4.901329 4.824712 48 H 3.548399 5.132601 4.549288 4.410970 4.738471 46 47 48 46 H 0.000000 47 H 1.775497 0.000000 48 H 1.775008 1.771101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303360 0.0723967 0.0655974 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6408246605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.024541 0.006149 -0.005969 Rot= 1.000000 -0.000172 -0.000208 0.000620 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1975 190. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 725. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75179866 A.U. after 9 cycles NFock= 9 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 -0.000111703 0.000162711 0.000136887 2 9 -0.000088331 -0.000037468 -0.000043069 3 9 -0.000031068 0.000010131 0.000036665 4 8 -0.000222684 -0.000282344 0.000438626 5 7 0.000236942 0.000113554 0.000133541 6 7 0.000016200 -0.000256935 0.000124016 7 7 -0.000057830 0.000123790 -0.000155116 8 7 0.000091553 0.000021584 -0.000195112 9 7 0.000037102 -0.000050868 0.000093965 10 6 -0.000330649 -0.000055411 -0.000075842 11 6 0.000240648 0.000120516 -0.000067797 12 6 -0.000043402 0.000032836 0.000125013 13 6 -0.000016842 -0.000008213 0.000187698 14 6 -0.000152064 0.000064756 -0.000006493 15 6 0.000092463 0.000084343 -0.000013850 16 6 0.000466770 -0.000194334 -0.000045780 17 6 -0.000087742 -0.000162250 0.000028491 18 6 -0.000066690 0.000208977 -0.000052347 19 6 -0.000068310 0.000086986 -0.000203847 20 6 -0.000112662 0.000046123 0.000063319 21 6 -0.000017077 -0.000010015 0.000144198 22 6 -0.000134240 0.000048246 0.000069241 23 6 0.000038626 -0.000034924 0.000050244 24 6 0.000048379 -0.000011765 -0.000113007 25 6 0.000204342 -0.000093353 -0.000051200 26 6 0.000081609 -0.000002366 0.000074814 27 6 -0.000057094 -0.000040126 -0.000019708 28 6 0.000120593 -0.000076313 -0.000053982 29 6 -0.000105762 0.000080143 0.000054354 30 6 0.000016955 0.000017885 -0.000061123 31 6 0.000021215 -0.000182635 -0.000016281 32 1 -0.000033747 -0.000009904 -0.000004808 33 1 0.000041014 0.000036714 0.000050157 34 1 -0.000093626 0.000320060 -0.000571912 35 1 -0.000022034 -0.000050983 -0.000057140 36 1 0.000002058 -0.000005011 0.000033053 37 1 0.000015244 -0.000012992 0.000014615 38 1 -0.000041382 0.000016925 0.000010066 39 1 0.000017380 -0.000006674 -0.000039370 40 1 0.000005282 0.000023143 -0.000000528 41 1 0.000024016 -0.000008117 -0.000003173 42 1 0.000005508 -0.000000679 -0.000013775 43 1 0.000001556 -0.000001588 0.000012553 44 1 0.000038725 -0.000064193 0.000071507 45 1 -0.000005797 -0.000015795 -0.000058929 46 1 -0.000002496 -0.000011962 0.000016851 47 1 0.000030839 0.000049309 0.000009808 48 1 0.000008211 0.000018487 -0.000055494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571912 RMS 0.000119977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626259 RMS 0.000094577 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.02D-06 DEPred=-1.43D-05 R= 3.52D-01 Trust test= 3.52D-01 RLast= 4.14D-02 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00259 0.00315 0.00372 0.00695 0.00808 Eigenvalues --- 0.00916 0.01163 0.01304 0.01557 0.01624 Eigenvalues --- 0.01796 0.01803 0.02028 0.02074 0.02080 Eigenvalues --- 0.02135 0.02146 0.02152 0.02183 0.02183 Eigenvalues --- 0.02190 0.02204 0.02212 0.02216 0.02221 Eigenvalues --- 0.02237 0.02245 0.02252 0.02260 0.02268 Eigenvalues --- 0.02276 0.02399 0.02488 0.02510 0.02881 Eigenvalues --- 0.03163 0.04460 0.04515 0.05005 0.05408 Eigenvalues --- 0.05550 0.05622 0.05892 0.05926 0.06239 Eigenvalues --- 0.06938 0.08077 0.08607 0.09585 0.12726 Eigenvalues --- 0.15615 0.15675 0.15905 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16005 0.16021 0.16145 0.16944 0.18304 Eigenvalues --- 0.18957 0.19113 0.20523 0.21862 0.22032 Eigenvalues --- 0.22333 0.22859 0.23237 0.23358 0.23636 Eigenvalues --- 0.23941 0.24536 0.24583 0.24954 0.24985 Eigenvalues --- 0.25004 0.25079 0.25149 0.25655 0.25908 Eigenvalues --- 0.27411 0.27734 0.29253 0.30194 0.30774 Eigenvalues --- 0.31090 0.32689 0.33618 0.34346 0.34459 Eigenvalues --- 0.34529 0.34585 0.34665 0.34772 0.35323 Eigenvalues --- 0.35418 0.35451 0.35455 0.35482 0.35495 Eigenvalues --- 0.35662 0.35825 0.35871 0.35962 0.36153 Eigenvalues --- 0.38664 0.39760 0.40967 0.41716 0.42441 Eigenvalues --- 0.42992 0.43110 0.45505 0.45987 0.46501 Eigenvalues --- 0.46821 0.46863 0.47020 0.47466 0.47719 Eigenvalues --- 0.47926 0.48109 0.49468 0.50885 0.52337 Eigenvalues --- 0.53239 0.54414 0.55435 0.57561 0.59657 Eigenvalues --- 0.63291 0.64583 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.23796638D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63884 1.11807 -0.90221 -1.15629 0.50362 RFO-DIIS coefs: 1.06352 -0.02510 -0.14817 -0.07396 -0.01832 Iteration 1 RMS(Cart)= 0.00772295 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00002069 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 3.27698 0.00020 0.00003 0.00048 0.00051 3.27749 R2 3.23712 -0.00001 0.00012 -0.00014 -0.00001 3.23711 R3 2.55597 0.00004 0.00003 -0.00002 0.00002 2.55599 R4 2.53830 -0.00005 -0.00004 -0.00004 -0.00008 2.53822 R5 2.65105 -0.00030 0.00038 -0.00070 -0.00032 2.65074 R6 1.84819 -0.00063 -0.00003 -0.00056 -0.00059 1.84760 R7 2.54847 -0.00011 -0.00028 0.00027 -0.00002 2.54845 R8 2.54038 0.00020 0.00019 -0.00003 0.00017 2.54054 R9 2.73034 0.00013 -0.00018 0.00032 0.00014 2.73049 R10 2.49614 -0.00006 -0.00007 0.00000 -0.00007 2.49608 R11 2.56453 0.00008 -0.00001 0.00009 0.00008 2.56461 R12 2.49772 -0.00023 -0.00043 0.00028 -0.00015 2.49757 R13 2.46532 -0.00013 -0.00022 0.00006 -0.00017 2.46515 R14 2.60298 0.00007 -0.00020 0.00033 0.00014 2.60311 R15 2.19671 0.00010 -0.00005 0.00009 0.00004 2.19675 R16 2.04457 -0.00003 -0.00013 0.00010 -0.00003 2.04454 R17 2.04317 -0.00005 0.00002 -0.00009 -0.00007 2.04311 R18 2.93338 0.00010 -0.00024 0.00044 0.00020 2.93358 R19 2.06216 -0.00009 0.00008 -0.00017 -0.00009 2.06207 R20 2.06253 -0.00005 0.00014 -0.00025 -0.00011 2.06241 R21 2.95525 -0.00033 -0.00063 0.00032 -0.00030 2.95495 R22 2.87936 -0.00004 -0.00019 0.00012 -0.00007 2.87929 R23 2.89707 -0.00008 0.00009 -0.00022 -0.00013 2.89694 R24 2.84087 -0.00008 -0.00079 0.00087 0.00007 2.84094 R25 2.06656 -0.00000 0.00020 -0.00027 -0.00007 2.06649 R26 2.06458 0.00001 -0.00004 0.00005 0.00001 2.06460 R27 2.06540 -0.00005 0.00014 -0.00023 -0.00009 2.06531 R28 2.06487 0.00006 -0.00012 0.00022 0.00011 2.06497 R29 2.59096 0.00003 0.00011 -0.00012 -0.00001 2.59094 R30 2.04207 0.00003 -0.00009 0.00014 0.00005 2.04212 R31 2.77542 0.00002 0.00005 -0.00004 0.00001 2.77543 R32 2.70012 -0.00010 0.00020 -0.00036 -0.00016 2.69996 R33 2.64996 0.00011 -0.00026 0.00042 0.00016 2.65012 R34 2.64862 0.00019 -0.00036 0.00066 0.00029 2.64891 R35 2.61667 -0.00008 0.00020 -0.00033 -0.00013 2.61654 R36 2.05046 -0.00001 0.00002 -0.00004 -0.00002 2.05045 R37 2.64917 0.00017 -0.00036 0.00060 0.00024 2.64942 R38 2.04960 0.00002 -0.00005 0.00009 0.00004 2.04963 R39 2.64743 0.00010 -0.00019 0.00034 0.00015 2.64758 R40 2.61860 -0.00009 0.00020 -0.00034 -0.00015 2.61845 R41 2.04982 0.00003 -0.00010 0.00016 0.00007 2.04989 R42 2.04895 0.00000 -0.00000 0.00001 0.00000 2.04896 R43 2.63630 0.00003 -0.00006 0.00010 0.00004 2.63634 R44 2.63829 -0.00002 -0.00004 0.00002 -0.00002 2.63827 R45 2.61920 0.00001 -0.00012 0.00016 0.00004 2.61924 R46 2.04623 0.00002 -0.00002 0.00005 0.00003 2.04626 R47 2.61837 0.00008 -0.00006 0.00017 0.00011 2.61848 R48 2.62837 -0.00005 0.00004 -0.00011 -0.00007 2.62830 R49 2.04869 0.00001 -0.00003 0.00005 0.00002 2.04872 R50 2.61722 0.00002 0.00003 -0.00001 0.00002 2.61724 R51 2.04926 -0.00001 0.00000 -0.00001 -0.00001 2.04925 A1 1.56501 -0.00002 -0.00062 0.00066 0.00004 1.56505 A2 1.85631 -0.00037 0.00199 -0.00319 -0.00119 1.85512 A3 1.91365 0.00011 0.00060 -0.00044 0.00016 1.91380 A4 2.11285 -0.00027 -0.00075 0.00005 -0.00071 2.11214 A5 2.25615 0.00016 0.00013 0.00039 0.00051 2.25667 A6 1.78857 -0.00022 -0.00125 0.00092 -0.00033 1.78824 A7 1.78508 -0.00015 -0.00093 0.00072 -0.00022 1.78486 A8 1.95986 -0.00011 -0.00015 0.00001 -0.00013 1.95973 A9 2.00932 0.00025 0.00139 -0.00102 0.00037 2.00969 A10 2.12195 -0.00014 -0.00067 0.00046 -0.00021 2.12174 A11 2.15189 -0.00011 -0.00071 0.00055 -0.00016 2.15173 A12 1.92816 0.00001 0.00019 -0.00017 0.00001 1.92818 A13 2.14585 0.00003 0.00024 -0.00018 0.00006 2.14591 A14 2.20912 -0.00005 -0.00042 0.00034 -0.00008 2.20904 A15 1.96608 0.00003 0.00038 -0.00037 0.00000 1.96608 A16 1.89798 0.00004 -0.00004 0.00087 0.00083 1.89880 A17 1.85950 -0.00003 -0.00066 0.00016 -0.00050 1.85900 A18 1.92929 0.00005 0.00015 0.00028 0.00043 1.92973 A19 1.91296 -0.00009 -0.00021 -0.00038 -0.00059 1.91238 A20 1.89561 -0.00001 0.00035 -0.00057 -0.00022 1.89539 A21 1.91679 -0.00005 -0.00060 0.00056 -0.00004 1.91675 A22 1.92795 -0.00011 -0.00023 -0.00075 -0.00098 1.92697 A23 1.87277 -0.00000 0.00080 -0.00121 -0.00041 1.87236 A24 1.90710 0.00003 -0.00034 0.00065 0.00031 1.90740 A25 1.91306 0.00023 0.00053 0.00046 0.00099 1.91405 A26 1.92597 -0.00009 -0.00013 0.00027 0.00014 1.92611 A27 1.94723 -0.00006 0.00051 -0.00118 -0.00068 1.94655 A28 1.92868 -0.00032 -0.00171 0.00086 -0.00085 1.92783 A29 1.88350 0.00015 0.00040 0.00033 0.00073 1.88423 A30 1.90985 0.00024 -0.00026 0.00069 0.00042 1.91028 A31 1.90317 -0.00008 0.00060 -0.00061 -0.00001 1.90316 A32 1.89022 0.00008 0.00051 -0.00008 0.00043 1.89065 A33 1.92383 0.00000 0.00019 -0.00025 -0.00007 1.92377 A34 1.92625 -0.00004 0.00013 -0.00027 -0.00014 1.92611 A35 1.93082 0.00001 -0.00018 0.00027 0.00009 1.93091 A36 1.89651 0.00001 -0.00007 0.00011 0.00004 1.89655 A37 1.89611 0.00000 -0.00007 0.00013 0.00006 1.89616 A38 1.88944 0.00002 -0.00000 0.00003 0.00003 1.88947 A39 1.98253 0.00006 0.00059 -0.00062 -0.00003 1.98250 A40 2.14431 0.00001 -0.00006 -0.00019 -0.00025 2.14406 A41 2.15595 -0.00007 -0.00048 0.00085 0.00036 2.15631 A42 1.92761 -0.00007 0.00050 -0.00068 -0.00018 1.92743 A43 2.10602 0.00005 -0.00018 0.00043 0.00025 2.10627 A44 2.24926 0.00002 -0.00032 0.00030 -0.00002 2.24924 A45 1.98969 0.00013 -0.00031 0.00060 0.00029 1.98997 A46 2.08870 -0.00007 0.00009 -0.00025 -0.00016 2.08854 A47 2.20471 -0.00006 0.00022 -0.00036 -0.00014 2.20457 A48 2.11460 0.00003 0.00020 -0.00016 0.00003 2.11463 A49 2.09340 -0.00009 0.00006 -0.00025 -0.00019 2.09321 A50 2.07519 0.00005 -0.00026 0.00041 0.00015 2.07534 A51 2.10848 -0.00004 0.00016 -0.00026 -0.00010 2.10838 A52 2.09839 0.00004 -0.00024 0.00040 0.00016 2.09855 A53 2.07616 -0.00000 0.00008 -0.00014 -0.00005 2.07611 A54 2.09009 -0.00004 0.00017 -0.00027 -0.00010 2.08999 A55 2.09954 -0.00003 0.00019 -0.00031 -0.00013 2.09941 A56 2.09352 0.00006 -0.00036 0.00058 0.00022 2.09375 A57 2.09382 -0.00002 0.00017 -0.00025 -0.00008 2.09373 A58 2.09520 -0.00008 0.00022 -0.00038 -0.00016 2.09504 A59 2.09416 0.00009 -0.00039 0.00064 0.00025 2.09441 A60 2.08990 -0.00007 0.00026 -0.00043 -0.00017 2.08972 A61 2.09349 0.00006 -0.00035 0.00055 0.00020 2.09369 A62 2.09979 0.00000 0.00009 -0.00012 -0.00003 2.09976 A63 2.10852 -0.00001 0.00006 -0.00009 -0.00003 2.10849 A64 2.08313 -0.00000 -0.00033 0.00036 0.00003 2.08316 A65 2.09150 0.00001 0.00027 -0.00027 0.00000 2.09150 A66 2.10005 -0.00003 0.00001 -0.00004 -0.00003 2.10002 A67 2.14035 0.00005 -0.00013 0.00023 0.00010 2.14044 A68 2.04267 -0.00002 0.00012 -0.00016 -0.00004 2.04262 A69 2.09447 0.00002 -0.00007 0.00012 0.00004 2.09452 A70 2.08679 0.00001 0.00015 -0.00013 0.00001 2.08681 A71 2.10192 -0.00002 -0.00007 0.00002 -0.00005 2.10186 A72 2.06971 -0.00000 -0.00003 0.00004 0.00002 2.06973 A73 2.07627 0.00003 -0.00005 0.00012 0.00007 2.07634 A74 2.13720 -0.00003 0.00008 -0.00016 -0.00008 2.13712 A75 2.06219 0.00001 -0.00004 0.00009 0.00005 2.06224 A76 2.10128 -0.00001 0.00000 -0.00007 -0.00007 2.10122 A77 2.11971 0.00000 0.00004 -0.00002 0.00002 2.11973 A78 2.08271 0.00000 0.00002 -0.00004 -0.00002 2.08268 A79 2.11926 0.00001 0.00004 0.00002 0.00006 2.11931 A80 2.08122 -0.00001 -0.00005 0.00002 -0.00003 2.08119 A81 2.08267 0.00005 0.00003 0.00004 0.00007 2.08274 A82 2.05338 -0.00007 0.00008 -0.00020 -0.00012 2.05326 A83 2.14713 0.00002 -0.00010 0.00015 0.00005 2.14718 A84 3.14251 -0.00010 -0.00016 -0.00090 -0.00106 3.14145 A85 3.14145 0.00003 0.00060 0.00051 0.00111 3.14256 D1 0.00228 -0.00006 -0.00137 -0.00107 -0.00244 -0.00017 D2 3.11501 0.00001 -0.00000 0.00040 0.00040 3.11541 D3 0.00502 0.00008 0.00065 0.00216 0.00281 0.00784 D4 -3.11261 0.00001 0.00043 0.00023 0.00066 -3.11196 D5 1.27841 -0.00006 -0.00197 0.00169 -0.00028 1.27812 D6 -0.82633 0.00000 -0.00101 0.00100 -0.00001 -0.82634 D7 -2.92652 0.00018 -0.00120 0.00184 0.00064 -2.92588 D8 0.00194 0.00002 0.00051 0.00012 0.00062 0.00256 D9 3.11137 0.00002 -0.00029 -0.00016 -0.00045 3.11093 D10 -0.00281 -0.00002 0.00051 -0.00106 -0.00055 -0.00336 D11 -3.13446 0.00001 -0.00009 0.00036 0.00028 -3.13419 D12 -3.10882 -0.00001 0.00141 -0.00075 0.00067 -3.10815 D13 0.04272 0.00003 0.00081 0.00068 0.00149 0.04421 D14 -1.56419 0.00011 -0.00055 0.00103 0.00048 -1.56371 D15 2.57409 -0.00000 -0.00097 0.00031 -0.00067 2.57342 D16 0.53388 0.00000 -0.00101 0.00045 -0.00056 0.53332 D17 1.53827 0.00010 -0.00151 0.00068 -0.00083 1.53744 D18 -0.60663 -0.00001 -0.00194 -0.00005 -0.00199 -0.60861 D19 -2.64684 -0.00000 -0.00197 0.00009 -0.00188 -2.64872 D20 -0.00051 -0.00002 -0.00140 0.00087 -0.00052 -0.00103 D21 3.13335 -0.00001 0.00046 -0.00074 -0.00028 3.13307 D22 -0.00110 0.00001 0.00170 -0.00149 0.00021 -0.00089 D23 -3.13481 -0.00000 -0.00020 0.00016 -0.00003 -3.13485 D24 0.00230 0.00001 -0.00126 0.00147 0.00021 0.00250 D25 3.13350 -0.00003 -0.00063 -0.00002 -0.00065 3.13285 D26 -0.00897 0.00003 0.00170 -0.00034 0.00135 -0.00761 D27 -3.12148 -0.00005 0.00031 -0.00181 -0.00150 -3.12299 D28 0.01311 0.00004 -0.00120 0.00210 0.00090 0.01401 D29 -3.14137 0.00001 -0.00087 0.00075 -0.00012 -3.14150 D30 0.93146 -0.00000 -0.00363 -0.00162 -0.00525 0.92621 D31 3.04876 -0.00015 -0.00451 -0.00178 -0.00629 3.04247 D32 -1.12189 -0.00010 -0.00456 -0.00076 -0.00531 -1.12720 D33 3.05874 0.00010 -0.00330 -0.00056 -0.00387 3.05488 D34 -1.10714 -0.00004 -0.00418 -0.00072 -0.00490 -1.11205 D35 1.00539 0.00000 -0.00423 0.00030 -0.00393 1.00146 D36 -1.13555 0.00007 -0.00291 -0.00133 -0.00424 -1.13978 D37 0.98175 -0.00008 -0.00379 -0.00149 -0.00528 0.97648 D38 3.09428 -0.00003 -0.00383 -0.00047 -0.00430 3.08998 D39 -1.05543 -0.00004 -0.00116 0.00049 -0.00067 -1.05610 D40 1.07357 -0.00000 -0.00234 0.00116 -0.00119 1.07238 D41 3.13736 -0.00000 -0.00246 0.00175 -0.00071 3.13664 D42 3.11723 0.00007 -0.00005 -0.00015 -0.00020 3.11703 D43 -1.03695 0.00011 -0.00124 0.00052 -0.00072 -1.03767 D44 1.02683 0.00011 -0.00135 0.00111 -0.00024 1.02659 D45 1.01257 -0.00017 -0.00040 -0.00130 -0.00170 1.01087 D46 3.14157 -0.00013 -0.00159 -0.00063 -0.00222 3.13935 D47 -1.07783 -0.00013 -0.00171 -0.00004 -0.00175 -1.07957 D48 -0.00738 -0.00014 -0.00433 -0.00008 -0.00441 -0.01179 D49 -3.13174 -0.00021 -0.00406 -0.00200 -0.00607 -3.13781 D50 2.07328 -0.00008 -0.00429 0.00014 -0.00415 2.06913 D51 -1.05108 -0.00015 -0.00403 -0.00178 -0.00581 -1.05688 D52 -2.10882 0.00005 -0.00446 0.00141 -0.00305 -2.11187 D53 1.05001 -0.00002 -0.00419 -0.00051 -0.00471 1.04530 D54 1.00607 -0.00011 -0.00128 0.00167 0.00039 1.00646 D55 3.10109 -0.00012 -0.00116 0.00146 0.00030 3.10139 D56 -1.09139 -0.00012 -0.00119 0.00150 0.00031 -1.09109 D57 -1.13376 0.00017 0.00073 0.00090 0.00163 -1.13213 D58 0.96126 0.00016 0.00085 0.00069 0.00154 0.96280 D59 3.05197 0.00016 0.00082 0.00072 0.00154 3.05351 D60 3.08481 -0.00001 -0.00009 0.00096 0.00087 3.08568 D61 -1.10335 -0.00002 0.00003 0.00075 0.00078 -1.10257 D62 0.98735 -0.00002 -0.00000 0.00078 0.00078 0.98814 D63 2.37373 0.00002 0.00163 -0.00207 -0.00043 2.37330 D64 -0.79958 0.00010 0.00315 -0.00047 0.00269 -0.79690 D65 -1.75861 -0.00011 0.00095 -0.00251 -0.00156 -1.76017 D66 1.35126 -0.00003 0.00247 -0.00092 0.00156 1.35282 D67 0.31406 -0.00003 0.00182 -0.00291 -0.00109 0.31297 D68 -2.85926 0.00005 0.00334 -0.00131 0.00203 -2.85723 D69 -0.01115 -0.00009 0.00014 -0.00285 -0.00271 -0.01385 D70 -3.13884 -0.00006 -0.00021 -0.00140 -0.00161 -3.14045 D71 3.10398 -0.00001 0.00039 -0.00071 -0.00032 3.10366 D72 -0.02372 0.00003 0.00004 0.00074 0.00078 -0.02293 D73 2.86512 0.00004 -0.00018 0.00182 0.00164 2.86677 D74 -0.27737 0.00004 -0.00014 0.00178 0.00163 -0.27574 D75 -0.29108 0.00001 0.00019 0.00030 0.00049 -0.29059 D76 2.84961 0.00001 0.00023 0.00025 0.00048 2.85008 D77 3.13097 -0.00001 -0.00001 -0.00016 -0.00017 3.13080 D78 -0.02939 -0.00000 -0.00021 0.00019 -0.00002 -0.02941 D79 -0.00972 -0.00001 -0.00005 -0.00012 -0.00016 -0.00989 D80 3.11310 -0.00000 -0.00025 0.00023 -0.00001 3.11309 D81 -3.13412 0.00001 0.00008 0.00006 0.00015 -3.13397 D82 -0.00153 0.00001 0.00028 0.00000 0.00028 -0.00125 D83 0.00659 0.00001 0.00012 0.00002 0.00014 0.00672 D84 3.13918 0.00001 0.00031 -0.00004 0.00027 3.13945 D85 0.00627 0.00000 -0.00004 0.00013 0.00009 0.00635 D86 3.13837 0.00000 -0.00017 0.00028 0.00011 3.13848 D87 -3.11679 -0.00000 0.00015 -0.00022 -0.00007 -3.11686 D88 0.01531 -0.00000 0.00003 -0.00007 -0.00004 0.01527 D89 3.13835 0.00000 -0.00012 0.00019 0.00008 3.13843 D90 0.00042 0.00000 0.00007 -0.00005 0.00002 0.00044 D91 0.00622 0.00000 0.00000 0.00005 0.00005 0.00627 D92 -3.13171 0.00000 0.00019 -0.00019 -0.00000 -3.13171 D93 -3.14143 -0.00000 0.00019 -0.00029 -0.00011 -3.14154 D94 0.00394 -0.00000 -0.00003 -0.00007 -0.00009 0.00385 D95 -0.00351 -0.00000 -0.00000 -0.00005 -0.00005 -0.00356 D96 -3.14131 -0.00000 -0.00022 0.00018 -0.00004 -3.14135 D97 -0.00006 -0.00000 -0.00009 0.00006 -0.00003 -0.00009 D98 -3.13261 -0.00001 -0.00028 0.00012 -0.00016 -3.13277 D99 3.13773 -0.00000 0.00012 -0.00016 -0.00004 3.13769 D100 0.00518 -0.00001 -0.00007 -0.00011 -0.00018 0.00501 D101 -3.12596 -0.00002 0.00026 -0.00074 -0.00048 -3.12643 D102 0.01612 -0.00004 -0.00013 -0.00065 -0.00077 0.01535 D103 -0.00066 0.00005 0.00001 0.00108 0.00109 0.00043 D104 3.14142 0.00003 -0.00038 0.00117 0.00079 -3.14097 D105 -0.01271 -0.00002 -0.00115 0.00176 0.00061 -0.01210 D106 3.12618 0.00002 0.00002 0.00033 0.00035 3.12653 D107 -3.13760 -0.00009 -0.00089 -0.00010 -0.00100 -3.13859 D108 0.00129 -0.00006 0.00028 -0.00153 -0.00125 0.00004 D109 3.14107 -0.00002 0.00002 -0.00041 -0.00038 3.14068 D110 -0.00034 -0.00002 -0.00033 0.00010 -0.00023 -0.00057 D111 -0.00101 -0.00000 0.00041 -0.00050 -0.00008 -0.00110 D112 3.14077 0.00000 0.00006 0.00001 0.00007 3.14084 D113 -3.14066 -0.00002 0.00000 -0.00039 -0.00039 -3.14105 D114 0.00058 0.00001 -0.00017 0.00027 0.00010 0.00068 D115 0.00075 -0.00002 0.00035 -0.00090 -0.00055 0.00020 D116 -3.14120 0.00000 0.00019 -0.00024 -0.00006 -3.14126 D117 -0.00014 0.00002 -0.00006 0.00047 0.00041 0.00027 D118 -3.14118 0.00003 0.00006 0.00045 0.00051 -3.14067 D119 -3.14137 -0.00000 0.00010 -0.00019 -0.00009 -3.14145 D120 0.00078 0.00001 0.00023 -0.00021 0.00002 0.00079 D121 3.13803 0.00005 0.00090 -0.00065 0.00025 3.13828 D122 -0.00090 0.00002 -0.00026 0.00076 0.00050 -0.00040 D123 -0.00410 0.00004 0.00078 -0.00063 0.00015 -0.00395 D124 3.14015 0.00001 -0.00038 0.00078 0.00040 3.14056 Item Value Threshold Converged? Maximum Force 0.000626 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.039007 0.000006 NO RMS Displacement 0.007724 0.000004 NO Predicted change in Energy=-5.801094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969569 7.961493 6.690277 2 9 0 -1.994021 10.818744 2.802006 3 9 0 2.385067 9.360217 -0.036616 4 8 0 1.078989 8.423482 4.478331 5 7 0 1.114941 11.199213 5.093298 6 7 0 2.123435 10.925703 5.945829 7 7 0 2.699000 12.613366 4.556406 8 7 0 -0.490405 7.383428 6.489964 9 7 0 3.771232 4.229537 11.973603 10 6 0 3.046615 11.798576 5.584555 11 6 0 1.475069 12.202340 4.273879 12 6 0 -0.109198 10.431964 5.117464 13 6 0 -0.056479 9.192693 4.184016 14 6 0 -1.355362 8.344027 4.378452 15 6 0 -1.372790 7.122090 3.452906 16 6 0 -1.478650 7.891873 5.806897 17 6 0 -2.188150 7.262335 8.044879 18 6 0 -0.866317 7.027594 7.766522 19 6 0 2.985007 4.706279 11.262334 20 6 0 0.122910 6.437472 8.677703 21 6 0 -0.114707 6.364276 10.057869 22 6 0 0.817603 5.794883 10.908605 23 6 0 2.018080 5.291274 10.388157 24 6 0 2.270905 5.365731 9.012132 25 6 0 1.328795 5.934405 8.170113 26 6 0 0.067856 9.647063 2.735011 27 6 0 1.183533 9.288964 1.977840 28 6 0 1.298545 9.720917 0.665858 29 6 0 0.336097 10.509118 0.055585 30 6 0 -0.781766 10.873299 0.798672 31 6 0 -0.895039 10.441386 2.109704 32 1 0 4.003173 11.852011 6.087250 33 1 0 0.822933 12.599230 3.508297 34 1 0 0.895292 7.977615 5.328846 35 1 0 -2.212658 8.981239 4.144291 36 1 0 -2.739373 7.047275 8.949143 37 1 0 -1.029115 6.770888 10.477224 38 1 0 0.626497 5.745229 11.975099 39 1 0 3.199856 4.975672 8.610144 40 1 0 1.519182 5.985462 7.103920 41 1 0 1.955462 8.673107 2.422107 42 1 0 0.459936 10.827990 -0.973168 43 1 0 -1.567559 11.487982 0.373642 44 1 0 -0.938788 11.084838 4.841310 45 1 0 -0.251012 10.106536 6.149500 46 1 0 -0.492493 6.500226 3.631788 47 1 0 -2.267853 6.521377 3.633105 48 1 0 -1.374066 7.432590 2.405213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922827 0.000000 3 F 8.710892 5.418625 0.000000 4 O 4.636482 4.241549 4.792501 0.000000 5 N 5.451274 3.880776 5.595636 2.843265 0.000000 6 N 5.939650 5.181555 6.189414 3.083103 1.348584 7 N 7.637147 5.321940 5.637144 4.492845 2.190280 8 N 2.553535 5.259590 7.400830 2.755246 4.368984 9 N 9.342346 12.679668 13.133572 9.000914 10.147456 10 C 7.220824 5.840434 6.162857 4.060362 2.081330 11 C 6.601407 4.014391 5.242722 3.805056 1.344397 12 C 4.093738 3.010565 5.825336 2.419562 1.444912 13 C 4.035256 2.882371 4.878826 1.402710 2.495023 14 C 2.845440 3.002880 5.875056 2.437695 3.842588 15 C 3.706058 3.804582 5.595308 2.959112 5.050012 16 C 1.734372 4.226293 7.157583 2.930736 4.263148 17 C 1.713004 6.338252 9.519768 4.974206 5.926318 18 C 2.540500 6.347515 8.769356 4.067545 5.336095 19 C 8.182732 11.564172 12.234596 7.967007 9.149445 20 C 3.979438 7.628941 9.465683 4.742683 6.042041 21 C 4.694893 8.719040 10.822346 6.066011 7.038154 22 C 6.068868 9.942904 11.617505 6.951710 7.944368 23 C 6.758774 10.207818 11.196735 6.754158 7.984668 24 C 6.292183 9.300033 9.891855 5.596951 7.122010 25 C 4.977443 7.982133 8.955574 4.459502 6.101698 26 C 5.264145 2.372480 3.624041 2.357691 3.011157 27 C 6.420086 3.621647 2.346656 2.648103 3.655111 28 C 7.589861 4.075456 1.343170 4.033174 4.671326 29 C 7.838173 3.614990 2.350905 4.945953 5.144063 30 C 6.926479 2.342197 3.607763 4.796239 4.706116 31 C 5.606709 1.352569 4.066290 3.684985 3.676432 32 H 8.007428 6.915693 6.806544 4.784797 3.123455 33 H 6.783559 3.406495 5.049543 4.294578 2.134841 34 H 4.097671 4.775465 5.737525 0.977710 3.237657 35 H 2.845143 2.286035 6.225969 3.355238 4.110102 36 H 2.447705 7.250297 10.599691 6.038377 6.852872 37 H 4.418583 8.730702 11.353506 6.569771 7.293401 38 H 6.765565 10.805244 12.666571 7.973664 8.794527 39 H 7.117782 9.739215 9.729058 5.784232 7.446310 40 H 4.921858 7.362722 7.945187 3.609907 5.602607 41 H 6.555883 4.510709 2.588822 2.249128 3.771332 42 H 8.871679 4.502659 2.595692 5.990303 6.113006 43 H 7.368964 2.554741 4.507655 5.765748 5.436390 44 H 4.159091 2.311511 6.149512 3.359463 2.072288 45 H 3.504883 3.840708 6.765644 2.719261 2.043362 46 H 4.198280 4.646797 5.469652 2.623949 5.176903 47 H 3.451469 4.385553 6.570809 3.941290 5.954629 48 H 4.602949 3.465231 4.879483 3.361126 5.254369 6 7 8 9 10 6 N 0.000000 7 N 2.260526 0.000000 8 N 4.435758 6.423644 0.000000 9 N 9.159036 11.245136 7.627508 0.000000 10 C 1.320866 1.357133 5.729207 9.931534 0.000000 11 C 2.201272 1.321655 5.656504 11.319174 2.085822 12 C 2.431998 3.599900 3.364914 10.026688 3.470585 13 C 3.295350 4.408213 2.962959 9.998098 4.287345 14 C 4.606924 5.890397 2.475760 10.044766 5.724159 15 C 5.736351 6.924688 3.173425 10.364850 6.778244 16 C 4.711522 6.427207 1.304501 8.888319 5.982457 17 C 6.034571 8.042836 2.305377 7.755448 7.350744 18 C 5.239160 7.363232 1.377508 6.858244 6.544791 19 C 8.227318 10.371754 6.482371 1.162470 9.085243 20 C 5.622228 7.858944 2.461135 5.389638 6.845221 21 C 6.536419 8.788298 3.729580 4.829872 7.715965 22 C 7.256697 9.506934 4.874294 3.508340 8.328165 23 C 7.175804 9.385414 5.085815 2.591229 8.153371 24 C 6.351161 8.518508 4.249384 3.508878 7.330178 25 C 5.521951 7.716531 2.869156 4.831005 6.635097 26 C 4.021153 4.363411 4.419883 11.332086 4.649937 27 C 4.394003 4.471833 5.176138 11.498230 4.772591 28 C 5.478142 5.046177 6.525673 12.811500 5.618362 29 C 6.169530 5.501688 7.200992 13.902247 6.291194 30 C 5.910682 5.409633 6.682432 13.774921 6.198170 31 C 4.905262 4.860141 5.357379 12.556180 5.427079 32 H 2.100348 2.150351 6.350012 9.633538 1.081925 33 H 3.230102 2.149037 6.149779 12.263998 3.145895 34 H 3.252726 5.033907 1.903001 8.153031 4.392417 35 H 5.082144 6.122628 3.319840 10.940006 6.137728 36 H 6.907170 8.936074 3.349391 7.712002 8.208104 37 H 6.909023 9.115343 4.069847 5.633910 8.113411 38 H 8.088896 10.320058 5.832485 3.490942 9.129022 39 H 6.607580 8.661294 4.889834 3.492284 7.465232 40 H 5.110017 7.197980 2.523825 5.645247 6.199502 41 H 4.185572 4.542436 4.918638 10.689875 4.578236 42 H 7.116832 6.227131 8.274448 14.903796 7.115945 43 H 6.707373 6.079928 7.444261 14.688322 6.967114 44 H 3.259217 3.956143 4.076707 10.956689 4.116463 45 H 2.520022 4.186253 2.754731 9.199877 3.749200 46 H 5.637616 6.957804 2.991525 9.639567 6.664165 47 H 6.635525 7.914193 3.473341 10.549265 7.739545 48 H 6.080321 6.932383 4.179529 11.326417 6.979432 11 12 13 14 15 11 C 0.000000 12 C 2.521065 0.000000 13 C 3.378119 1.552385 0.000000 14 C 4.786320 2.541367 1.563694 0.000000 15 C 5.881602 3.914420 2.560194 1.532994 0.000000 16 C 5.445616 2.966948 2.519613 1.503363 2.478921 17 C 7.214102 4.789399 4.814205 3.912324 4.665908 18 C 6.667731 4.379552 4.263548 3.667586 4.344276 19 C 10.359022 8.950810 8.915219 8.914026 9.263569 20 C 7.379411 5.355851 5.274149 4.929888 5.477620 21 C 8.370479 6.399509 6.519623 6.141207 6.766284 22 C 9.247019 7.476549 7.584803 7.339129 7.883321 23 C 9.243489 7.663694 7.616838 7.537637 7.933952 24 C 8.356053 6.819094 6.585823 6.594775 6.875050 25 C 7.381669 5.622679 5.331453 5.233324 5.564279 26 C 3.298152 2.514657 1.523655 2.534630 2.994382 27 C 3.720827 3.582575 2.532609 3.619646 3.661414 28 C 4.382515 4.722724 3.806907 4.766802 4.653769 29 C 4.685965 5.082014 4.350981 5.122092 5.092548 30 C 4.351634 4.393073 3.848510 4.420526 4.633124 31 C 3.660878 3.108738 2.562262 3.123784 3.612501 32 H 3.130871 4.457422 5.212969 6.628714 7.629738 33 H 1.081165 2.855754 3.582521 4.858898 5.901130 34 H 4.392881 2.660360 1.921697 2.470416 3.065171 35 H 4.898124 2.734267 2.166888 1.093538 2.154026 36 H 8.135988 5.749409 5.874281 4.948563 5.664077 37 H 8.617024 6.555666 6.812902 6.306840 7.041485 38 H 10.085790 8.338699 8.547073 8.269860 8.861190 39 H 8.602489 7.274597 6.926586 7.071284 7.218955 40 H 6.830861 5.135076 4.614638 4.610208 4.794302 41 H 4.014390 3.823787 2.724371 3.859681 3.813852 42 H 5.518228 6.129971 5.434834 6.172942 6.056625 43 H 4.997974 5.074036 4.697942 5.095879 5.346103 44 H 2.719833 1.091203 2.188770 2.810661 4.221302 45 H 3.299955 1.091381 2.176254 2.731784 4.175755 46 H 6.066110 4.220511 2.782884 2.168329 1.092537 47 H 6.833257 4.706995 3.511354 2.170308 1.092916 48 H 5.861740 4.237032 2.828098 2.173646 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.430693 0.000000 18 C 2.227568 1.371068 0.000000 19 C 7.735246 6.606587 5.695779 0.000000 20 C 3.594690 2.534139 1.468694 4.227168 0.000000 21 C 4.718544 3.026187 2.501036 3.715900 1.402384 22 C 5.974744 4.403282 3.771982 2.451086 2.423313 23 C 6.322829 5.202730 4.267027 1.428759 2.798409 24 C 5.542029 4.941241 3.762379 2.451168 2.423707 25 C 4.159112 3.761381 2.485249 3.716606 1.401743 26 C 3.861199 6.242690 5.748948 10.277954 6.754264 27 C 4.868343 7.230798 6.544045 10.509431 7.358267 28 C 6.122785 8.523591 7.896838 11.843819 8.738008 29 C 6.574259 8.985669 8.545488 12.894995 9.537540 30 C 5.869998 8.217329 7.959116 12.716483 9.087030 31 C 4.528781 6.856004 6.607147 11.476795 7.759262 32 H 6.768432 7.951724 7.057400 8.881421 7.147316 33 H 5.721893 7.624280 7.213125 11.273789 8.073416 34 H 2.423115 4.170861 3.154057 7.090474 3.766093 35 H 2.118902 4.262607 4.330118 9.795792 5.698899 36 H 3.489481 1.080644 2.215247 6.603002 2.939082 37 H 4.823965 2.738830 2.727693 4.581722 2.162546 38 H 6.861956 5.066605 4.645974 2.673952 3.406703 39 H 6.184726 5.880388 4.632045 2.674480 3.407202 40 H 3.782019 4.032384 2.686203 4.591008 2.151901 41 H 4.884696 7.125683 6.263619 9.743988 6.891211 42 H 7.638598 10.052434 9.622065 13.912542 10.607994 43 H 6.516147 8.780040 8.662648 13.611795 9.865230 44 H 3.379177 5.141526 5.002334 9.864670 6.119078 45 H 2.555231 3.928670 3.531748 8.110219 4.471427 46 H 2.764106 4.788677 4.184959 8.575342 5.083691 47 H 2.688210 4.474273 4.393825 9.438869 5.583077 48 H 3.434142 5.700662 5.400506 10.241234 6.524976 21 22 23 24 25 21 C 0.000000 22 C 1.384616 0.000000 23 C 2.410229 1.402010 0.000000 24 C 2.789588 2.427523 1.401038 0.000000 25 C 2.414976 2.789287 2.410072 1.385625 0.000000 26 C 8.027096 9.066920 9.019252 7.911098 6.701800 27 C 8.690576 9.596931 9.349408 8.127448 7.044034 28 C 10.073440 10.979932 10.708060 9.464324 8.405500 29 C 10.836449 11.842462 11.696880 10.507981 9.367978 30 C 10.320319 11.426243 11.443616 10.349543 9.120597 31 C 8.966887 10.096721 10.175593 9.133947 7.873174 32 H 7.927042 8.371507 8.092074 7.323081 6.819727 33 H 9.091244 10.053045 10.107772 9.203930 8.149130 34 H 5.097708 5.992000 5.837269 4.720259 3.526391 35 H 6.798551 8.067917 8.396478 7.541228 6.167036 36 H 2.929955 4.249712 5.271400 5.285305 4.288981 37 H 1.085050 2.132848 3.388596 3.874415 3.403264 38 H 2.146712 1.084619 2.158927 3.409878 3.873878 39 H 3.874333 3.410155 2.158131 1.084754 2.147944 40 H 3.396897 3.873520 3.393671 2.142528 1.084261 41 H 8.241430 9.033247 8.654401 7.380154 6.397873 42 H 11.913805 12.908781 12.734313 11.524847 10.406809 43 H 11.052031 12.210070 12.310422 11.262294 10.000802 44 H 7.083452 8.238968 8.548447 7.772134 6.538334 45 H 5.412803 6.510097 6.804538 6.085225 4.897483 46 H 6.438612 7.427376 7.308424 6.153987 4.922767 47 H 6.777781 7.936040 8.094016 7.132305 5.819352 48 H 7.828820 8.932702 8.934163 7.823624 6.540954 26 27 28 29 30 26 C 0.000000 27 C 1.395091 0.000000 28 C 2.408619 1.386040 0.000000 29 C 2.827440 2.429401 1.385641 0.000000 30 C 2.444365 2.786207 2.381872 1.390835 0.000000 31 C 1.396110 2.380320 2.723155 2.395765 1.384986 32 H 5.620144 5.604180 6.422466 7.185527 7.198790 33 H 3.143788 3.664723 4.073126 4.065317 3.591095 34 H 3.193695 3.609981 4.994514 5.876095 5.632050 35 H 2.762270 4.040090 4.997516 5.054512 4.101282 36 H 7.297593 8.307432 9.595100 10.026876 9.214167 37 H 8.331722 9.136523 10.506359 11.155660 10.515005 38 H 10.045677 10.621373 12.006527 12.839541 12.377110 39 H 8.133173 8.164405 9.446905 10.583035 10.566665 40 H 5.882265 6.107577 7.446540 8.458262 8.303100 41 H 2.146988 1.082833 2.147989 3.404953 3.868953 42 H 3.911382 3.405971 2.148320 1.084134 2.164092 43 H 3.411690 3.870095 3.379713 2.164080 1.084415 44 H 2.741718 3.991099 4.929537 4.985975 4.051213 45 H 3.459989 4.486546 5.711406 6.135354 5.431481 46 H 3.319757 3.649887 4.730477 5.435716 5.218620 47 H 4.004001 4.723506 5.635673 5.956617 5.402009 48 H 2.663043 3.189057 3.924875 4.232072 3.843212 31 32 33 34 35 31 C 0.000000 32 H 6.465541 0.000000 33 H 3.092537 4.162122 0.000000 34 H 4.431515 5.024445 4.967793 0.000000 35 H 2.829787 7.117091 4.765413 3.474160 0.000000 36 H 7.854901 8.760014 8.550850 5.213720 5.206174 37 H 9.138157 8.391281 9.271763 5.627196 6.811202 38 H 11.031545 9.130252 10.895075 7.016302 8.936114 39 H 9.428568 7.368470 9.476140 5.008951 8.079834 40 H 7.115189 6.451374 7.560106 2.740219 5.626786 41 H 3.368940 5.266102 4.228105 3.171246 4.520408 42 H 3.389620 7.965717 4.832452 6.930335 6.061488 43 H 2.135781 7.988172 4.095777 6.553042 4.573588 44 H 2.806709 5.154017 2.678426 3.640930 2.556112 45 H 4.104491 4.598765 3.787193 2.553389 3.022452 46 H 4.243998 7.408233 6.240469 2.643602 3.062197 47 H 4.424007 8.588612 6.819739 3.873197 2.513022 48 H 3.060987 7.874222 5.721693 3.740944 2.475064 36 37 38 39 40 36 H 0.000000 37 H 2.310066 0.000000 38 H 4.709652 2.456961 0.000000 39 H 6.299278 4.959131 4.305499 0.000000 40 H 4.761049 4.299987 4.958123 2.472458 0.000000 41 H 8.202866 8.798355 10.079598 7.315145 5.416009 42 H 11.089709 12.238825 13.911141 11.558401 9.476889 43 H 9.727910 11.163479 13.129620 11.531625 9.225093 44 H 6.034758 7.098017 9.047237 8.285794 6.096282 45 H 4.836220 5.519166 7.329982 6.655000 4.585603 46 H 5.798448 6.871770 8.451805 6.382925 4.045679 47 H 5.362757 6.959791 8.863890 7.553539 5.164823 48 H 6.695935 8.106430 9.921298 8.090634 5.704639 41 42 43 44 45 41 H 0.000000 42 H 4.290455 0.000000 43 H 4.952919 2.521949 0.000000 44 H 4.477239 5.985863 4.529673 0.000000 45 H 4.562533 7.194327 6.082945 1.772419 0.000000 46 H 3.489588 6.390797 6.053841 4.762435 4.404845 47 H 4.892121 6.870626 5.981779 4.904217 4.822164 48 H 3.553157 5.128915 4.539926 4.411683 4.736130 46 47 48 46 H 0.000000 47 H 1.775486 0.000000 48 H 1.775094 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301871 0.0725189 0.0656468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0465212950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.003316 -0.000901 0.000942 Rot= 1.000000 0.000019 0.000013 -0.000092 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1363 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1506. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180432 A.U. after 8 cycles NFock= 8 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 -0.000101679 -0.000061576 -0.000020144 2 9 -0.000004289 -0.000000024 0.000016469 3 9 -0.000005736 -0.000000647 0.000011710 4 8 -0.000079025 -0.000093749 0.000188434 5 7 0.000076432 0.000028389 -0.000012842 6 7 -0.000011770 -0.000074353 0.000062724 7 7 -0.000029003 0.000059801 -0.000057126 8 7 -0.000045416 -0.000076866 -0.000060325 9 7 0.000051922 -0.000003880 0.000038178 10 6 -0.000116921 -0.000052511 -0.000036354 11 6 0.000079401 0.000058240 -0.000014078 12 6 0.000005864 -0.000009201 0.000047181 13 6 0.000039249 -0.000004064 0.000017556 14 6 -0.000107338 0.000037852 0.000022494 15 6 0.000046648 0.000020544 -0.000004568 16 6 0.000200707 0.000071074 0.000005830 17 6 0.000017033 0.000073042 0.000041568 18 6 -0.000027984 -0.000012486 -0.000035529 19 6 -0.000090646 -0.000006911 -0.000070347 20 6 -0.000046217 0.000003743 0.000029602 21 6 -0.000007467 -0.000009349 0.000029459 22 6 -0.000023391 0.000006963 0.000036536 23 6 0.000033153 0.000005376 0.000012522 24 6 0.000026717 -0.000005942 -0.000024879 25 6 0.000073586 -0.000028838 -0.000019319 26 6 -0.000016460 0.000024505 0.000030646 27 6 -0.000009405 0.000011073 -0.000015036 28 6 0.000054022 -0.000020333 -0.000006740 29 6 -0.000062493 0.000017539 0.000018642 30 6 0.000010558 0.000007328 -0.000034358 31 6 0.000055674 -0.000036348 0.000027486 32 1 -0.000011414 -0.000006299 -0.000003260 33 1 0.000001151 0.000001423 0.000011774 34 1 0.000037817 0.000091175 -0.000203312 35 1 -0.000018202 -0.000052968 -0.000010033 36 1 0.000013550 0.000017951 0.000013229 37 1 0.000008445 -0.000006243 0.000000918 38 1 -0.000008726 0.000005151 -0.000002443 39 1 0.000000987 -0.000000622 -0.000007900 40 1 -0.000009313 0.000010899 0.000006367 41 1 0.000008841 -0.000005846 -0.000007855 42 1 0.000004962 0.000001373 -0.000007037 43 1 0.000001868 0.000000009 0.000008135 44 1 0.000010024 -0.000012326 -0.000006474 45 1 -0.000021022 0.000015914 -0.000012379 46 1 -0.000009405 -0.000007936 -0.000001999 47 1 0.000004316 0.000015258 0.000003535 48 1 0.000000394 0.000004697 -0.000006658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203312 RMS 0.000046490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225479 RMS 0.000027292 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.66D-06 DEPred=-5.80D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.7838D-01 6.4668D-02 Trust test= 9.76D-01 RLast= 2.16D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00328 0.00370 0.00666 0.00811 Eigenvalues --- 0.00943 0.01155 0.01295 0.01559 0.01609 Eigenvalues --- 0.01801 0.01867 0.02062 0.02072 0.02081 Eigenvalues --- 0.02139 0.02148 0.02163 0.02183 0.02183 Eigenvalues --- 0.02185 0.02205 0.02213 0.02219 0.02235 Eigenvalues --- 0.02238 0.02246 0.02254 0.02264 0.02269 Eigenvalues --- 0.02363 0.02478 0.02495 0.02620 0.02938 Eigenvalues --- 0.03258 0.04485 0.04667 0.05030 0.05420 Eigenvalues --- 0.05569 0.05624 0.05894 0.05977 0.06285 Eigenvalues --- 0.06925 0.08261 0.08594 0.09585 0.12735 Eigenvalues --- 0.15663 0.15777 0.15922 0.15984 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16021 0.16152 0.17052 0.18300 Eigenvalues --- 0.18884 0.19215 0.21329 0.21856 0.22035 Eigenvalues --- 0.22378 0.22890 0.23211 0.23367 0.23677 Eigenvalues --- 0.23918 0.24297 0.24602 0.24938 0.24977 Eigenvalues --- 0.25005 0.25013 0.25137 0.25811 0.26069 Eigenvalues --- 0.27709 0.27728 0.29235 0.30179 0.30711 Eigenvalues --- 0.30792 0.32613 0.33583 0.34379 0.34459 Eigenvalues --- 0.34525 0.34588 0.34655 0.34793 0.35329 Eigenvalues --- 0.35419 0.35438 0.35452 0.35484 0.35494 Eigenvalues --- 0.35662 0.35822 0.35887 0.35949 0.36163 Eigenvalues --- 0.38829 0.40107 0.40974 0.41732 0.42446 Eigenvalues --- 0.42959 0.43044 0.45510 0.46032 0.46669 Eigenvalues --- 0.46766 0.46888 0.47029 0.47477 0.47742 Eigenvalues --- 0.47836 0.48117 0.49073 0.50950 0.52346 Eigenvalues --- 0.52696 0.54224 0.54637 0.56953 0.59655 Eigenvalues --- 0.63213 0.64489 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.18038953D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27917 -0.03851 -0.05558 0.20316 -0.26468 RFO-DIIS coefs: 0.09065 -0.01774 -0.12514 -0.05580 -0.01552 Iteration 1 RMS(Cart)= 0.00317678 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27749 0.00007 -0.00017 0.00036 0.00019 3.27768 R2 3.23711 0.00001 0.00006 -0.00002 0.00004 3.23715 R3 2.55599 0.00001 0.00017 -0.00006 0.00010 2.55609 R4 2.53822 -0.00001 -0.00018 0.00004 -0.00014 2.53808 R5 2.65074 -0.00003 -0.00018 0.00000 -0.00018 2.65056 R6 1.84760 -0.00023 -0.00009 -0.00040 -0.00050 1.84711 R7 2.54845 -0.00006 -0.00000 -0.00017 -0.00018 2.54828 R8 2.54054 0.00006 0.00011 0.00015 0.00026 2.54080 R9 2.73049 -0.00000 -0.00024 0.00018 -0.00006 2.73043 R10 2.49608 -0.00003 0.00006 -0.00009 -0.00003 2.49604 R11 2.56461 0.00005 -0.00011 0.00019 0.00009 2.56470 R12 2.49757 -0.00009 -0.00007 -0.00018 -0.00025 2.49732 R13 2.46515 -0.00003 0.00000 -0.00001 -0.00000 2.46515 R14 2.60311 0.00002 -0.00013 0.00012 -0.00001 2.60311 R15 2.19675 0.00006 -0.00008 0.00013 0.00005 2.19680 R16 2.04454 -0.00001 0.00002 -0.00006 -0.00005 2.04449 R17 2.04311 -0.00001 0.00004 -0.00008 -0.00004 2.04307 R18 2.93358 -0.00001 -0.00007 0.00018 0.00011 2.93369 R19 2.06207 -0.00001 0.00008 -0.00015 -0.00007 2.06201 R20 2.06241 -0.00001 0.00013 -0.00017 -0.00005 2.06237 R21 2.95495 0.00000 -0.00010 0.00024 0.00013 2.95509 R22 2.87929 -0.00004 0.00025 -0.00014 0.00011 2.87940 R23 2.89694 -0.00002 0.00005 -0.00009 -0.00004 2.89689 R24 2.84094 -0.00002 -0.00014 0.00007 -0.00007 2.84088 R25 2.06649 -0.00001 0.00009 -0.00017 -0.00008 2.06641 R26 2.06460 -0.00000 0.00001 0.00001 0.00001 2.06461 R27 2.06531 -0.00001 0.00003 -0.00012 -0.00009 2.06522 R28 2.06497 0.00001 -0.00002 0.00007 0.00005 2.06502 R29 2.59094 0.00000 0.00005 -0.00001 0.00004 2.59099 R30 2.04212 0.00000 -0.00001 0.00003 0.00002 2.04214 R31 2.77543 0.00004 -0.00004 0.00014 0.00010 2.77553 R32 2.69996 -0.00004 0.00013 -0.00029 -0.00016 2.69980 R33 2.65012 0.00003 -0.00009 0.00024 0.00015 2.65027 R34 2.64891 0.00007 -0.00015 0.00040 0.00025 2.64916 R35 2.61654 -0.00001 -0.00002 -0.00007 -0.00010 2.61645 R36 2.05045 -0.00001 0.00003 -0.00006 -0.00003 2.05042 R37 2.64942 0.00004 -0.00007 0.00029 0.00022 2.64964 R38 2.04963 -0.00000 0.00002 0.00000 0.00003 2.04966 R39 2.64758 0.00002 -0.00008 0.00019 0.00011 2.64768 R40 2.61845 -0.00001 0.00000 -0.00009 -0.00009 2.61836 R41 2.04989 0.00000 0.00001 0.00004 0.00005 2.04994 R42 2.04896 -0.00001 0.00001 -0.00003 -0.00002 2.04893 R43 2.63634 0.00002 -0.00005 0.00009 0.00004 2.63638 R44 2.63827 -0.00006 0.00005 -0.00018 -0.00013 2.63814 R45 2.61924 -0.00000 0.00006 0.00002 0.00008 2.61931 R46 2.04626 0.00001 -0.00004 0.00005 0.00002 2.04627 R47 2.61848 0.00004 -0.00006 0.00017 0.00012 2.61860 R48 2.62830 -0.00002 0.00004 -0.00011 -0.00006 2.62823 R49 2.04872 0.00001 -0.00002 0.00005 0.00003 2.04875 R50 2.61724 0.00001 -0.00008 0.00005 -0.00002 2.61722 R51 2.04925 -0.00000 0.00002 -0.00003 -0.00001 2.04924 A1 1.56505 -0.00001 -0.00001 0.00000 -0.00001 1.56503 A2 1.85512 0.00000 0.00077 -0.00049 0.00029 1.85541 A3 1.91380 0.00006 -0.00021 0.00046 0.00025 1.91405 A4 2.11214 -0.00008 0.00051 -0.00072 -0.00021 2.11193 A5 2.25667 0.00002 -0.00025 0.00024 -0.00001 2.25666 A6 1.78824 -0.00009 0.00031 -0.00074 -0.00042 1.78782 A7 1.78486 -0.00006 0.00028 -0.00053 -0.00025 1.78461 A8 1.95973 -0.00001 -0.00006 -0.00010 -0.00016 1.95957 A9 2.00969 0.00010 -0.00034 0.00079 0.00045 2.01014 A10 2.12174 -0.00005 0.00017 -0.00048 -0.00031 2.12143 A11 2.15173 -0.00004 0.00017 -0.00032 -0.00014 2.15159 A12 1.92818 -0.00000 -0.00004 0.00001 -0.00002 1.92815 A13 2.14591 -0.00000 0.00007 -0.00009 -0.00001 2.14590 A14 2.20904 0.00000 -0.00002 0.00006 0.00004 2.20908 A15 1.96608 -0.00003 0.00016 -0.00022 -0.00006 1.96602 A16 1.89880 0.00001 -0.00027 0.00031 0.00004 1.89884 A17 1.85900 0.00002 0.00026 0.00015 0.00041 1.85941 A18 1.92973 0.00001 -0.00028 0.00017 -0.00011 1.92962 A19 1.91238 0.00001 0.00005 -0.00011 -0.00006 1.91232 A20 1.89539 -0.00001 0.00011 -0.00031 -0.00020 1.89519 A21 1.91675 0.00003 0.00002 0.00026 0.00028 1.91703 A22 1.92697 -0.00003 0.00016 -0.00034 -0.00018 1.92679 A23 1.87236 0.00000 0.00016 -0.00011 0.00006 1.87242 A24 1.90740 0.00001 -0.00015 0.00020 0.00005 1.90745 A25 1.91405 -0.00003 0.00002 -0.00015 -0.00014 1.91391 A26 1.92611 0.00002 -0.00020 0.00013 -0.00008 1.92603 A27 1.94655 -0.00003 0.00020 -0.00059 -0.00038 1.94617 A28 1.92783 -0.00004 0.00020 -0.00070 -0.00049 1.92734 A29 1.88423 0.00004 -0.00036 0.00092 0.00056 1.88478 A30 1.91028 0.00005 -0.00038 0.00059 0.00020 1.91048 A31 1.90316 -0.00002 0.00017 -0.00023 -0.00006 1.90310 A32 1.89065 0.00000 0.00017 0.00003 0.00020 1.89084 A33 1.92377 0.00002 -0.00017 0.00020 0.00003 1.92380 A34 1.92611 -0.00002 0.00011 -0.00025 -0.00015 1.92596 A35 1.93091 -0.00000 0.00012 -0.00004 0.00008 1.93100 A36 1.89655 -0.00000 -0.00004 0.00003 -0.00001 1.89654 A37 1.89616 -0.00000 -0.00012 0.00013 0.00000 1.89617 A38 1.88947 0.00001 0.00011 -0.00006 0.00004 1.88951 A39 1.98250 0.00001 0.00009 -0.00002 0.00007 1.98257 A40 2.14406 -0.00005 0.00042 -0.00030 0.00012 2.14418 A41 2.15631 0.00004 -0.00050 0.00031 -0.00019 2.15612 A42 1.92743 -0.00000 -0.00007 -0.00002 -0.00009 1.92734 A43 2.10627 0.00001 -0.00003 0.00007 0.00005 2.10631 A44 2.24924 -0.00001 0.00009 -0.00008 0.00001 2.24925 A45 1.98997 0.00001 0.00005 0.00015 0.00020 1.99018 A46 2.08854 0.00000 -0.00012 0.00000 -0.00011 2.08843 A47 2.20457 -0.00002 0.00006 -0.00015 -0.00008 2.20449 A48 2.11463 0.00002 0.00007 -0.00002 0.00006 2.11469 A49 2.09321 -0.00002 -0.00003 -0.00011 -0.00015 2.09307 A50 2.07534 0.00000 -0.00004 0.00013 0.00009 2.07543 A51 2.10838 -0.00000 0.00003 -0.00008 -0.00005 2.10833 A52 2.09855 0.00001 -0.00007 0.00017 0.00010 2.09865 A53 2.07611 -0.00000 0.00004 -0.00008 -0.00004 2.07607 A54 2.08999 -0.00001 0.00009 -0.00018 -0.00009 2.08990 A55 2.09941 -0.00001 0.00010 -0.00017 -0.00007 2.09935 A56 2.09375 0.00002 -0.00019 0.00035 0.00016 2.09390 A57 2.09373 -0.00001 0.00007 -0.00016 -0.00009 2.09365 A58 2.09504 -0.00002 0.00014 -0.00024 -0.00010 2.09493 A59 2.09441 0.00003 -0.00021 0.00039 0.00019 2.09460 A60 2.08972 -0.00002 0.00017 -0.00029 -0.00012 2.08960 A61 2.09369 0.00002 -0.00019 0.00033 0.00014 2.09383 A62 2.09976 0.00000 0.00002 -0.00004 -0.00002 2.09975 A63 2.10849 0.00000 -0.00004 0.00003 -0.00001 2.10848 A64 2.08316 -0.00001 -0.00006 0.00003 -0.00003 2.08313 A65 2.09150 0.00001 0.00010 -0.00006 0.00004 2.09155 A66 2.10002 0.00005 -0.00004 0.00025 0.00021 2.10023 A67 2.14044 -0.00005 0.00004 -0.00018 -0.00015 2.14030 A68 2.04262 0.00000 0.00000 -0.00006 -0.00006 2.04257 A69 2.09452 0.00000 0.00002 0.00004 0.00005 2.09457 A70 2.08681 0.00001 -0.00014 0.00009 -0.00005 2.08676 A71 2.10186 -0.00001 0.00012 -0.00013 -0.00001 2.10186 A72 2.06973 -0.00000 0.00008 -0.00004 0.00004 2.06977 A73 2.07634 0.00002 -0.00005 0.00014 0.00009 2.07643 A74 2.13712 -0.00002 -0.00003 -0.00011 -0.00013 2.13699 A75 2.06224 0.00000 0.00000 0.00008 0.00008 2.06233 A76 2.10122 -0.00001 -0.00007 -0.00005 -0.00012 2.10109 A77 2.11973 0.00000 0.00007 -0.00003 0.00004 2.11977 A78 2.08268 -0.00001 0.00002 -0.00009 -0.00007 2.08261 A79 2.11931 0.00001 0.00005 0.00003 0.00008 2.11940 A80 2.08119 -0.00000 -0.00008 0.00006 -0.00002 2.08117 A81 2.08274 -0.00002 0.00008 -0.00018 -0.00010 2.08264 A82 2.05326 0.00001 -0.00006 0.00004 -0.00002 2.05323 A83 2.14718 0.00002 -0.00002 0.00014 0.00012 2.14731 A84 3.14145 0.00000 0.00083 -0.00062 0.00022 3.14167 A85 3.14256 -0.00005 -0.00009 -0.00139 -0.00147 3.14108 D1 -0.00017 0.00006 -0.00044 0.00287 0.00243 0.00226 D2 3.11541 0.00005 -0.00020 0.00260 0.00241 3.11782 D3 0.00784 -0.00006 0.00019 -0.00259 -0.00239 0.00544 D4 -3.11196 -0.00003 0.00038 -0.00145 -0.00107 -3.11303 D5 1.27812 0.00002 0.00050 0.00048 0.00098 1.27910 D6 -0.82634 0.00001 0.00057 0.00027 0.00085 -0.82550 D7 -2.92588 -0.00000 0.00062 0.00038 0.00100 -2.92487 D8 0.00256 -0.00000 -0.00019 -0.00001 -0.00020 0.00237 D9 3.11093 -0.00000 0.00106 -0.00028 0.00078 3.11171 D10 -0.00336 -0.00000 0.00043 -0.00006 0.00037 -0.00299 D11 -3.13419 0.00000 -0.00055 0.00056 0.00002 -3.13417 D12 -3.10815 0.00000 -0.00098 0.00027 -0.00071 -3.10886 D13 0.04421 0.00001 -0.00195 0.00089 -0.00106 0.04314 D14 -1.56371 0.00001 0.00140 0.00088 0.00227 -1.56144 D15 2.57342 0.00002 0.00184 0.00058 0.00243 2.57585 D16 0.53332 0.00001 0.00172 0.00071 0.00242 0.53574 D17 1.53744 0.00001 0.00292 0.00055 0.00347 1.54091 D18 -0.60861 0.00002 0.00337 0.00025 0.00362 -0.60499 D19 -2.64872 0.00001 0.00324 0.00038 0.00362 -2.64510 D20 -0.00103 0.00001 -0.00011 0.00008 -0.00003 -0.00106 D21 3.13307 0.00000 0.00014 0.00007 0.00020 3.13327 D22 -0.00089 -0.00001 0.00035 -0.00011 0.00024 -0.00065 D23 -3.13485 -0.00000 0.00010 -0.00010 0.00000 -3.13484 D24 0.00250 0.00001 -0.00045 0.00009 -0.00036 0.00215 D25 3.13285 -0.00000 0.00057 -0.00056 0.00001 3.13286 D26 -0.00761 -0.00005 0.00056 -0.00231 -0.00174 -0.00936 D27 -3.12299 -0.00003 0.00030 -0.00203 -0.00173 -3.12472 D28 0.01401 0.00000 -0.00042 0.00026 -0.00016 0.01385 D29 -3.14150 0.00001 -0.00062 0.00094 0.00033 -3.14117 D30 0.92621 0.00001 0.00113 -0.00042 0.00071 0.92692 D31 3.04247 0.00000 0.00125 -0.00055 0.00070 3.04317 D32 -1.12720 0.00001 0.00091 -0.00036 0.00055 -1.12665 D33 3.05488 0.00000 0.00069 -0.00005 0.00064 3.05551 D34 -1.11205 -0.00001 0.00080 -0.00018 0.00063 -1.11142 D35 1.00146 0.00000 0.00047 0.00001 0.00048 1.00194 D36 -1.13978 0.00000 0.00068 -0.00040 0.00028 -1.13950 D37 0.97648 -0.00001 0.00079 -0.00052 0.00027 0.97675 D38 3.08998 0.00000 0.00046 -0.00033 0.00012 3.09011 D39 -1.05610 -0.00000 0.00040 0.00053 0.00093 -1.05517 D40 1.07238 0.00001 0.00020 0.00039 0.00058 1.07297 D41 3.13664 0.00001 0.00030 0.00057 0.00088 3.13752 D42 3.11703 -0.00002 0.00038 0.00028 0.00066 3.11769 D43 -1.03767 -0.00001 0.00017 0.00014 0.00031 -1.03735 D44 1.02659 -0.00001 0.00028 0.00033 0.00061 1.02720 D45 1.01087 -0.00001 0.00058 0.00026 0.00084 1.01171 D46 3.13935 0.00001 0.00038 0.00012 0.00050 3.13985 D47 -1.07957 0.00001 0.00048 0.00031 0.00079 -1.07878 D48 -0.01179 -0.00001 -0.00085 0.00055 -0.00030 -0.01209 D49 -3.13781 -0.00001 -0.00094 -0.00004 -0.00099 -3.13879 D50 2.06913 0.00001 -0.00073 0.00072 -0.00000 2.06913 D51 -1.05688 0.00001 -0.00082 0.00013 -0.00069 -1.05758 D52 -2.11187 0.00001 -0.00104 0.00096 -0.00008 -2.11195 D53 1.04530 0.00001 -0.00113 0.00036 -0.00077 1.04453 D54 1.00646 -0.00001 -0.00053 0.00076 0.00023 1.00669 D55 3.10139 -0.00002 -0.00062 0.00077 0.00014 3.10154 D56 -1.09109 -0.00002 -0.00034 0.00050 0.00015 -1.09093 D57 -1.13213 0.00002 -0.00066 0.00163 0.00097 -1.13117 D58 0.96280 0.00002 -0.00076 0.00164 0.00088 0.96368 D59 3.05351 0.00002 -0.00048 0.00137 0.00089 3.05440 D60 3.08568 0.00001 -0.00074 0.00139 0.00065 3.08633 D61 -1.10257 0.00000 -0.00084 0.00140 0.00056 -1.10201 D62 0.98814 -0.00000 -0.00056 0.00113 0.00057 0.98871 D63 2.37330 0.00001 -0.00321 -0.00028 -0.00348 2.36981 D64 -0.79690 -0.00001 -0.00292 -0.00058 -0.00350 -0.80040 D65 -1.76017 -0.00002 -0.00307 -0.00108 -0.00415 -1.76433 D66 1.35282 -0.00004 -0.00279 -0.00138 -0.00417 1.34865 D67 0.31297 -0.00002 -0.00299 -0.00101 -0.00400 0.30897 D68 -2.85723 -0.00003 -0.00270 -0.00131 -0.00401 -2.86124 D69 -0.01385 0.00004 0.00008 0.00190 0.00197 -0.01188 D70 -3.14045 0.00003 0.00029 0.00115 0.00145 -3.13900 D71 3.10366 0.00001 -0.00014 0.00065 0.00051 3.10417 D72 -0.02293 0.00000 0.00008 -0.00010 -0.00001 -0.02295 D73 2.86677 0.00001 0.00059 0.00083 0.00142 2.86818 D74 -0.27574 0.00001 0.00040 0.00104 0.00144 -0.27430 D75 -0.29059 0.00002 0.00036 0.00161 0.00197 -0.28862 D76 2.85008 0.00002 0.00018 0.00182 0.00200 2.85208 D77 3.13080 -0.00000 -0.00021 0.00005 -0.00016 3.13064 D78 -0.02941 0.00000 -0.00024 0.00026 0.00001 -0.02940 D79 -0.00989 -0.00000 -0.00003 -0.00016 -0.00019 -0.01008 D80 3.11309 -0.00000 -0.00006 0.00005 -0.00002 3.11307 D81 -3.13397 0.00000 0.00020 -0.00009 0.00012 -3.13386 D82 -0.00125 0.00000 0.00026 -0.00002 0.00023 -0.00101 D83 0.00672 0.00000 0.00002 0.00012 0.00015 0.00687 D84 3.13945 0.00000 0.00008 0.00018 0.00026 3.13971 D85 0.00635 0.00000 -0.00001 0.00007 0.00006 0.00642 D86 3.13848 0.00000 0.00002 0.00013 0.00015 3.13863 D87 -3.11686 -0.00000 0.00002 -0.00013 -0.00011 -3.11697 D88 0.01527 -0.00000 0.00006 -0.00008 -0.00002 0.01524 D89 3.13843 0.00000 0.00011 0.00008 0.00020 3.13862 D90 0.00044 0.00000 0.00006 0.00005 0.00011 0.00055 D91 0.00627 0.00000 0.00008 0.00003 0.00011 0.00638 D92 -3.13171 0.00000 0.00002 0.00000 0.00002 -3.13169 D93 -3.14154 -0.00000 -0.00012 -0.00012 -0.00024 3.14141 D94 0.00385 -0.00000 -0.00014 -0.00004 -0.00017 0.00368 D95 -0.00356 -0.00000 -0.00006 -0.00009 -0.00015 -0.00371 D96 -3.14135 -0.00000 -0.00008 -0.00000 -0.00008 -3.14144 D97 -0.00009 0.00000 0.00002 -0.00000 0.00002 -0.00007 D98 -3.13277 -0.00000 -0.00003 -0.00006 -0.00009 -3.13287 D99 3.13769 -0.00000 0.00004 -0.00008 -0.00004 3.13765 D100 0.00501 -0.00000 -0.00001 -0.00015 -0.00016 0.00485 D101 -3.12643 -0.00000 -0.00015 -0.00028 -0.00043 -3.12686 D102 0.01535 -0.00000 -0.00040 0.00001 -0.00039 0.01496 D103 0.00043 -0.00000 -0.00006 0.00028 0.00022 0.00065 D104 -3.14097 0.00000 -0.00031 0.00058 0.00026 -3.14071 D105 -0.01210 0.00000 -0.00004 0.00056 0.00052 -0.01158 D106 3.12653 0.00000 0.00017 0.00022 0.00039 3.12692 D107 -3.13859 0.00000 -0.00013 -0.00002 -0.00015 -3.13874 D108 0.00004 0.00000 0.00008 -0.00036 -0.00028 -0.00024 D109 3.14068 0.00000 0.00003 -0.00004 -0.00001 3.14067 D110 -0.00057 -0.00000 0.00005 -0.00012 -0.00007 -0.00064 D111 -0.00110 -0.00000 0.00028 -0.00034 -0.00006 -0.00115 D112 3.14084 -0.00000 0.00030 -0.00041 -0.00011 3.14072 D113 -3.14105 0.00000 -0.00003 -0.00007 -0.00010 -3.14114 D114 0.00068 -0.00000 0.00001 -0.00005 -0.00005 0.00063 D115 0.00020 0.00000 -0.00004 0.00000 -0.00004 0.00016 D116 -3.14126 0.00000 -0.00001 0.00002 0.00001 -3.14125 D117 0.00027 -0.00000 0.00006 -0.00007 -0.00001 0.00026 D118 -3.14067 -0.00000 0.00011 -0.00006 0.00004 -3.14062 D119 -3.14145 -0.00000 0.00002 -0.00009 -0.00006 -3.14152 D120 0.00079 -0.00000 0.00007 -0.00008 -0.00001 0.00078 D121 3.13828 0.00000 0.00013 -0.00008 0.00005 3.13833 D122 -0.00040 -0.00000 -0.00008 0.00025 0.00017 -0.00022 D123 -0.00395 0.00000 0.00008 -0.00009 -0.00000 -0.00395 D124 3.14056 -0.00000 -0.00013 0.00025 0.00012 3.14068 Item Value Threshold Converged? Maximum Force 0.000225 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.020103 0.000006 NO RMS Displacement 0.003177 0.000004 NO Predicted change in Energy=-1.067385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968077 7.965882 6.691494 2 9 0 -1.994448 10.816223 2.801316 3 9 0 2.386612 9.361150 -0.036010 4 8 0 1.079557 8.423879 4.479091 5 7 0 1.113535 11.200491 5.092902 6 7 0 2.123115 10.926299 5.943778 7 7 0 2.694949 12.618030 4.557200 8 7 0 -0.490429 7.381388 6.489268 9 7 0 3.769636 4.224315 11.971730 10 6 0 3.044523 11.801311 5.583213 11 6 0 1.471283 12.206172 4.275351 12 6 0 -0.109878 10.432151 5.117368 13 6 0 -0.055981 9.192612 4.184244 14 6 0 -1.354548 8.343211 4.378155 15 6 0 -1.369794 7.120706 3.453359 16 6 0 -1.477984 7.892060 5.806868 17 6 0 -2.186302 7.269084 8.047132 18 6 0 -0.865760 7.029132 7.766986 19 6 0 2.983191 4.701395 11.260888 20 6 0 0.122949 6.437530 8.677854 21 6 0 -0.113569 6.366051 10.058382 22 6 0 0.818155 5.795099 10.908632 23 6 0 2.016992 5.288215 10.387269 24 6 0 2.268870 5.361075 9.010928 25 6 0 1.327309 5.931298 8.169421 26 6 0 0.068692 9.646881 2.735174 27 6 0 1.184834 9.289535 1.978288 28 6 0 1.299701 9.721074 0.666114 29 6 0 0.336462 10.508106 0.055438 30 6 0 -0.781888 10.871407 0.798159 31 6 0 -0.894896 10.439800 2.109302 32 1 0 4.001583 11.854746 6.084899 33 1 0 0.817708 12.603847 3.511435 34 1 0 0.895606 7.977336 5.328894 35 1 0 -2.212391 8.979202 4.142877 36 1 0 -2.736708 7.057914 8.952821 37 1 0 -1.026620 6.775058 10.478323 38 1 0 0.627847 5.746677 11.975339 39 1 0 3.196547 4.968560 8.608313 40 1 0 1.516814 5.981286 7.103033 41 1 0 1.957236 8.674530 2.422936 42 1 0 0.460192 10.826678 -0.973440 43 1 0 -1.568286 11.485094 0.372823 44 1 0 -0.940054 11.084092 4.840910 45 1 0 -0.251801 10.106851 6.149404 46 1 0 -0.489250 6.499619 3.633764 47 1 0 -2.264585 6.519484 3.632916 48 1 0 -1.370010 7.430477 2.405423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919947 0.000000 3 F 8.710843 5.418612 0.000000 4 O 4.635496 4.241196 4.793017 0.000000 5 N 5.447728 3.880539 5.595502 2.843852 0.000000 6 N 5.936614 5.180880 6.186840 3.081628 1.348489 7 N 7.633319 5.321662 5.639142 4.495163 2.190266 8 N 2.553677 5.259387 7.401086 2.755441 4.371279 9 N 9.342216 12.679685 13.133380 9.000695 10.150871 10 C 7.217351 5.839570 6.161404 4.060446 2.080890 11 C 6.597403 4.014478 5.245933 3.807978 1.344533 12 C 4.090190 3.010516 5.825532 2.419775 1.444882 13 C 4.033792 2.882058 4.879058 1.402616 2.494996 14 C 2.845591 3.001946 5.875146 2.437532 3.842700 15 C 3.708686 3.804234 5.595165 2.957990 5.049720 16 C 1.734471 4.225021 7.157692 2.930331 4.262796 17 C 1.713025 6.335423 9.519741 4.972957 5.922191 18 C 2.540456 6.346169 8.769435 4.066919 5.335594 19 C 8.182532 11.564271 12.234751 7.967025 9.153027 20 C 3.979438 7.628238 9.465894 4.742393 6.043089 21 C 4.695062 8.718184 10.822120 6.065204 7.038009 22 C 6.068945 9.942383 11.617313 6.951101 7.945326 23 C 6.758666 10.207703 11.196882 6.754091 7.987588 24 C 6.292091 9.300204 9.892501 5.597570 7.126325 25 C 4.977363 7.982049 8.956289 4.460144 6.105331 26 C 5.263097 2.372400 3.624067 2.357716 3.010694 27 C 6.419738 3.621600 2.346657 2.648482 3.654813 28 C 7.589455 4.075520 1.343093 4.033605 4.671166 29 C 7.837099 3.614959 2.350955 4.946200 5.143859 30 C 6.924803 2.342219 3.607785 4.796314 4.705927 31 C 5.604893 1.352624 4.066220 3.684874 3.676182 32 H 8.004210 6.914683 6.803799 4.784110 3.122968 33 H 6.779061 3.407065 5.055780 4.298494 2.134938 34 H 4.096932 4.774970 5.737616 0.977448 3.239122 35 H 2.844877 2.285154 6.225739 3.355346 4.110773 36 H 2.447762 7.246851 10.599642 6.036887 6.847210 37 H 4.418981 8.729498 11.352940 6.568515 7.291603 38 H 6.765690 10.804602 12.666104 7.972778 8.794766 39 H 7.117635 9.739754 9.730117 5.785444 7.452115 40 H 4.921609 7.362767 7.946443 3.611444 5.607437 41 H 6.556026 4.510635 2.588866 2.249649 3.771078 42 H 8.870648 4.502683 2.595697 5.990588 6.112864 43 H 7.366809 2.554718 4.507716 5.765721 5.436204 44 H 4.154608 2.311589 6.149764 3.359535 2.072264 45 H 3.500824 3.840536 6.765844 2.719348 2.043621 46 H 4.200502 4.646682 5.470484 2.622691 5.176504 47 H 3.455700 4.384803 6.570367 3.940306 5.954417 48 H 4.605527 3.465534 4.878556 3.359660 5.253907 6 7 8 9 10 6 N 0.000000 7 N 2.260873 0.000000 8 N 4.437856 6.426658 0.000000 9 N 9.163178 11.250985 7.627100 0.000000 10 C 1.320850 1.357179 5.731714 9.937294 0.000000 11 C 2.201501 1.321523 5.659354 11.323724 2.085545 12 C 2.431748 3.599849 3.366613 10.028467 3.470138 13 C 3.293948 4.409104 2.963514 9.998213 4.286671 14 C 4.606264 5.891058 2.475601 10.044150 5.723849 15 C 5.734557 6.925400 3.171432 10.361731 6.777207 16 C 4.710973 6.427272 1.304500 8.887936 5.982084 17 C 6.030787 8.038498 2.305545 7.755404 7.346666 18 C 5.238833 7.363230 1.377505 6.858117 6.544682 19 C 8.231696 10.377650 6.482033 1.162496 9.091125 20 C 5.623600 7.860887 2.461099 5.389459 6.847082 21 C 6.536710 8.788516 3.729813 4.829826 7.716393 22 C 7.258230 9.508702 4.874370 3.508388 8.330148 23 C 7.179406 9.390182 5.085563 2.591170 8.158136 24 C 6.356129 8.525294 4.249020 3.508685 7.336723 25 C 5.526014 7.722109 2.868771 4.830767 6.640358 26 C 4.019043 4.364026 4.420214 11.332042 4.648490 27 C 4.391410 4.473267 5.176530 11.498110 4.771053 28 C 5.475794 5.047735 6.525934 12.811397 5.616908 29 C 6.167622 5.502736 7.200992 13.902185 6.289854 30 C 5.909269 5.410128 6.682358 13.774938 6.197007 31 C 4.903904 4.860440 5.357385 12.556178 5.425937 32 H 2.100136 2.150292 6.352371 9.640128 1.081900 33 H 3.230255 2.148921 6.152462 12.268131 3.145637 34 H 3.252883 5.036783 1.903343 8.153066 4.393780 35 H 5.082425 6.123293 3.320198 10.940043 6.137916 36 H 6.901929 8.929685 3.349552 7.712043 8.202238 37 H 6.907657 9.113182 4.070344 5.633882 8.111690 38 H 8.089749 10.320716 5.832649 3.491195 9.130070 39 H 6.614126 8.670496 4.889365 3.492120 7.474010 40 H 5.115136 7.205250 2.523097 5.645031 6.206161 41 H 4.182620 4.544281 4.919180 10.689653 4.576713 42 H 7.114995 6.228247 8.274401 14.903726 7.114659 43 H 6.706283 6.080109 7.443996 14.688328 6.966072 44 H 3.259482 3.955592 4.077899 10.958390 4.116099 45 H 2.520715 4.186223 2.756918 9.201938 3.749336 46 H 5.635256 6.958937 2.988548 9.635186 6.663020 47 H 6.634155 7.914767 3.471203 10.545873 7.738732 48 H 6.078046 6.932873 4.177781 11.322971 6.977867 11 12 13 14 15 11 C 0.000000 12 C 2.521153 0.000000 13 C 3.379701 1.552444 0.000000 14 C 4.787313 2.541517 1.563765 0.000000 15 C 5.882972 3.914330 2.559901 1.532971 0.000000 16 C 5.445666 2.966342 2.519214 1.503327 2.479052 17 C 7.209653 4.785399 4.812498 3.912410 4.668132 18 C 6.667460 4.378627 4.262913 3.667409 4.343940 19 C 10.363651 8.952736 8.915520 8.913519 9.260619 20 C 7.380871 5.356143 5.273995 4.929708 5.476345 21 C 8.370317 6.398969 6.519069 6.141186 6.765644 22 C 9.248180 7.476779 7.584497 7.338980 7.881970 23 C 9.247241 7.665215 7.617024 7.537223 7.931422 24 C 8.361650 6.821589 6.586539 6.594307 6.871882 25 C 7.386376 5.624786 5.332101 5.232913 5.561502 26 C 3.299905 2.514634 1.523715 2.534671 2.994427 27 C 3.723617 3.582691 2.532835 3.619855 3.661390 28 C 4.385402 4.722945 3.807149 4.766843 4.653692 29 C 4.688167 5.082138 4.351043 5.121735 5.092313 30 C 4.353073 4.393189 3.848489 4.419965 4.632869 31 C 3.662054 3.108821 2.562155 3.123245 3.612257 32 H 3.130556 4.456906 5.211840 6.628122 7.628095 33 H 1.081145 2.855819 3.585042 4.860342 5.903674 34 H 4.395954 2.661176 1.921624 2.470013 3.063247 35 H 4.899014 2.735188 2.167340 1.093497 2.153930 36 H 8.129605 5.744251 5.872186 4.948730 5.667141 37 H 8.614719 6.553975 6.811912 6.307035 7.041830 38 H 10.085944 8.338446 8.546535 8.269769 8.860174 39 H 8.610118 7.278048 6.927766 7.070712 7.215037 40 H 6.837182 5.138014 4.615802 4.609595 4.790710 41 H 4.017472 3.823893 2.724639 3.860126 3.813826 42 H 5.520427 6.130136 5.434915 6.172557 6.056370 43 H 4.998866 5.074086 4.697815 5.095076 5.345744 44 H 2.719093 1.091168 2.188720 2.810405 4.221185 45 H 3.299734 1.091357 2.176243 2.731996 4.175599 46 H 6.067954 4.220167 2.782617 2.168338 1.092544 47 H 6.834314 4.706944 3.511055 2.170144 1.092868 48 H 5.863176 4.237053 2.827718 2.173705 1.092761 16 17 18 19 20 16 C 0.000000 17 C 2.430761 0.000000 18 C 2.227448 1.371091 0.000000 19 C 7.734906 6.606429 5.695624 0.000000 20 C 3.594608 2.534153 1.468747 4.226963 0.000000 21 C 4.718655 3.026022 2.501192 3.715781 1.402465 22 C 5.974738 4.403131 3.772048 2.451052 2.423303 23 C 6.322574 5.202668 4.266959 1.428674 2.798290 24 C 5.541733 4.941453 3.762408 2.451071 2.423772 25 C 4.158836 3.761660 2.485306 3.716419 1.401876 26 C 3.860946 6.241459 5.748473 10.278129 6.754133 27 C 4.868424 7.230328 6.543957 10.509604 7.358377 28 C 6.122759 8.523139 7.896718 11.844010 8.738099 29 C 6.573801 8.984585 8.544973 12.895161 9.537360 30 C 5.869261 8.215639 7.958308 12.716665 9.086671 31 C 4.528019 6.854122 6.606276 11.476950 7.758868 32 H 6.768001 7.947866 7.057407 8.888105 7.149367 33 H 5.721901 7.619469 7.212574 11.277947 8.074530 34 H 2.422738 4.169963 3.153695 7.090723 3.766103 35 H 2.118985 4.262440 4.330168 9.795907 5.699116 36 H 3.489586 1.080654 2.215284 6.602848 2.939068 37 H 4.824305 2.738542 2.727963 4.581601 2.162666 38 H 6.862014 5.066356 4.646051 2.674079 3.406701 39 H 6.184351 5.880680 4.632076 2.674519 3.407303 40 H 3.781523 4.032718 2.686163 4.590876 2.151994 41 H 4.885078 7.125712 6.263826 9.744116 6.891500 42 H 7.638133 10.051424 9.621566 13.912706 10.607819 43 H 6.515128 8.777910 8.661569 13.611924 9.864670 44 H 3.378093 5.136855 5.001014 9.866448 6.119040 45 H 2.554634 3.923848 3.530704 8.112422 4.471846 46 H 2.763849 4.790603 4.183977 8.571142 5.081484 47 H 2.688637 4.478095 4.393971 9.435601 5.581974 48 H 3.434318 5.702742 5.400157 10.238042 6.523669 21 22 23 24 25 21 C 0.000000 22 C 1.384565 0.000000 23 C 2.410226 1.402127 0.000000 24 C 2.789830 2.427803 1.401094 0.000000 25 C 2.415225 2.789455 2.409993 1.385578 0.000000 26 C 8.026608 9.066605 9.019335 7.911638 6.702292 27 C 8.690254 9.596695 9.349546 8.128097 7.044727 28 C 10.073143 10.979724 10.708203 9.464925 8.406116 29 C 10.835960 11.842140 11.696930 10.508422 9.368334 30 C 10.319720 11.425879 11.443636 10.349902 9.120795 31 C 8.966257 10.096335 10.175591 9.134293 7.873362 32 H 7.927725 8.373884 8.097427 7.330192 6.825263 33 H 9.090648 10.053734 10.111075 9.209128 8.153492 34 H 5.097326 5.991797 5.837469 4.721023 3.527214 35 H 6.799030 8.068343 8.396636 7.541251 6.167030 36 H 2.929470 4.249346 5.271351 5.285683 4.289430 37 H 1.085034 2.132763 3.388594 3.874642 3.403519 38 H 2.146636 1.084632 2.159138 3.410187 3.874060 39 H 3.874603 3.410481 2.158290 1.084782 2.147916 40 H 3.397099 3.873677 3.393631 2.142502 1.084249 41 H 8.241198 9.033032 8.654554 7.380904 6.398768 42 H 11.913332 12.908468 12.734359 11.525265 10.407139 43 H 11.051282 12.209603 12.310348 11.262515 10.000803 44 H 7.082725 8.239052 8.549761 7.774263 6.539970 45 H 5.412282 6.510472 6.806333 6.088061 4.899928 46 H 6.436978 7.424914 7.304696 6.149586 4.918848 47 H 6.777685 7.934989 8.091305 7.128614 5.816145 48 H 7.828117 8.931242 8.931457 7.820267 6.538099 26 27 28 29 30 26 C 0.000000 27 C 1.395115 0.000000 28 C 2.408713 1.386082 0.000000 29 C 2.827436 2.429404 1.385703 0.000000 30 C 2.444377 2.786220 2.381956 1.390801 0.000000 31 C 1.396043 2.380242 2.723163 2.395677 1.384974 32 H 5.618091 5.601664 6.419966 7.183380 7.197095 33 H 3.147578 3.670148 4.079038 4.070336 3.594708 34 H 3.193517 3.609997 4.994540 5.875949 5.631802 35 H 2.762384 4.040160 4.997304 5.053846 4.100478 36 H 7.296037 8.306789 9.594506 10.025549 9.212089 37 H 8.330872 9.135848 10.505724 11.154828 10.514065 38 H 10.045143 10.620880 12.006073 12.839009 12.376574 39 H 8.134122 8.165479 9.447907 10.583872 10.567406 40 H 5.883182 6.108823 7.447622 8.458955 8.303539 41 H 2.146988 1.082842 2.148029 3.404990 3.868975 42 H 3.911395 3.405967 2.148318 1.084153 2.164099 43 H 3.411660 3.870100 3.379813 2.164094 1.084409 44 H 2.741764 3.991264 4.929833 4.986181 4.051431 45 H 3.459950 4.486661 5.711607 6.135428 5.431516 46 H 3.320244 3.650587 4.731286 5.436376 5.219083 47 H 4.003840 4.723290 5.635266 5.955913 5.401247 48 H 2.662902 3.188380 3.924205 4.231581 3.843070 31 32 33 34 35 31 C 0.000000 32 H 6.463973 0.000000 33 H 3.095495 4.161842 0.000000 34 H 4.431184 5.025231 4.971300 0.000000 35 H 2.829234 7.117140 4.766369 3.474193 0.000000 36 H 7.852591 8.754379 8.544000 5.212667 5.205941 37 H 9.137188 8.389770 9.268973 5.626460 6.811915 38 H 11.030994 9.131697 10.894700 7.015894 8.936645 39 H 9.429290 7.378026 9.483388 5.010155 8.079727 40 H 7.115619 6.458189 7.566150 2.741839 5.626455 41 H 3.368857 5.263373 4.233542 3.171392 4.520709 42 H 3.389578 7.963575 4.837381 6.930205 6.060740 43 H 2.135756 7.986732 4.098226 6.552692 4.572491 44 H 2.806926 5.153755 2.677104 3.641389 2.556688 45 H 4.104491 4.598975 3.786518 2.554332 3.023517 46 H 4.244238 7.406283 6.243773 2.641011 3.062147 47 H 4.423384 8.587322 6.821639 3.871496 2.512568 48 H 3.060955 7.871893 5.724781 3.738817 2.475258 36 37 38 39 40 36 H 0.000000 37 H 2.309018 0.000000 38 H 4.709054 2.456804 0.000000 39 H 6.299810 4.959387 4.305874 0.000000 40 H 4.761649 4.300200 4.958294 2.472446 0.000000 41 H 8.202802 8.797764 10.079088 7.316352 5.417642 42 H 11.088481 12.238019 13.910622 11.559203 9.477535 43 H 9.725302 11.162391 13.129006 11.532222 9.225262 44 H 6.028755 7.096174 9.046899 8.288820 6.098527 45 H 4.830107 5.517312 7.329830 6.658781 4.588866 46 H 5.801304 6.871144 8.449657 6.377726 4.040890 47 H 5.367886 6.961141 8.863375 7.548769 5.160460 48 H 6.698887 8.106738 9.920177 8.086428 5.701004 41 42 43 44 45 41 H 0.000000 42 H 4.290483 0.000000 43 H 4.952932 2.522035 0.000000 44 H 4.477374 5.986119 4.529821 0.000000 45 H 4.562669 7.194442 6.082892 1.772244 0.000000 46 H 3.490220 6.391495 6.054173 4.762123 4.404196 47 H 4.892039 6.869850 5.980829 4.904006 4.822158 48 H 3.552258 5.128404 4.539900 4.411957 4.736112 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775121 1.771133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302160 0.0724971 0.0656589 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0695553400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.001822 0.001147 -0.001354 Rot= 1.000000 -0.000041 -0.000008 0.000048 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2602 448. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180502 A.U. after 8 cycles NFock= 8 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 -0.000005279 0.000132013 0.000039304 2 9 0.000014934 0.000010128 -0.000010898 3 9 0.000029781 -0.000009098 -0.000016203 4 8 0.000002238 0.000018785 -0.000001328 5 7 -0.000122435 0.000064378 -0.000050253 6 7 0.000034276 0.000082348 -0.000048327 7 7 0.000017270 0.000010491 0.000071198 8 7 -0.000074332 0.000044729 0.000007797 9 7 -0.000012574 -0.000031553 0.000006395 10 6 0.000124848 -0.000043474 0.000042592 11 6 -0.000050270 -0.000102267 -0.000007884 12 6 0.000007678 -0.000076101 -0.000020019 13 6 -0.000028430 0.000077031 -0.000044752 14 6 -0.000054907 -0.000050146 0.000002177 15 6 0.000047849 0.000009374 -0.000007954 16 6 0.000084872 -0.000085140 -0.000051887 17 6 -0.000010604 -0.000087012 -0.000062115 18 6 0.000035156 0.000022207 0.000061589 19 6 0.000044664 0.000044228 0.000000477 20 6 0.000004436 0.000009145 0.000018710 21 6 0.000004852 -0.000008580 -0.000067616 22 6 0.000061345 -0.000030599 -0.000011580 23 6 -0.000049228 -0.000009147 0.000013341 24 6 0.000003979 -0.000018001 0.000038031 25 6 -0.000042218 0.000029439 0.000015642 26 6 -0.000009709 -0.000038113 0.000029117 27 6 0.000005219 0.000015496 -0.000009526 28 6 -0.000041335 0.000010939 0.000063687 29 6 -0.000000704 -0.000009386 -0.000013031 30 6 0.000007805 0.000001467 -0.000023640 31 6 0.000001973 0.000017526 0.000057071 32 1 0.000015535 0.000009546 0.000001464 33 1 -0.000020079 0.000000611 0.000002648 34 1 0.000003497 -0.000009112 -0.000010795 35 1 0.000001668 -0.000017823 0.000005680 36 1 0.000009861 -0.000005982 -0.000008042 37 1 -0.000000840 -0.000003256 -0.000004375 38 1 0.000011241 -0.000004013 -0.000011209 39 1 -0.000013993 0.000003021 0.000014626 40 1 -0.000016474 0.000009767 -0.000001666 41 1 0.000009732 -0.000005130 -0.000010288 42 1 -0.000001547 0.000002290 0.000002866 43 1 0.000002367 0.000001209 0.000001759 44 1 0.000001353 0.000007713 -0.000024069 45 1 0.000007953 0.000017381 0.000017739 46 1 -0.000018346 -0.000001835 -0.000008791 47 1 -0.000021068 -0.000010419 -0.000000121 48 1 -0.000002010 0.000004924 0.000012456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132013 RMS 0.000036935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102795 RMS 0.000022933 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.97D-07 DEPred=-1.07D-06 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.7838D-01 4.3917D-02 Trust test= 6.53D-01 RLast= 1.46D-02 DXMaxT set to 1.06D-01 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00226 0.00303 0.00337 0.00653 0.00807 Eigenvalues --- 0.00945 0.01141 0.01286 0.01585 0.01626 Eigenvalues --- 0.01802 0.01872 0.02056 0.02075 0.02082 Eigenvalues --- 0.02140 0.02147 0.02165 0.02183 0.02183 Eigenvalues --- 0.02188 0.02212 0.02216 0.02219 0.02236 Eigenvalues --- 0.02244 0.02254 0.02262 0.02269 0.02277 Eigenvalues --- 0.02381 0.02482 0.02502 0.02708 0.03157 Eigenvalues --- 0.04146 0.04487 0.04665 0.05134 0.05428 Eigenvalues --- 0.05570 0.05628 0.05907 0.06003 0.06396 Eigenvalues --- 0.06874 0.08282 0.08586 0.09601 0.12756 Eigenvalues --- 0.15637 0.15780 0.15853 0.15986 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16026 0.16202 0.16964 0.18168 Eigenvalues --- 0.18898 0.19247 0.21322 0.22028 0.22054 Eigenvalues --- 0.22397 0.22887 0.23058 0.23426 0.23662 Eigenvalues --- 0.23933 0.24594 0.24874 0.24895 0.24976 Eigenvalues --- 0.25016 0.25125 0.25187 0.25833 0.26265 Eigenvalues --- 0.27713 0.27861 0.29301 0.30063 0.30693 Eigenvalues --- 0.31525 0.33027 0.33758 0.34383 0.34469 Eigenvalues --- 0.34525 0.34593 0.34709 0.34791 0.35330 Eigenvalues --- 0.35419 0.35451 0.35483 0.35490 0.35506 Eigenvalues --- 0.35669 0.35823 0.35893 0.35995 0.36247 Eigenvalues --- 0.38884 0.40267 0.41001 0.41730 0.42452 Eigenvalues --- 0.43020 0.43103 0.45503 0.46342 0.46715 Eigenvalues --- 0.46867 0.46964 0.47220 0.47473 0.47721 Eigenvalues --- 0.47846 0.48126 0.50218 0.50776 0.52318 Eigenvalues --- 0.52826 0.53984 0.54499 0.56813 0.60035 Eigenvalues --- 0.63175 0.66113 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.34537841D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91759 0.57457 -0.13702 -0.74485 0.21666 RFO-DIIS coefs: 0.54521 -0.05422 -0.16713 -0.11702 -0.03379 Iteration 1 RMS(Cart)= 0.00337068 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27768 0.00002 -0.00004 0.00012 0.00008 3.27776 R2 3.23715 0.00001 0.00005 0.00001 0.00006 3.23721 R3 2.55609 -0.00002 0.00013 -0.00011 0.00002 2.55611 R4 2.53808 0.00004 -0.00010 0.00013 0.00003 2.53811 R5 2.65056 -0.00000 -0.00029 0.00024 -0.00005 2.65051 R6 1.84711 -0.00001 -0.00025 0.00004 -0.00022 1.84689 R7 2.54828 0.00008 0.00012 -0.00007 0.00004 2.54832 R8 2.54080 -0.00008 0.00001 -0.00005 -0.00004 2.54076 R9 2.73043 0.00001 -0.00015 0.00013 -0.00002 2.73041 R10 2.49604 -0.00000 0.00005 -0.00006 -0.00000 2.49604 R11 2.56470 -0.00000 -0.00013 0.00012 -0.00000 2.56469 R12 2.49732 0.00010 0.00006 -0.00001 0.00004 2.49736 R13 2.46515 -0.00003 -0.00006 -0.00000 -0.00006 2.46509 R14 2.60311 0.00002 -0.00003 0.00005 0.00002 2.60312 R15 2.19680 0.00001 -0.00008 0.00008 0.00000 2.19680 R16 2.04449 0.00001 0.00004 -0.00003 0.00001 2.04451 R17 2.04307 0.00001 0.00004 -0.00002 0.00002 2.04309 R18 2.93369 -0.00003 -0.00012 -0.00001 -0.00013 2.93356 R19 2.06201 0.00001 0.00010 -0.00008 0.00002 2.06203 R20 2.06237 0.00001 0.00011 -0.00007 0.00004 2.06240 R21 2.95509 0.00003 -0.00022 0.00021 -0.00001 2.95508 R22 2.87940 -0.00007 0.00013 -0.00029 -0.00016 2.87924 R23 2.89689 0.00000 -0.00001 0.00000 -0.00001 2.89689 R24 2.84088 -0.00001 0.00002 -0.00010 -0.00008 2.84080 R25 2.06641 -0.00001 0.00009 -0.00009 -0.00000 2.06641 R26 2.06461 -0.00001 0.00001 -0.00003 -0.00003 2.06458 R27 2.06522 0.00002 0.00003 0.00001 0.00004 2.06526 R28 2.06502 -0.00001 0.00001 -0.00002 -0.00001 2.06501 R29 2.59099 -0.00002 0.00002 -0.00002 -0.00000 2.59098 R30 2.04214 -0.00001 0.00001 -0.00003 -0.00002 2.04212 R31 2.77553 0.00001 -0.00007 0.00011 0.00005 2.77558 R32 2.69980 0.00002 0.00014 -0.00011 0.00003 2.69983 R33 2.65027 -0.00005 -0.00009 0.00003 -0.00006 2.65021 R34 2.64916 -0.00005 -0.00012 0.00006 -0.00005 2.64911 R35 2.61645 0.00004 -0.00004 0.00008 0.00004 2.61649 R36 2.05042 -0.00000 0.00004 -0.00005 -0.00001 2.05041 R37 2.64964 -0.00006 -0.00006 -0.00002 -0.00008 2.64956 R38 2.04966 -0.00001 0.00003 -0.00004 -0.00002 2.04964 R39 2.64768 -0.00003 -0.00006 0.00002 -0.00004 2.64764 R40 2.61836 0.00004 -0.00002 0.00007 0.00004 2.61840 R41 2.04994 -0.00002 0.00002 -0.00005 -0.00003 2.04991 R42 2.04893 -0.00000 0.00002 -0.00003 -0.00001 2.04893 R43 2.63638 -0.00000 -0.00005 0.00004 -0.00001 2.63638 R44 2.63814 -0.00001 0.00007 -0.00012 -0.00006 2.63808 R45 2.61931 -0.00004 0.00004 -0.00008 -0.00005 2.61927 R46 2.04627 0.00001 -0.00004 0.00004 0.00001 2.04628 R47 2.61860 -0.00000 -0.00007 0.00007 0.00001 2.61861 R48 2.62823 -0.00001 0.00005 -0.00006 -0.00001 2.62822 R49 2.04875 -0.00000 -0.00003 0.00002 -0.00000 2.04875 R50 2.61722 0.00002 -0.00006 0.00009 0.00003 2.61725 R51 2.04924 -0.00000 0.00002 -0.00002 -0.00000 2.04923 A1 1.56503 -0.00001 0.00011 -0.00016 -0.00005 1.56498 A2 1.85541 0.00001 0.00001 0.00023 0.00024 1.85565 A3 1.91405 -0.00005 -0.00032 0.00025 -0.00007 1.91398 A4 2.11193 0.00004 0.00051 -0.00039 0.00012 2.11205 A5 2.25666 0.00001 -0.00016 0.00012 -0.00004 2.25661 A6 1.78782 0.00010 0.00053 -0.00040 0.00012 1.78794 A7 1.78461 0.00005 0.00044 -0.00036 0.00008 1.78469 A8 1.95957 0.00004 0.00004 0.00004 0.00008 1.95965 A9 2.01014 -0.00010 -0.00058 0.00045 -0.00013 2.01001 A10 2.12143 0.00006 0.00031 -0.00022 0.00009 2.12153 A11 2.15159 0.00004 0.00026 -0.00023 0.00003 2.15162 A12 1.92815 0.00000 -0.00006 0.00006 0.00000 1.92815 A13 2.14590 -0.00002 0.00012 -0.00013 -0.00001 2.14589 A14 2.20908 0.00001 -0.00005 0.00006 0.00000 2.20909 A15 1.96602 0.00001 0.00013 -0.00008 0.00005 1.96606 A16 1.89884 -0.00001 -0.00021 -0.00006 -0.00027 1.89857 A17 1.85941 -0.00001 0.00014 -0.00001 0.00013 1.85955 A18 1.92962 -0.00002 -0.00017 0.00002 -0.00014 1.92948 A19 1.91232 0.00002 -0.00002 0.00018 0.00016 1.91248 A20 1.89519 0.00001 0.00014 -0.00005 0.00008 1.89528 A21 1.91703 0.00001 0.00004 -0.00001 0.00003 1.91706 A22 1.92679 -0.00001 0.00003 0.00000 0.00003 1.92682 A23 1.87242 -0.00002 -0.00025 0.00012 -0.00013 1.87229 A24 1.90745 0.00000 -0.00004 0.00008 0.00004 1.90749 A25 1.91391 -0.00002 0.00029 -0.00026 0.00003 1.91394 A26 1.92603 0.00003 -0.00007 0.00007 0.00001 1.92604 A27 1.94617 0.00000 0.00011 -0.00009 0.00002 1.94619 A28 1.92734 -0.00001 0.00059 -0.00069 -0.00010 1.92724 A29 1.88478 0.00000 -0.00051 0.00050 -0.00000 1.88478 A30 1.91048 0.00002 -0.00043 0.00049 0.00006 1.91054 A31 1.90310 -0.00001 0.00004 -0.00009 -0.00005 1.90304 A32 1.89084 -0.00000 0.00021 -0.00012 0.00008 1.89093 A33 1.92380 0.00002 -0.00019 0.00032 0.00013 1.92393 A34 1.92596 -0.00000 0.00004 -0.00011 -0.00006 1.92589 A35 1.93100 -0.00001 0.00019 -0.00021 -0.00002 1.93098 A36 1.89654 -0.00001 -0.00006 0.00001 -0.00005 1.89649 A37 1.89617 -0.00000 -0.00010 0.00009 -0.00000 1.89616 A38 1.88951 0.00000 0.00011 -0.00011 0.00001 1.88952 A39 1.98257 -0.00002 -0.00008 0.00007 -0.00001 1.98256 A40 2.14418 -0.00005 0.00020 -0.00024 -0.00004 2.14414 A41 2.15612 0.00006 -0.00012 0.00019 0.00007 2.15619 A42 1.92734 0.00002 -0.00017 0.00023 0.00006 1.92740 A43 2.10631 -0.00000 0.00008 -0.00006 0.00002 2.10633 A44 2.24925 -0.00002 0.00010 -0.00015 -0.00005 2.24920 A45 1.99018 -0.00004 0.00010 -0.00018 -0.00008 1.99009 A46 2.08843 0.00002 -0.00013 0.00015 0.00003 2.08846 A47 2.20449 0.00002 0.00002 0.00003 0.00005 2.20454 A48 2.11469 0.00003 0.00009 0.00006 0.00015 2.11484 A49 2.09307 -0.00001 -0.00007 0.00000 -0.00006 2.09301 A50 2.07543 -0.00003 -0.00003 -0.00006 -0.00009 2.07534 A51 2.10833 0.00002 0.00001 0.00004 0.00005 2.10838 A52 2.09865 -0.00001 -0.00004 0.00001 -0.00003 2.09862 A53 2.07607 -0.00000 0.00002 -0.00004 -0.00002 2.07604 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0.00007 0.00004 -0.01004 D80 3.11307 0.00000 -0.00003 0.00010 0.00006 3.11314 D81 -3.13386 0.00000 0.00026 -0.00014 0.00011 -3.13375 D82 -0.00101 0.00000 0.00033 -0.00012 0.00021 -0.00080 D83 0.00687 -0.00000 0.00002 -0.00000 0.00002 0.00689 D84 3.13971 -0.00000 0.00010 0.00002 0.00012 3.13983 D85 0.00642 -0.00000 -0.00002 -0.00005 -0.00007 0.00635 D86 3.13863 -0.00000 0.00003 -0.00007 -0.00005 3.13858 D87 -3.11697 -0.00000 -0.00001 -0.00008 -0.00009 -3.11706 D88 0.01524 -0.00000 0.00004 -0.00010 -0.00007 0.01517 D89 3.13862 -0.00000 0.00013 -0.00011 0.00002 3.13865 D90 0.00055 -0.00000 0.00006 -0.00003 0.00003 0.00059 D91 0.00638 -0.00000 0.00009 -0.00009 0.00000 0.00638 D92 -3.13169 -0.00000 0.00002 -0.00000 0.00001 -3.13168 D93 3.14141 0.00000 -0.00014 0.00017 0.00004 3.14144 D94 0.00368 0.00000 -0.00014 0.00010 -0.00004 0.00364 D95 -0.00371 0.00000 -0.00006 0.00009 0.00002 -0.00369 D96 -3.14144 0.00000 -0.00007 0.00001 -0.00006 -3.14149 D97 -0.00007 -0.00000 0.00002 -0.00007 -0.00005 -0.00012 D98 -3.13287 -0.00000 -0.00005 -0.00009 -0.00015 -3.13302 D99 3.13765 0.00000 0.00002 0.00001 0.00003 3.13768 D100 0.00485 0.00000 -0.00005 -0.00002 -0.00007 0.00478 D101 -3.12686 0.00000 -0.00021 0.00012 -0.00009 -3.12695 D102 0.01496 0.00001 -0.00046 0.00040 -0.00007 0.01490 D103 0.00065 -0.00001 -0.00001 -0.00017 -0.00018 0.00047 D104 -3.14071 -0.00001 -0.00026 0.00011 -0.00016 -3.14087 D105 -0.01158 0.00000 0.00024 -0.00033 -0.00008 -0.01166 D106 3.12692 -0.00000 0.00019 0.00001 0.00020 3.12713 D107 -3.13874 0.00001 0.00004 -0.00003 0.00001 -3.13873 D108 -0.00024 0.00001 -0.00001 0.00031 0.00030 0.00006 D109 3.14067 0.00000 -0.00003 0.00005 0.00002 3.14069 D110 -0.00064 0.00000 0.00009 -0.00016 -0.00007 -0.00070 D111 -0.00115 -0.00000 0.00023 -0.00022 0.00000 -0.00115 D112 3.14072 -0.00000 0.00035 -0.00043 -0.00009 3.14064 D113 -3.14114 0.00000 -0.00002 0.00014 0.00011 -3.14103 D114 0.00063 -0.00000 0.00006 -0.00009 -0.00002 0.00061 D115 0.00016 0.00001 -0.00014 0.00035 0.00021 0.00037 D116 -3.14125 0.00000 -0.00006 0.00012 0.00007 -3.14118 D117 0.00026 -0.00000 0.00012 -0.00021 -0.00009 0.00017 D118 -3.14062 -0.00001 0.00011 -0.00022 -0.00010 -3.14073 D119 -3.14152 0.00000 0.00003 0.00002 0.00005 -3.14147 D120 0.00078 -0.00000 0.00002 0.00001 0.00003 0.00082 D121 3.13833 -0.00001 -0.00009 0.00021 0.00012 3.13845 D122 -0.00022 -0.00000 -0.00004 -0.00012 -0.00017 -0.00039 D123 -0.00395 -0.00000 -0.00009 0.00022 0.00013 -0.00382 D124 3.14068 -0.00000 -0.00004 -0.00011 -0.00015 3.14053 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.016351 0.000006 NO RMS Displacement 0.003371 0.000004 NO Predicted change in Energy=-6.478429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965913 7.971937 6.693964 2 9 0 -1.994000 10.815430 2.800688 3 9 0 2.387959 9.359894 -0.035017 4 8 0 1.080686 8.425577 4.480358 5 7 0 1.112150 11.203689 5.090877 6 7 0 2.123704 10.930762 5.939849 7 7 0 2.690371 12.624037 4.553192 8 7 0 -0.489893 7.381091 6.490182 9 7 0 3.766637 4.215662 11.970757 10 6 0 3.043202 11.807267 5.578047 11 6 0 1.466922 12.210241 4.273134 12 6 0 -0.110050 10.433498 5.117104 13 6 0 -0.055252 9.193419 4.184863 14 6 0 -1.353352 8.343371 4.379030 15 6 0 -1.367620 7.120182 3.455132 16 6 0 -1.476791 7.893284 5.808035 17 6 0 -2.185130 7.272642 8.048929 18 6 0 -0.865146 7.030197 7.768307 19 6 0 2.981156 4.694962 11.260340 20 6 0 0.122846 6.436751 8.678792 21 6 0 -0.113810 6.364049 10.059199 22 6 0 0.817280 5.791284 10.908963 23 6 0 2.015611 5.283680 10.387249 24 6 0 2.267619 5.357707 9.011017 25 6 0 1.326723 5.929805 8.170003 26 6 0 0.069531 9.646722 2.735591 27 6 0 1.185931 9.289290 1.979132 28 6 0 1.300786 9.719916 0.666682 29 6 0 0.337277 10.506030 0.055243 30 6 0 -0.781242 10.869531 0.797602 31 6 0 -0.894189 10.438940 2.109100 32 1 0 4.001054 11.862033 6.078092 33 1 0 0.811364 12.607280 3.510573 34 1 0 0.896577 7.978358 5.329639 35 1 0 -2.211512 8.978653 4.142992 36 1 0 -2.735431 7.062966 8.955016 37 1 0 -1.026496 6.773499 10.479494 38 1 0 0.626857 5.741978 11.975599 39 1 0 3.194937 4.964680 8.608114 40 1 0 1.516321 5.980863 7.103686 41 1 0 1.958565 8.674923 2.424263 42 1 0 0.460995 10.823845 -0.973868 43 1 0 -1.567838 11.482608 0.371759 44 1 0 -0.941270 11.084117 4.840635 45 1 0 -0.250743 10.108911 6.149553 46 1 0 -0.487083 6.499393 3.636504 47 1 0 -2.262393 6.518864 3.634587 48 1 0 -1.367268 7.429193 2.406980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918095 0.000000 3 F 8.710313 5.418614 0.000000 4 O 4.634739 4.241036 4.792757 0.000000 5 N 5.444695 3.878644 5.594824 2.844579 0.000000 6 N 5.935279 5.179104 6.183565 3.081226 1.348511 7 N 7.630104 5.318426 5.638949 4.497050 2.190268 8 N 2.553684 5.260170 7.401075 2.756277 4.374569 9 N 9.342450 12.681957 13.134021 9.002433 10.159310 10 C 7.215573 5.837026 6.158366 4.061061 2.081010 11 C 6.593456 4.011431 5.247185 3.809960 1.344512 12 C 4.086774 3.010136 5.825549 2.419720 1.444872 13 C 4.032314 2.881944 4.878973 1.402588 2.494970 14 C 2.845564 3.002110 5.874908 2.437533 3.842766 15 C 3.710804 3.804669 5.594803 2.957929 5.049748 16 C 1.734514 4.224995 7.157409 2.930317 4.263299 17 C 1.713057 6.334975 9.519451 4.972878 5.922437 18 C 2.540533 6.346616 8.769381 4.067427 5.338199 19 C 8.182786 11.566244 12.235136 7.968528 9.160730 20 C 3.979544 7.629284 9.466043 4.743389 6.047773 21 C 4.695168 8.719856 10.822529 6.066316 7.043388 22 C 6.069103 9.944317 11.617775 6.952398 7.951805 23 C 6.758895 10.209464 11.197223 6.755514 7.994643 24 C 6.292280 9.301415 9.892559 5.598885 7.132890 25 C 4.977521 7.982861 8.956232 4.461266 6.110721 26 C 5.261895 2.372398 3.624038 2.357508 3.009746 27 C 6.418946 3.621604 2.346626 2.648246 3.654220 28 C 7.588694 4.075506 1.343109 4.033345 4.670189 29 C 7.836154 3.614976 2.350972 4.945966 5.142447 30 C 6.923577 2.342235 3.607782 4.796079 4.704126 31 C 5.603492 1.352636 4.066211 3.684647 3.674403 32 H 8.003172 6.912121 6.799476 4.784405 3.123103 33 H 6.774083 3.403635 5.059879 4.301122 2.134923 34 H 4.096371 4.774935 5.736933 0.977333 3.241333 35 H 2.844302 2.285354 6.225452 3.355336 4.110475 36 H 2.447796 7.246134 10.599326 6.036723 6.846973 37 H 4.419030 8.731399 11.353540 6.569567 7.296409 38 H 6.765825 10.806841 12.666716 7.974103 8.801432 39 H 7.117839 9.740767 9.729997 5.786730 7.458834 40 H 4.921653 7.362824 7.945985 3.612237 5.611833 41 H 6.555534 4.510681 2.588749 2.249527 3.771195 42 H 8.869764 4.502704 2.595724 5.990349 6.111417 43 H 7.365439 2.554689 4.507739 5.765475 5.434171 44 H 4.149659 2.311236 6.150503 3.359455 2.072066 45 H 3.497883 3.840965 6.765552 2.718921 2.043726 46 H 4.202505 4.647318 5.470685 2.623009 5.177176 47 H 3.459212 4.384963 6.569872 3.940439 5.954486 48 H 4.607436 3.466180 4.877775 3.359190 5.253346 6 7 8 9 10 6 N 0.000000 7 N 2.260776 0.000000 8 N 4.442288 6.430746 0.000000 9 N 9.174075 11.264076 7.627234 0.000000 10 C 1.320848 1.357178 5.736356 9.951008 0.000000 11 C 2.201446 1.321547 5.662606 11.333816 2.085628 12 C 2.431838 3.599836 3.368503 10.033083 3.470261 13 C 3.293354 4.409450 2.964446 10.000253 4.286441 14 C 4.606590 5.891191 2.475582 10.044232 5.724151 15 C 5.734429 6.925709 3.170175 10.359185 6.777233 16 C 4.712454 6.428056 1.304467 8.888059 5.983519 17 C 6.032919 8.039161 2.305489 7.755604 7.348710 18 C 5.243176 7.366798 1.377514 6.858251 6.549261 19 C 8.241847 10.389447 6.482120 1.162498 9.103690 20 C 5.630398 7.867355 2.461147 5.389572 6.854600 21 C 6.544493 8.795851 3.730106 4.829854 7.725029 22 C 7.267260 9.517920 4.874609 3.508376 8.340590 23 C 7.188922 9.400658 5.085648 2.591188 8.169551 24 C 6.364883 8.535250 4.248831 3.508758 7.347356 25 C 5.533384 7.730045 2.868470 4.830859 6.648992 26 C 4.016921 4.363127 4.420746 11.333724 4.646529 27 C 4.388750 4.473216 5.176793 11.499319 4.768843 28 C 5.472625 5.046764 6.526084 12.812468 5.613783 29 C 6.164438 5.500413 7.201242 13.903550 6.286224 30 C 5.906366 5.406925 6.682781 13.776667 6.193414 31 C 4.901449 4.857706 5.357964 12.558056 5.423003 32 H 2.100195 2.150317 6.357457 9.656367 1.081907 33 H 3.230221 2.148953 6.155029 12.277117 3.145722 34 H 3.254978 5.040129 1.904176 8.154727 4.396618 35 H 5.082669 6.122545 3.320463 10.940670 6.137790 36 H 6.903787 8.929776 3.349486 7.712245 8.203958 37 H 6.914837 9.119482 4.070838 5.633873 8.119449 38 H 8.099032 10.330197 5.832978 3.491114 9.140850 39 H 6.622788 8.681172 4.889034 3.492168 7.485007 40 H 5.121028 7.212154 2.522285 5.645197 6.213366 41 H 4.180362 4.545699 4.919415 10.690635 4.575410 42 H 7.111646 6.225689 8.274586 14.904988 7.110731 43 H 6.703405 6.076149 7.444428 14.690197 6.962222 44 H 3.259733 3.955098 4.078866 10.962605 4.116157 45 H 2.521392 4.186214 2.759388 9.206310 3.749815 46 H 5.635480 6.960445 2.986784 9.631684 6.663785 47 H 6.634525 7.914976 3.469815 10.542565 7.739094 48 H 6.076926 6.932320 4.176678 11.320318 6.976779 11 12 13 14 15 11 C 0.000000 12 C 2.521099 0.000000 13 C 3.380239 1.552376 0.000000 14 C 4.787258 2.541492 1.563761 0.000000 15 C 5.883235 3.914294 2.559908 1.532966 0.000000 16 C 5.445869 2.966152 2.519090 1.503287 2.479064 17 C 7.209299 4.784617 4.812148 3.912349 4.668462 18 C 6.669905 4.379669 4.263394 3.667420 4.343277 19 C 10.372722 8.956880 8.917301 8.913545 9.258230 20 C 7.385767 5.358531 5.275068 4.929738 5.474961 21 C 8.375871 6.401932 6.520474 6.141539 6.764427 22 C 9.255228 7.480355 7.586129 7.339265 7.880314 23 C 9.255307 7.668995 7.618670 7.537262 7.929265 24 C 8.369341 6.824920 6.587882 6.594008 6.869436 25 C 7.392504 5.627411 5.333139 5.232550 5.559360 26 C 3.299753 2.514531 1.523628 2.534603 2.994419 27 C 3.724696 3.582687 2.532780 3.619701 3.661178 28 C 4.385866 4.722913 3.807050 4.766639 4.653434 29 C 4.687327 5.082106 4.350952 5.121567 5.092139 30 C 4.350985 4.393031 3.848369 4.419889 4.632917 31 C 3.659973 3.108536 2.562017 3.123271 3.612491 32 H 3.130646 4.457060 5.211471 6.628533 7.628088 33 H 1.081155 2.855744 3.586102 4.860157 5.904175 34 H 4.398901 2.661988 1.921683 2.469631 3.062161 35 H 4.898059 2.735254 2.167334 1.093497 2.153885 36 H 8.128606 5.743055 5.871674 4.948660 5.667708 37 H 8.619408 6.556729 6.813347 6.307693 7.041180 38 H 10.093171 8.342203 8.548292 8.270208 8.858654 39 H 8.618366 7.281350 6.929005 7.070194 7.212235 40 H 6.842485 5.139800 4.616263 4.608711 4.788226 41 H 4.019765 3.824022 2.724704 3.860031 3.813583 42 H 5.519512 6.130122 5.434823 6.172367 6.056153 43 H 4.995994 5.073862 4.697666 5.095000 5.345842 44 H 2.718383 1.091177 2.188561 2.809729 4.220684 45 H 3.299532 1.091377 2.176315 2.732696 4.176101 46 H 6.069367 4.220368 2.782976 2.168415 1.092529 47 H 6.834274 4.706888 3.511057 2.170110 1.092889 48 H 5.862899 4.236888 2.827499 2.173683 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430750 0.000000 18 C 2.227486 1.371089 0.000000 19 C 7.734997 6.606671 5.695758 0.000000 20 C 3.594659 2.534205 1.468772 4.227074 0.000000 21 C 4.718969 3.026069 2.501288 3.715832 1.402431 22 C 5.975000 4.403258 3.772158 2.451071 2.423329 23 C 6.322666 5.202877 4.267076 1.428690 2.798385 24 C 5.541557 4.941616 3.762416 2.451085 2.423791 25 C 4.158585 3.761779 2.485259 3.716473 1.401849 26 C 3.860773 6.241098 5.748744 10.279535 6.754880 27 C 4.868206 7.230032 6.544079 10.510543 7.358844 28 C 6.122502 8.522812 7.896766 11.844804 8.738456 29 C 6.573576 8.984227 8.545092 12.896232 9.537852 30 C 5.869095 8.215245 7.958533 12.718090 9.087358 31 C 4.527904 6.853725 6.606588 11.478535 7.759687 32 H 6.769836 7.950822 7.062815 8.902964 7.158059 33 H 5.721516 7.618005 7.214072 11.285905 8.078364 34 H 2.422598 4.170071 3.154327 7.092205 3.767232 35 H 2.119011 4.262336 4.330368 9.796451 5.699471 36 H 3.489569 1.080643 2.215247 6.603130 2.939080 37 H 4.824853 2.738471 2.728087 4.581628 2.162617 38 H 6.862383 5.066453 4.646170 2.674053 3.406710 39 H 6.184029 5.880859 4.632053 2.674463 3.407306 40 H 3.780845 4.032731 2.685928 4.590976 2.151876 41 H 4.884931 7.125550 6.263966 9.744846 6.891909 42 H 7.637893 10.051063 9.621644 13.913671 10.608241 43 H 6.514955 8.777459 8.661793 13.613474 9.865388 44 H 3.376990 5.134947 5.001132 9.870124 6.120605 45 H 2.555158 3.923506 3.532185 8.116412 4.474525 46 H 2.763693 4.790696 4.182880 8.567819 5.079430 47 H 2.688880 4.478902 4.393336 9.432578 5.580333 48 H 3.434320 5.703069 5.399551 10.235565 6.522347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410238 1.402085 0.000000 24 C 2.789733 2.427688 1.401072 0.000000 25 C 2.415111 2.789376 2.410026 1.385600 0.000000 26 C 8.027751 9.067940 9.020601 7.912536 6.702898 27 C 8.691021 9.597595 9.350387 8.128642 7.045059 28 C 10.073842 10.980538 10.708902 9.465282 8.406273 29 C 10.836910 11.843245 11.697867 10.508917 9.368573 30 C 10.320950 11.427312 11.444887 10.350650 9.121222 31 C 8.967597 10.097892 10.177004 9.135230 7.873963 32 H 7.937830 8.386161 8.110829 7.342554 6.835163 33 H 9.094964 10.059522 10.118004 9.215849 8.158709 34 H 5.098589 5.993198 5.838917 4.722300 3.528351 35 H 6.799853 8.069154 8.397150 7.541322 6.166960 36 H 2.929266 4.249334 5.271579 5.285977 4.289684 37 H 1.085031 2.132768 3.388581 3.874543 3.403411 38 H 2.146661 1.084623 2.159057 3.410060 3.873971 39 H 3.874492 3.410342 2.158216 1.084767 2.147937 40 H 3.396942 3.873594 3.393692 2.142589 1.084245 41 H 8.241791 9.033716 8.655226 7.381380 6.399095 42 H 11.914224 12.909503 12.735197 11.525645 10.407280 43 H 11.052616 12.211167 12.311696 11.263300 10.001235 44 H 7.084994 8.242037 8.552961 7.776943 6.541820 45 H 5.415540 6.514180 6.810087 6.091311 4.902605 46 H 6.434956 7.422360 7.301643 6.146318 4.915988 47 H 6.776135 7.932862 8.088599 7.125679 5.813668 48 H 7.827014 8.929653 8.929266 7.817722 6.535915 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408678 1.386057 0.000000 29 C 2.827430 2.429406 1.385707 0.000000 30 C 2.444356 2.786205 2.381931 1.390796 0.000000 31 C 1.396014 2.380227 2.723138 2.395691 1.384988 32 H 5.615762 5.598696 6.415876 7.178908 7.192982 33 H 3.148938 3.673509 4.082171 4.071771 3.593936 34 H 3.193201 3.609456 4.993954 5.875474 5.631458 35 H 2.762291 4.039976 4.997043 5.053603 4.100333 36 H 7.295537 8.306417 9.594108 10.025078 9.211525 37 H 8.332149 9.136750 10.506611 11.156015 10.515543 38 H 10.046661 10.621928 12.007072 12.840364 12.378294 39 H 8.134876 8.165891 9.448090 10.584157 10.567940 40 H 5.883194 6.108674 7.447280 8.458594 8.303286 41 H 2.147038 1.082845 2.147970 3.404965 3.868963 42 H 3.911387 3.405964 2.148328 1.084150 2.164104 43 H 3.411620 3.870082 3.379803 2.164105 1.084408 44 H 2.742085 3.991815 4.930491 4.986867 4.051884 45 H 3.459961 4.486449 5.711430 6.135478 5.431699 46 H 3.320714 3.650943 4.731604 5.436740 5.219578 47 H 4.003693 4.723000 5.634841 5.955458 5.400981 48 H 2.662670 3.187764 3.923590 4.231201 3.843104 31 32 33 34 35 31 C 0.000000 32 H 6.460766 0.000000 33 H 3.094307 4.161931 0.000000 34 H 4.430935 5.028010 4.974251 0.000000 35 H 2.829223 7.117195 4.764942 3.474038 0.000000 36 H 7.852003 8.757166 8.541729 5.212752 5.205758 37 H 9.138734 8.398914 9.272355 5.627690 6.813091 38 H 11.032808 9.144444 10.900600 7.017331 8.937681 39 H 9.430040 7.390826 9.490821 5.011298 8.079541 40 H 7.115539 6.466366 7.570787 2.742501 5.625761 41 H 3.368871 5.261169 4.237874 3.170841 4.520601 42 H 3.389596 7.958643 4.838761 6.929699 6.060469 43 H 2.135743 7.982403 4.096053 6.552380 4.572342 44 H 2.807090 5.153933 2.675970 3.641778 2.556012 45 H 4.104657 4.599600 3.786045 2.554967 3.024630 46 H 4.244847 7.406931 6.245646 2.639803 3.062175 47 H 4.423357 8.587836 6.821449 3.870713 2.512294 48 H 3.061227 7.870579 5.725115 3.737448 2.475341 36 37 38 39 40 36 H 0.000000 37 H 2.308307 0.000000 38 H 4.708919 2.456816 0.000000 39 H 6.300191 4.959273 4.305715 0.000000 40 H 4.761908 4.300032 4.958201 2.472586 0.000000 41 H 8.202606 8.798451 10.079863 7.316729 5.417613 42 H 11.088015 12.239175 13.911922 11.559352 9.477080 43 H 9.724650 11.164007 13.130904 11.532778 9.224970 44 H 6.026342 7.098269 9.050149 8.291539 6.099537 45 H 4.829293 5.520430 7.333696 6.661858 4.590606 46 H 5.801660 6.869687 8.447192 6.374129 4.037803 47 H 5.369057 6.960246 8.861366 7.545456 5.157787 48 H 6.699461 8.106265 9.918756 8.083416 5.698403 41 42 43 44 45 41 H 0.000000 42 H 4.290440 0.000000 43 H 4.952918 2.522071 0.000000 44 H 4.477959 5.986863 4.530147 0.000000 45 H 4.562363 7.194500 6.083148 1.772321 0.000000 46 H 3.490509 6.391812 6.054669 4.761923 4.404531 47 H 4.891826 6.869320 5.980569 4.903208 4.822885 48 H 3.551522 5.127995 4.540101 4.411645 4.736493 46 47 48 46 H 0.000000 47 H 1.775418 0.000000 48 H 1.775101 1.771148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302633 0.0724474 0.0656514 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9758590947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.005444 0.000980 -0.000388 Rot= 1.000000 -0.000015 -0.000052 0.000137 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3162 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180565 A.U. after 7 cycles NFock= 7 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 -0.000016483 -0.000013059 0.000008809 2 9 0.000022313 0.000013262 -0.000011905 3 9 0.000020275 -0.000004367 -0.000013675 4 8 0.000025192 0.000013036 -0.000035851 5 7 -0.000045301 0.000050435 -0.000018038 6 7 0.000030347 0.000026708 -0.000023527 7 7 0.000028301 -0.000008715 0.000002973 8 7 -0.000029290 0.000008141 -0.000021098 9 7 -0.000000063 -0.000001282 0.000002393 10 6 0.000037215 -0.000006994 0.000044619 11 6 -0.000028957 -0.000044356 0.000014862 12 6 0.000001000 -0.000043679 -0.000021470 13 6 -0.000012634 0.000058524 -0.000041971 14 6 -0.000037746 -0.000047002 -0.000004186 15 6 0.000023876 0.000001728 0.000003932 16 6 0.000048838 0.000022668 0.000011113 17 6 0.000006113 0.000036505 -0.000018472 18 6 0.000007099 -0.000032491 0.000025800 19 6 0.000006642 -0.000006158 -0.000002023 20 6 0.000000120 0.000001345 -0.000007072 21 6 -0.000006195 -0.000003239 -0.000031399 22 6 0.000026300 -0.000011329 -0.000001719 23 6 -0.000020341 0.000007340 0.000005558 24 6 0.000006220 -0.000004117 0.000006914 25 6 -0.000012829 0.000015391 0.000012095 26 6 -0.000008937 -0.000009549 0.000012096 27 6 0.000009715 0.000011319 -0.000006935 28 6 -0.000031972 0.000003930 0.000037386 29 6 0.000004471 0.000001969 -0.000003311 30 6 0.000001850 0.000005096 -0.000014320 31 6 -0.000023645 0.000001311 0.000016965 32 1 0.000007857 0.000004809 -0.000000701 33 1 -0.000010362 0.000002974 0.000006735 34 1 -0.000007736 -0.000037760 0.000061189 35 1 0.000004788 -0.000017420 0.000013612 36 1 0.000002363 0.000003570 -0.000000094 37 1 0.000000033 -0.000006477 0.000002020 38 1 0.000001422 -0.000001316 -0.000005320 39 1 -0.000006431 0.000000721 0.000003050 40 1 -0.000004724 -0.000002752 -0.000001312 41 1 0.000001371 -0.000003371 -0.000007221 42 1 -0.000002435 0.000001638 0.000001367 43 1 0.000002306 0.000001361 -0.000002411 44 1 -0.000003942 0.000002083 -0.000007097 45 1 0.000005803 0.000007370 0.000005862 46 1 -0.000008551 -0.000000500 -0.000005668 47 1 -0.000009996 -0.000003628 -0.000001948 48 1 -0.000003262 0.000006326 0.000009391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061189 RMS 0.000019080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071961 RMS 0.000011954 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= -6.33D-07 DEPred=-6.48D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.13D-02 DXMaxT set to 1.06D-01 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00282 0.00335 0.00668 0.00807 Eigenvalues --- 0.00943 0.01142 0.01295 0.01581 0.01624 Eigenvalues --- 0.01803 0.01885 0.02061 0.02076 0.02083 Eigenvalues --- 0.02141 0.02147 0.02172 0.02183 0.02184 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02254 0.02261 0.02268 0.02275 Eigenvalues --- 0.02373 0.02482 0.02509 0.02869 0.03171 Eigenvalues --- 0.04388 0.04617 0.04900 0.05124 0.05433 Eigenvalues --- 0.05565 0.05634 0.05910 0.06006 0.06545 Eigenvalues --- 0.07009 0.08303 0.08580 0.09600 0.12740 Eigenvalues --- 0.15597 0.15756 0.15829 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16025 0.16031 0.16163 0.16879 0.18317 Eigenvalues --- 0.18994 0.19234 0.20910 0.22031 0.22206 Eigenvalues --- 0.22360 0.22880 0.23093 0.23417 0.23648 Eigenvalues --- 0.23955 0.24594 0.24859 0.24964 0.25006 Eigenvalues --- 0.25029 0.25058 0.25183 0.25830 0.26479 Eigenvalues --- 0.27697 0.27792 0.29298 0.30046 0.30762 Eigenvalues --- 0.31368 0.33021 0.33889 0.34363 0.34470 Eigenvalues --- 0.34528 0.34603 0.34687 0.34803 0.35328 Eigenvalues --- 0.35419 0.35451 0.35481 0.35484 0.35500 Eigenvalues --- 0.35666 0.35828 0.35913 0.35984 0.36308 Eigenvalues --- 0.39078 0.40247 0.41001 0.41734 0.42452 Eigenvalues --- 0.43069 0.43364 0.45509 0.46344 0.46703 Eigenvalues --- 0.46866 0.47019 0.47147 0.47488 0.47712 Eigenvalues --- 0.47842 0.48119 0.50109 0.51088 0.52377 Eigenvalues --- 0.53724 0.54321 0.55814 0.56822 0.59952 Eigenvalues --- 0.63267 0.65744 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.29677756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14434 0.08341 -0.06375 -0.06530 -0.25208 RFO-DIIS coefs: -0.09119 0.28460 -0.02902 -0.04005 0.02905 Iteration 1 RMS(Cart)= 0.00135103 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27776 0.00001 0.00012 -0.00004 0.00008 3.27783 R2 3.23721 -0.00001 0.00001 -0.00002 -0.00001 3.23720 R3 2.55611 -0.00002 0.00002 -0.00003 -0.00002 2.55610 R4 2.53811 0.00003 0.00003 0.00002 0.00004 2.53815 R5 2.65051 0.00003 -0.00005 0.00009 0.00003 2.65054 R6 1.84689 0.00007 -0.00026 0.00024 -0.00002 1.84687 R7 2.54832 0.00004 -0.00002 0.00008 0.00006 2.54838 R8 2.54076 -0.00004 0.00004 -0.00009 -0.00005 2.54071 R9 2.73041 0.00003 0.00005 0.00001 0.00006 2.73047 R10 2.49604 -0.00001 -0.00001 0.00000 -0.00001 2.49603 R11 2.56469 0.00000 0.00001 -0.00000 0.00001 2.56470 R12 2.49736 0.00005 -0.00003 0.00008 0.00006 2.49742 R13 2.46509 -0.00003 -0.00005 -0.00002 -0.00006 2.46502 R14 2.60312 0.00001 0.00003 -0.00001 0.00002 2.60315 R15 2.19680 0.00000 0.00001 -0.00001 0.00000 2.19681 R16 2.04451 0.00001 -0.00001 0.00002 0.00001 2.04452 R17 2.04309 0.00000 -0.00001 0.00002 0.00001 2.04309 R18 2.93356 -0.00001 -0.00000 -0.00004 -0.00004 2.93352 R19 2.06203 0.00001 0.00000 0.00001 0.00001 2.06204 R20 2.06240 0.00000 -0.00001 0.00002 0.00001 2.06241 R21 2.95508 0.00004 -0.00000 0.00010 0.00010 2.95518 R22 2.87924 -0.00000 -0.00004 0.00000 -0.00004 2.87920 R23 2.89689 -0.00000 -0.00002 0.00000 -0.00002 2.89686 R24 2.84080 -0.00001 -0.00000 -0.00006 -0.00006 2.84074 R25 2.06641 -0.00002 -0.00002 -0.00002 -0.00004 2.06637 R26 2.06458 -0.00001 -0.00000 -0.00002 -0.00002 2.06456 R27 2.06526 0.00001 -0.00001 0.00004 0.00003 2.06529 R28 2.06501 -0.00001 0.00001 -0.00003 -0.00001 2.06499 R29 2.59098 -0.00000 0.00001 -0.00000 0.00000 2.59099 R30 2.04212 -0.00000 0.00001 -0.00001 -0.00001 2.04211 R31 2.77558 -0.00001 0.00003 -0.00003 -0.00000 2.77557 R32 2.69983 0.00001 -0.00002 0.00004 0.00001 2.69985 R33 2.65021 -0.00002 0.00002 -0.00006 -0.00004 2.65017 R34 2.64911 -0.00002 0.00005 -0.00007 -0.00002 2.64909 R35 2.61649 0.00001 -0.00001 0.00003 0.00002 2.61652 R36 2.05041 -0.00000 -0.00001 0.00000 -0.00001 2.05041 R37 2.64956 -0.00002 0.00003 -0.00008 -0.00005 2.64951 R38 2.04964 -0.00000 0.00000 -0.00002 -0.00001 2.04963 R39 2.64764 -0.00001 0.00002 -0.00004 -0.00001 2.64763 R40 2.61840 0.00001 -0.00002 0.00003 0.00001 2.61842 R41 2.04991 -0.00001 0.00001 -0.00002 -0.00002 2.04990 R42 2.04893 -0.00000 -0.00001 0.00000 -0.00000 2.04892 R43 2.63638 0.00000 0.00001 -0.00000 0.00001 2.63639 R44 2.63808 0.00002 -0.00003 0.00004 0.00001 2.63810 R45 2.61927 -0.00002 -0.00001 -0.00004 -0.00004 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00002 -0.00002 0.00000 2.61861 R48 2.62822 -0.00001 -0.00001 -0.00001 -0.00002 2.62820 R49 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00002 0.00001 0.00003 0.00004 2.61728 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56498 -0.00001 0.00001 -0.00005 -0.00004 1.56494 A2 1.85565 0.00001 0.00002 0.00013 0.00016 1.85580 A3 1.91398 -0.00002 0.00007 -0.00015 -0.00008 1.91390 A4 2.11205 0.00001 -0.00008 0.00014 0.00006 2.11211 A5 2.25661 0.00001 0.00001 0.00001 0.00002 2.25663 A6 1.78794 0.00004 -0.00012 0.00024 0.00012 1.78806 A7 1.78469 0.00002 -0.00008 0.00014 0.00006 1.78474 A8 1.95965 0.00001 -0.00001 0.00003 0.00002 1.95967 A9 2.01001 -0.00004 0.00014 -0.00025 -0.00012 2.00989 A10 2.12153 0.00003 -0.00008 0.00017 0.00010 2.12162 A11 2.15162 0.00001 -0.00006 0.00008 0.00002 2.15165 A12 1.92815 0.00001 0.00000 0.00002 0.00002 1.92818 A13 2.14589 -0.00001 0.00005 -0.00008 -0.00003 2.14586 A14 2.20909 0.00000 -0.00006 0.00006 0.00001 2.20909 A15 1.96606 0.00003 0.00007 0.00010 0.00017 1.96623 A16 1.89857 -0.00001 -0.00005 -0.00003 -0.00008 1.89849 A17 1.85955 -0.00002 0.00004 -0.00010 -0.00006 1.85949 A18 1.92948 -0.00001 0.00003 -0.00010 -0.00007 1.92941 A19 1.91248 0.00000 -0.00008 0.00010 0.00002 1.91250 A20 1.89528 0.00001 -0.00001 0.00003 0.00001 1.89529 A21 1.91706 0.00000 0.00004 -0.00012 -0.00008 1.91698 A22 1.92682 -0.00002 -0.00004 -0.00011 -0.00015 1.92668 A23 1.87229 0.00000 -0.00021 0.00022 0.00001 1.87229 A24 1.90749 0.00000 0.00005 -0.00003 0.00002 1.90751 A25 1.91394 -0.00001 0.00014 -0.00003 0.00010 1.91404 A26 1.92604 0.00002 0.00002 0.00007 0.00009 1.92613 A27 1.94619 0.00000 -0.00006 0.00008 0.00002 1.94621 A28 1.92724 -0.00002 0.00007 -0.00022 -0.00015 1.92709 A29 1.88478 0.00001 0.00005 0.00004 0.00008 1.88486 A30 1.91054 0.00002 -0.00002 0.00013 0.00011 1.91065 A31 1.90304 -0.00001 -0.00009 0.00006 -0.00003 1.90302 A32 1.89093 -0.00001 0.00006 -0.00009 -0.00003 1.89089 A33 1.92393 0.00001 0.00006 0.00006 0.00013 1.92405 A34 1.92589 0.00000 -0.00010 0.00006 -0.00003 1.92586 A35 1.93098 -0.00001 0.00006 -0.00013 -0.00008 1.93090 A36 1.89649 -0.00000 -0.00004 0.00003 -0.00002 1.89647 A37 1.89616 0.00000 0.00001 0.00000 0.00001 1.89618 A38 1.88952 0.00000 0.00001 -0.00002 -0.00001 1.88951 A39 1.98256 0.00000 -0.00002 0.00003 0.00001 1.98258 A40 2.14414 -0.00001 -0.00010 0.00007 -0.00003 2.14411 A41 2.15619 0.00001 0.00011 -0.00010 0.00002 2.15621 A42 1.92740 0.00001 -0.00004 0.00009 0.00005 1.92745 A43 2.10633 -0.00001 0.00004 -0.00005 -0.00001 2.10632 A44 2.24920 -0.00001 0.00000 -0.00004 -0.00004 2.24917 A45 1.99009 -0.00001 0.00005 -0.00009 -0.00004 1.99005 A46 2.08846 0.00000 -0.00004 0.00004 0.00000 2.08846 A47 2.20454 0.00001 -0.00002 0.00006 0.00004 2.20458 A48 2.11484 0.00000 0.00007 -0.00001 0.00006 2.11490 A49 2.09301 0.00001 -0.00008 0.00006 -0.00002 2.09299 A50 2.07534 -0.00001 0.00000 -0.00005 -0.00004 2.07530 A51 2.10838 0.00000 -0.00000 0.00003 0.00002 2.10840 A52 2.09862 0.00000 0.00003 -0.00001 0.00002 2.09864 A53 2.07604 -0.00001 -0.00003 -0.00002 -0.00004 2.07600 A54 2.08994 0.00000 -0.00001 0.00003 0.00002 2.08996 A55 2.09936 -0.00000 -0.00003 0.00002 -0.00001 2.09935 A56 2.09384 -0.00000 0.00004 -0.00005 -0.00001 2.09384 A57 2.09371 0.00001 0.00001 0.00002 0.00003 2.09373 A58 2.09496 0.00000 -0.00004 0.00004 0.00001 2.09497 A59 2.09451 -0.00001 0.00003 -0.00006 -0.00003 2.09448 A60 2.08965 0.00000 -0.00003 0.00004 0.00001 2.08966 A61 2.09376 -0.00000 0.00003 -0.00005 -0.00002 2.09375 A62 2.09977 0.00000 -0.00000 0.00001 0.00001 2.09978 A63 2.10851 0.00001 0.00001 0.00002 0.00003 2.10854 A64 2.08298 -0.00001 -0.00005 -0.00002 -0.00007 2.08291 A65 2.09166 0.00000 0.00004 0.00001 0.00004 2.09171 A66 2.10026 -0.00002 0.00001 -0.00003 -0.00002 2.10024 A67 2.14025 0.00002 0.00001 0.00003 0.00004 2.14029 A68 2.04259 -0.00001 -0.00001 -0.00001 -0.00002 2.04256 A69 2.09456 0.00000 0.00001 -0.00001 0.00000 2.09456 A70 2.08684 0.00001 0.00004 0.00002 0.00006 2.08690 A71 2.10179 -0.00001 -0.00005 -0.00002 -0.00006 2.10173 A72 2.06974 -0.00000 -0.00002 -0.00000 -0.00002 2.06971 A73 2.07643 -0.00001 0.00002 -0.00004 -0.00002 2.07641 A74 2.13702 0.00001 0.00000 0.00004 0.00004 2.13706 A75 2.06229 -0.00000 -0.00002 -0.00001 -0.00003 2.06227 A76 2.10111 0.00000 0.00001 0.00001 0.00002 2.10113 A77 2.11979 -0.00000 0.00001 -0.00001 0.00000 2.11979 A78 2.08262 -0.00000 0.00001 -0.00001 0.00000 2.08263 A79 2.11943 -0.00000 0.00002 -0.00002 -0.00000 2.11942 A80 2.08114 0.00000 -0.00003 0.00003 0.00000 2.08114 A81 2.08266 0.00001 0.00004 0.00000 0.00004 2.08270 A82 2.05323 -0.00001 -0.00005 -0.00000 -0.00005 2.05318 A83 2.14729 -0.00000 0.00001 -0.00000 0.00001 2.14730 A84 3.14155 -0.00001 -0.00019 0.00012 -0.00006 3.14149 A85 3.14193 -0.00000 0.00005 0.00001 0.00006 3.14199 D1 0.00076 0.00001 0.00015 -0.00004 0.00011 0.00087 D2 3.11728 0.00000 0.00024 -0.00009 0.00015 3.11744 D3 0.00696 -0.00001 -0.00005 -0.00014 -0.00020 0.00676 D4 -3.11270 -0.00000 -0.00020 0.00001 -0.00019 -3.11289 D5 1.28058 0.00000 0.00114 -0.00042 0.00072 1.28129 D6 -0.82411 0.00001 0.00107 -0.00024 0.00083 -0.82327 D7 -2.92343 -0.00001 0.00120 -0.00040 0.00080 -2.92262 D8 0.00231 0.00000 -0.00000 0.00008 0.00008 0.00239 D9 3.11165 -0.00000 -0.00002 -0.00001 -0.00002 3.11163 D10 -0.00320 0.00000 -0.00019 0.00026 0.00006 -0.00314 D11 -3.13408 0.00000 0.00016 -0.00003 0.00013 -3.13395 D12 -3.10907 0.00001 -0.00018 0.00035 0.00017 -3.10889 D13 0.04324 0.00001 0.00018 0.00006 0.00024 0.04348 D14 -1.56009 0.00000 0.00102 -0.00004 0.00098 -1.55911 D15 2.57755 0.00000 0.00096 0.00004 0.00101 2.57855 D16 0.53741 0.00001 0.00098 0.00008 0.00106 0.53847 D17 1.54225 -0.00000 0.00100 -0.00014 0.00085 1.54311 D18 -0.60330 -0.00000 0.00095 -0.00006 0.00088 -0.60242 D19 -2.64344 0.00000 0.00097 -0.00003 0.00094 -2.64250 D20 -0.00077 -0.00000 0.00020 -0.00039 -0.00020 -0.00096 D21 3.13320 0.00000 -0.00007 0.00007 -0.00000 3.13320 D22 -0.00106 0.00001 -0.00031 0.00054 0.00023 -0.00083 D23 -3.13488 0.00000 -0.00003 0.00007 0.00004 -3.13485 D24 0.00251 -0.00000 0.00029 -0.00046 -0.00017 0.00234 D25 3.13291 -0.00001 -0.00008 -0.00016 -0.00024 3.13267 D26 -0.00832 -0.00000 -0.00020 0.00021 0.00001 -0.00831 D27 -3.12464 0.00000 -0.00029 0.00025 -0.00003 -3.12468 D28 0.01401 -0.00001 0.00016 -0.00032 -0.00017 0.01385 D29 -3.14153 -0.00000 -0.00006 -0.00004 -0.00010 3.14156 D30 0.92838 0.00000 -0.00028 0.00011 -0.00017 0.92821 D31 3.04471 -0.00002 -0.00027 -0.00012 -0.00039 3.04433 D32 -1.12506 0.00000 -0.00013 -0.00007 -0.00019 -1.12526 D33 3.05655 0.00001 -0.00027 0.00007 -0.00020 3.05635 D34 -1.11030 -0.00001 -0.00026 -0.00016 -0.00042 -1.11072 D35 1.00311 0.00001 -0.00012 -0.00011 -0.00023 1.00288 D36 -1.13835 0.00001 -0.00032 0.00010 -0.00022 -1.13856 D37 0.97798 -0.00001 -0.00030 -0.00013 -0.00043 0.97755 D38 3.09139 0.00001 -0.00016 -0.00008 -0.00024 3.09116 D39 -1.05500 -0.00001 0.00028 -0.00009 0.00020 -1.05481 D40 1.07315 0.00001 0.00026 -0.00002 0.00024 1.07339 D41 3.13774 -0.00001 0.00040 -0.00023 0.00016 3.13791 D42 3.11778 0.00000 0.00022 0.00015 0.00037 3.11815 D43 -1.03725 0.00001 0.00020 0.00022 0.00042 -1.03683 D44 1.02734 -0.00000 0.00034 0.00000 0.00034 1.02768 D45 1.01174 0.00000 0.00001 0.00016 0.00017 1.01191 D46 3.13990 0.00001 -0.00002 0.00023 0.00022 3.14011 D47 -1.07870 -0.00000 0.00012 0.00002 0.00014 -1.07856 D48 -0.01188 0.00000 0.00035 -0.00001 0.00034 -0.01154 D49 -3.13849 0.00001 0.00014 0.00030 0.00044 -3.13805 D50 2.06931 0.00000 0.00035 -0.00004 0.00031 2.06962 D51 -1.05730 0.00001 0.00013 0.00027 0.00041 -1.05689 D52 -2.11170 0.00001 0.00051 -0.00005 0.00046 -2.11124 D53 1.04488 0.00002 0.00030 0.00026 0.00056 1.04544 D54 1.00721 -0.00001 0.00041 -0.00013 0.00028 1.00749 D55 3.10204 -0.00000 0.00033 -0.00002 0.00032 3.10236 D56 -1.09047 -0.00001 0.00032 -0.00009 0.00023 -1.09024 D57 -1.13056 0.00000 0.00038 0.00000 0.00038 -1.13018 D58 0.96426 0.00001 0.00031 0.00012 0.00042 0.96468 D59 3.05493 0.00000 0.00029 0.00004 0.00033 3.05527 D60 3.08683 0.00000 0.00037 0.00000 0.00037 3.08720 D61 -1.10153 0.00001 0.00030 0.00012 0.00041 -1.10112 D62 0.98914 0.00000 0.00028 0.00004 0.00033 0.98947 D63 2.36606 -0.00000 -0.00205 0.00005 -0.00200 2.36406 D64 -0.80310 -0.00001 -0.00195 -0.00000 -0.00195 -0.80505 D65 -1.76809 0.00000 -0.00209 0.00009 -0.00200 -1.77009 D66 1.34594 -0.00000 -0.00199 0.00004 -0.00196 1.34398 D67 0.30523 0.00000 -0.00218 0.00019 -0.00199 0.30324 D68 -2.86393 -0.00000 -0.00208 0.00013 -0.00194 -2.86588 D69 -0.01317 0.00001 -0.00005 0.00029 0.00025 -0.01292 D70 -3.13971 0.00001 0.00019 -0.00002 0.00017 -3.13954 D71 3.10419 0.00000 0.00012 0.00012 0.00024 3.10444 D72 -0.02235 -0.00000 0.00035 -0.00018 0.00017 -0.02218 D73 2.87027 0.00001 0.00111 0.00050 0.00160 2.87187 D74 -0.27231 0.00001 0.00103 0.00055 0.00158 -0.27072 D75 -0.28714 0.00001 0.00087 0.00082 0.00168 -0.28546 D76 2.85347 0.00001 0.00079 0.00087 0.00166 2.85513 D77 3.13058 0.00000 -0.00012 0.00018 0.00006 3.13065 D78 -0.02943 0.00000 -0.00004 0.00016 0.00012 -0.02931 D79 -0.01004 0.00000 -0.00005 0.00013 0.00008 -0.00995 D80 3.11314 0.00000 0.00004 0.00010 0.00014 3.11328 D81 -3.13375 -0.00000 0.00012 -0.00016 -0.00004 -3.13378 D82 -0.00080 -0.00000 0.00019 -0.00020 -0.00001 -0.00081 D83 0.00689 -0.00000 0.00005 -0.00011 -0.00006 0.00683 D84 3.13983 -0.00000 0.00011 -0.00014 -0.00003 3.13981 D85 0.00635 -0.00000 0.00000 -0.00006 -0.00005 0.00630 D86 3.13858 -0.00000 0.00004 -0.00005 -0.00002 3.13857 D87 -3.11706 -0.00000 -0.00008 -0.00003 -0.00011 -3.11717 D88 0.01517 -0.00000 -0.00004 -0.00003 -0.00007 0.01510 D89 3.13865 -0.00000 0.00006 -0.00004 0.00002 3.13866 D90 0.00059 -0.00000 0.00004 -0.00004 -0.00000 0.00058 D91 0.00638 -0.00000 0.00003 -0.00005 -0.00002 0.00637 D92 -3.13168 -0.00000 0.00000 -0.00004 -0.00004 -3.13172 D93 3.14144 0.00000 -0.00006 0.00007 0.00001 3.14145 D94 0.00364 0.00000 -0.00005 0.00005 -0.00001 0.00363 D95 -0.00369 0.00000 -0.00003 0.00006 0.00003 -0.00366 D96 -3.14149 0.00000 -0.00003 0.00004 0.00002 -3.14148 D97 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00011 D98 -3.13302 0.00000 -0.00007 0.00005 -0.00003 -3.13304 D99 3.13768 0.00000 -0.00001 0.00003 0.00002 3.13770 D100 0.00478 0.00000 -0.00008 0.00007 -0.00001 0.00476 D101 -3.12695 0.00000 -0.00016 0.00018 0.00002 -3.12693 D102 0.01490 0.00001 -0.00014 0.00022 0.00008 0.01497 D103 0.00047 -0.00000 0.00004 -0.00011 -0.00007 0.00041 D104 -3.14087 -0.00000 0.00006 -0.00007 -0.00001 -3.14088 D105 -0.01166 0.00001 0.00034 -0.00017 0.00017 -0.01149 D106 3.12713 -0.00000 0.00016 -0.00016 -0.00000 3.12713 D107 -3.13873 0.00001 0.00013 0.00013 0.00026 -3.13847 D108 0.00006 0.00000 -0.00005 0.00014 0.00009 0.00015 D109 3.14069 0.00000 -0.00001 -0.00000 -0.00001 3.14068 D110 -0.00070 0.00000 -0.00002 0.00002 -0.00000 -0.00071 D111 -0.00115 -0.00000 -0.00004 -0.00003 -0.00007 -0.00122 D112 3.14064 -0.00000 -0.00004 -0.00002 -0.00006 3.14058 D113 -3.14103 0.00000 0.00000 0.00006 0.00006 -3.14097 D114 0.00061 0.00000 -0.00001 0.00002 0.00001 0.00062 D115 0.00037 0.00000 0.00001 0.00004 0.00005 0.00041 D116 -3.14118 -0.00000 -0.00001 0.00001 0.00000 -3.14118 D117 0.00017 -0.00000 -0.00001 -0.00001 -0.00002 0.00015 D118 -3.14073 -0.00000 -0.00004 -0.00005 -0.00009 -3.14082 D119 -3.14147 0.00000 -0.00000 0.00003 0.00002 -3.14144 D120 0.00082 -0.00000 -0.00003 -0.00001 -0.00004 0.00077 D121 3.13845 -0.00001 -0.00014 -0.00008 -0.00021 3.13823 D122 -0.00039 -0.00000 0.00004 -0.00009 -0.00005 -0.00043 D123 -0.00382 -0.00001 -0.00011 -0.00004 -0.00015 -0.00397 D124 3.14053 0.00000 0.00007 -0.00005 0.00002 3.14055 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.008226 0.000006 NO RMS Displacement 0.001351 0.000004 NO Predicted change in Energy=-1.572740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964844 7.974971 6.695021 2 9 0 -1.993880 10.815607 2.799949 3 9 0 2.388144 9.359017 -0.035081 4 8 0 1.080972 8.426484 4.480610 5 7 0 1.111326 11.204724 5.090686 6 7 0 2.123182 10.931675 5.939309 7 7 0 2.689093 12.625801 4.553520 8 7 0 -0.489673 7.380817 6.490280 9 7 0 3.765788 4.212475 11.970020 10 6 0 3.042357 11.808702 5.577970 11 6 0 1.465664 12.211832 4.273487 12 6 0 -0.110614 10.434051 5.116607 13 6 0 -0.055244 9.193782 4.184692 14 6 0 -1.352954 8.343096 4.379108 15 6 0 -1.366408 7.119391 3.455901 16 6 0 -1.476232 7.893900 5.808375 17 6 0 -2.184188 7.275579 8.050003 18 6 0 -0.864705 7.031083 7.768801 19 6 0 2.980573 4.692485 11.259783 20 6 0 0.122972 6.436747 8.679043 21 6 0 -0.113766 6.363306 10.059375 22 6 0 0.817098 5.789759 10.908878 23 6 0 2.015266 5.282030 10.386977 24 6 0 2.267341 5.356722 9.010801 25 6 0 1.326681 5.929628 8.170059 26 6 0 0.069535 9.646617 2.735296 27 6 0 1.185991 9.289003 1.978996 28 6 0 1.300883 9.719212 0.666436 29 6 0 0.337389 10.505082 0.054658 30 6 0 -0.781152 10.868813 0.796849 31 6 0 -0.894145 10.438658 2.108505 32 1 0 4.000285 11.863523 6.077878 33 1 0 0.809797 12.609180 3.511347 34 1 0 0.896771 7.978850 5.329642 35 1 0 -2.211463 8.977702 4.142623 36 1 0 -2.734223 7.067319 8.956574 37 1 0 -1.026360 6.772735 10.479882 38 1 0 0.626587 5.739914 11.975467 39 1 0 3.194529 4.963587 8.607730 40 1 0 1.516307 5.981243 7.103776 41 1 0 1.958649 8.674776 2.424284 42 1 0 0.461152 10.822568 -0.974547 43 1 0 -1.567711 11.481786 0.370789 44 1 0 -0.941929 11.084364 4.839680 45 1 0 -0.251550 10.109697 6.149103 46 1 0 -0.485765 6.498949 3.637864 47 1 0 -2.261071 6.517881 3.635350 48 1 0 -1.365814 7.427891 2.407607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917679 0.000000 3 F 8.710014 5.418596 0.000000 4 O 4.634232 4.241138 4.792681 0.000000 5 N 5.442459 3.878298 5.595569 2.844597 0.000000 6 N 5.933061 5.178731 6.183591 3.080582 1.348543 7 N 7.627795 5.318087 5.640719 4.497292 2.190287 8 N 2.553705 5.261080 7.401044 2.756650 4.375423 9 N 9.342559 12.683270 13.134202 9.003186 10.161838 10 C 7.213305 5.836722 6.159164 4.060866 2.081133 11 C 6.591223 4.011135 5.249122 3.810479 1.344484 12 C 4.084739 3.009847 5.825752 2.419648 1.444904 13 C 4.031504 2.882037 4.878928 1.402605 2.495116 14 C 2.845551 3.002972 5.874775 2.437468 3.842907 15 C 3.711995 3.806048 5.594599 2.957734 5.049914 16 C 1.734554 4.225513 7.157231 2.930171 4.262874 17 C 1.713053 6.334910 9.519219 4.972567 5.920823 18 C 2.540573 6.347215 8.769314 4.067554 5.338190 19 C 8.182895 11.567481 12.235255 7.969217 9.163029 20 C 3.979584 7.630152 9.466078 4.743801 6.048698 21 C 4.695209 8.721071 10.822749 6.066854 7.044717 22 C 6.069171 9.945626 11.618005 6.953026 7.953601 23 C 6.758991 10.210618 11.197328 6.756157 7.996631 24 C 6.292363 9.302264 9.892469 5.599423 7.134620 25 C 4.977586 7.983546 8.956101 4.461692 6.111919 26 C 5.261300 2.372425 3.624038 2.357510 3.010131 27 C 6.418489 3.621610 2.346610 2.648215 3.654884 28 C 7.588322 4.075466 1.343132 4.033291 4.670832 29 C 7.835855 3.614950 2.350981 4.945962 5.142962 30 C 6.923240 2.342210 3.607773 4.796100 4.704397 31 C 5.603006 1.352628 4.066203 3.684673 3.674531 32 H 8.000920 6.911799 6.799987 4.784025 3.123243 33 H 6.771971 3.403468 5.062795 4.302088 2.134884 34 H 4.095894 4.775186 5.736664 0.977323 3.241820 35 H 2.843903 2.286484 6.225352 3.355325 4.110886 36 H 2.447783 7.245813 10.599075 6.036332 6.844813 37 H 4.419080 8.732828 11.353948 6.570159 7.297647 38 H 6.765868 10.808314 12.667055 7.974773 8.803371 39 H 7.117919 9.741460 9.729761 5.787218 7.460638 40 H 4.921662 7.363112 7.945611 3.612439 5.612601 41 H 6.555128 4.510739 2.588654 2.249543 3.772041 42 H 8.869528 4.502672 2.595742 5.990337 6.111941 43 H 7.365164 2.554649 4.507734 5.765503 5.434283 44 H 4.147625 2.310699 6.150569 3.359373 2.072040 45 H 3.495289 3.840684 6.765770 2.718950 2.043713 46 H 4.203651 4.648661 5.470820 2.623028 5.177423 47 H 3.461213 4.386312 6.569575 3.940366 5.954626 48 H 4.608483 3.467711 4.877312 3.358764 5.253533 6 7 8 9 10 6 N 0.000000 7 N 2.260693 0.000000 8 N 4.442879 6.431598 0.000000 9 N 9.176888 11.267112 7.627247 0.000000 10 C 1.320843 1.357183 5.737047 9.954110 0.000000 11 C 2.201385 1.321577 5.663588 11.336530 2.085702 12 C 2.431936 3.599889 3.369406 10.035127 3.470411 13 C 3.293098 4.409782 2.965013 10.001252 4.286510 14 C 4.606353 5.891530 2.475536 10.044177 5.724199 15 C 5.733939 6.926212 3.169300 10.357597 6.777169 16 C 4.711794 6.427713 1.304433 8.888055 5.983011 17 C 6.031211 8.037359 2.305470 7.755731 7.346899 18 C 5.243008 7.366708 1.377526 6.858299 6.549085 19 C 8.244396 10.392134 6.482122 1.162501 9.106446 20 C 5.631284 7.868247 2.461155 5.389622 6.855462 21 C 6.545905 8.797119 3.730292 4.829863 7.726347 22 C 7.269235 9.519791 4.874744 3.508364 8.342544 23 C 7.191097 9.402885 5.085654 2.591197 8.171836 24 C 6.366706 8.537256 4.248661 3.508792 7.349355 25 C 5.534540 7.731382 2.868232 4.830896 6.650262 26 C 4.016782 4.363893 4.421139 11.334563 4.646835 27 C 4.388710 4.474562 5.176940 11.499872 4.769444 28 C 5.472607 5.048248 6.526204 12.812920 5.614434 29 C 6.164426 5.501610 7.201548 13.904196 6.286752 30 C 5.906268 5.407604 6.683280 13.777563 6.193685 31 C 4.901263 4.858115 5.358539 12.559052 5.423122 32 H 2.100252 2.150340 6.358023 9.659755 1.081914 33 H 3.230171 2.148989 6.156171 12.279727 3.145795 34 H 3.254989 5.040728 1.904456 8.155456 4.396927 35 H 5.082838 6.123146 3.320556 10.940889 6.138193 36 H 6.901560 8.927260 3.349462 7.712402 8.201498 37 H 6.916155 9.120567 4.071206 5.633837 8.120601 38 H 8.101197 10.332216 5.833171 3.491087 9.142981 39 H 6.624676 8.683410 4.888757 3.492205 7.487202 40 H 5.121627 7.213140 2.521734 5.645266 6.214193 41 H 4.180438 4.547284 4.919445 10.691069 4.576205 42 H 7.111656 6.226949 8.274863 14.905561 7.111299 43 H 6.703263 6.076544 7.445017 14.691197 6.962352 44 H 3.259970 3.955027 4.079862 10.964817 4.116343 45 H 2.521709 4.186174 2.760415 9.208654 3.750018 46 H 5.634919 6.961068 2.985629 9.629563 6.663718 47 H 6.634115 7.915419 3.468881 10.540619 7.739051 48 H 6.076390 6.932927 4.175890 11.318656 6.976724 11 12 13 14 15 11 C 0.000000 12 C 2.521113 0.000000 13 C 3.380780 1.552353 0.000000 14 C 4.787785 2.541536 1.563814 0.000000 15 C 5.884049 3.914324 2.559957 1.532953 0.000000 16 C 5.445657 2.965775 2.518978 1.503256 2.479125 17 C 7.207641 4.783353 4.811708 3.912290 4.668933 18 C 6.669933 4.379837 4.263605 3.667394 4.342880 19 C 10.375157 8.958774 8.918228 8.913479 9.256711 20 C 7.386701 5.359473 5.275622 4.929702 5.474072 21 C 8.377133 6.403275 6.521267 6.141709 6.763627 22 C 9.257002 7.482012 7.587031 7.339384 7.879244 23 C 9.257374 7.670690 7.619524 7.537209 7.927889 24 C 8.371223 6.826323 6.588532 6.593750 6.867900 25 C 7.393827 5.628429 5.333626 5.232264 5.558017 26 C 3.300839 2.514587 1.523607 2.534711 2.994675 27 C 3.726370 3.582865 2.532751 3.619602 3.661039 28 C 4.387610 4.723065 3.807004 4.766600 4.653453 29 C 4.688765 5.082232 4.350959 5.121749 5.092571 30 C 4.351884 4.393057 3.848396 4.420269 4.633707 31 C 3.660600 3.108475 2.562035 3.123703 3.613314 32 H 3.130727 4.457233 5.211429 6.628453 7.627775 33 H 1.081159 2.855732 3.587009 4.861067 5.905652 34 H 4.399686 2.662371 1.921797 2.469302 3.061300 35 H 4.898774 2.735537 2.167427 1.093476 2.153839 36 H 8.126277 5.741390 5.871085 4.948607 5.668424 37 H 8.620517 6.558090 6.814246 6.308101 7.040746 38 H 10.095062 8.344001 8.549285 8.270418 8.857652 39 H 8.620423 7.282712 6.929563 7.069789 7.210477 40 H 6.843489 5.140352 4.616409 4.608126 4.786692 41 H 4.021610 3.824330 2.724733 3.859801 3.813065 42 H 5.520956 6.130255 5.434828 6.172551 6.056597 43 H 4.996537 5.073822 4.697699 5.095500 5.346862 44 H 2.718137 1.091183 2.188497 2.809914 4.220904 45 H 3.299354 1.091382 2.176315 2.732554 4.175904 46 H 6.070348 4.220480 2.783252 2.168488 1.092517 47 H 6.834973 4.706907 3.511110 2.170084 1.092903 48 H 5.863861 4.236886 2.827365 2.173611 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227484 1.371090 0.000000 19 C 7.734987 6.606802 5.695803 0.000000 20 C 3.594646 2.534229 1.468769 4.227122 0.000000 21 C 4.719113 3.025965 2.501313 3.715852 1.402411 22 C 5.975107 4.403243 3.772192 2.451075 2.423339 23 C 6.322659 5.202989 4.267114 1.428696 2.798426 24 C 5.541403 4.941787 3.762414 2.451088 2.423806 25 C 4.158394 3.761941 2.485234 3.716487 1.401838 26 C 3.860730 6.240769 5.748912 10.280295 6.755312 27 C 4.868048 7.229738 6.544112 10.511019 7.359076 28 C 6.122391 8.522566 7.896796 11.845183 8.738645 29 C 6.573641 8.984074 8.545273 12.896803 9.538204 30 C 5.869296 8.215113 7.958848 12.718907 9.087883 31 C 4.528097 6.853516 6.606919 11.479453 7.760269 32 H 6.769253 7.948976 7.062565 8.905939 7.158876 33 H 5.721550 7.616472 7.214225 11.288251 8.079340 34 H 2.422302 4.169804 3.154450 7.092884 3.767669 35 H 2.118944 4.262110 4.330386 9.796647 5.699574 36 H 3.489546 1.080640 2.215224 6.603295 2.939083 37 H 4.825181 2.738198 2.728157 4.581615 2.162608 38 H 6.862545 5.066359 4.646194 2.674054 3.406702 39 H 6.183780 5.881068 4.632032 2.674446 3.407308 40 H 3.780425 4.032905 2.685823 4.591010 2.151821 41 H 4.884696 7.125277 6.263937 9.745205 6.892060 42 H 7.637971 10.050943 9.621818 13.914174 10.608562 43 H 6.515262 8.777389 8.662191 13.614393 9.865998 44 H 3.376820 5.133831 5.001480 9.872177 6.121688 45 H 2.554545 3.921828 3.532314 8.118613 4.475648 46 H 2.763699 4.791114 4.182272 8.565773 5.078180 47 H 2.689134 4.479864 4.393021 9.430742 5.579344 48 H 3.434325 5.703470 5.399164 10.233991 6.521485 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410240 1.402061 0.000000 24 C 2.789693 2.427637 1.401064 0.000000 25 C 2.415052 2.789331 2.410032 1.385608 0.000000 26 C 8.028441 9.068718 9.021292 7.912997 6.703214 27 C 8.691467 9.598104 9.350811 8.128865 7.045173 28 C 10.074256 10.980996 10.709241 9.465400 8.406306 29 C 10.837537 11.843922 11.698391 10.509178 9.368736 30 C 10.321791 11.428225 11.445639 10.351109 9.121553 31 C 8.968490 10.098870 10.177847 9.135795 7.874380 32 H 7.939151 8.388197 8.113241 7.344630 6.836409 33 H 9.096185 10.061214 10.120008 9.217732 8.160097 34 H 5.099171 5.993859 5.839564 4.722812 3.528754 35 H 6.800246 8.069534 8.397332 7.541243 6.166803 36 H 2.928925 4.249181 5.271713 5.286277 4.289976 37 H 1.085028 2.132749 3.388557 3.874500 3.403367 38 H 2.146660 1.084616 2.159025 3.410008 3.873920 39 H 3.874442 3.410281 2.158191 1.084758 2.147940 40 H 3.396863 3.873547 3.393710 2.142621 1.084243 41 H 8.242112 9.034091 8.655542 7.381530 6.399153 42 H 11.914822 12.910138 12.735661 11.525839 10.407393 43 H 11.053574 12.212199 12.312543 11.263829 10.001629 44 H 7.086569 8.243918 8.554799 7.778403 6.542883 45 H 5.417071 6.516083 6.812078 6.093021 4.903882 46 H 6.433707 7.420785 7.299765 6.144325 4.914253 47 H 6.775169 7.931551 8.086956 7.123923 5.812194 48 H 7.826272 8.928617 8.927865 7.816120 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408665 1.386035 0.000000 29 C 2.827459 2.429413 1.385707 0.000000 30 C 2.444383 2.786202 2.381903 1.390785 0.000000 31 C 1.396021 2.380219 2.723107 2.395699 1.385006 32 H 5.615899 5.599039 6.416272 7.179230 7.193112 33 H 3.150718 3.676030 4.084923 4.074199 3.595622 34 H 3.193180 3.609291 4.993762 5.875390 5.631476 35 H 2.762422 4.039912 4.997028 5.053810 4.100768 36 H 7.295077 8.306056 9.593801 10.024825 9.211241 37 H 8.332994 9.137350 10.507212 11.156859 10.516611 38 H 10.047557 10.622543 12.007651 12.841190 12.379372 39 H 8.135222 8.166001 9.448069 10.584255 10.568235 40 H 5.883174 6.108499 7.447024 8.458429 8.303251 41 H 2.147080 1.082846 2.147913 3.404942 3.868960 42 H 3.911414 3.405970 2.148341 1.084149 2.164094 43 H 3.411644 3.870078 3.379779 2.164093 1.084407 44 H 2.742008 3.991851 4.930497 4.986848 4.051764 45 H 3.460002 4.486631 5.711581 6.135587 5.431699 46 H 3.321265 3.651166 4.731975 5.437467 5.220568 47 H 4.003850 4.722803 5.634757 5.955763 5.401653 48 H 2.662771 3.187343 3.923404 4.231592 3.843997 31 32 33 34 35 31 C 0.000000 32 H 6.460774 0.000000 33 H 3.095569 4.162007 0.000000 34 H 4.430999 5.028155 4.975311 0.000000 35 H 2.829727 7.117513 4.765937 3.473880 0.000000 36 H 7.851615 8.754660 8.539485 5.212451 5.205475 37 H 9.139826 8.400055 9.273405 5.628332 6.813751 38 H 11.033937 9.146693 10.902373 7.018036 8.938190 39 H 9.430460 7.393140 9.492901 5.011723 8.079298 40 H 7.115585 6.467135 7.571939 2.742592 5.625253 41 H 3.368891 5.261666 4.240413 3.170647 4.520430 42 H 3.389606 7.959005 4.841155 6.929596 6.060680 43 H 2.135759 7.982429 4.097153 6.552439 4.572919 44 H 2.806872 5.154193 2.675459 3.642128 2.556487 45 H 4.104579 4.599900 3.785714 2.555517 3.024670 46 H 4.245824 7.406549 6.247353 2.638868 3.062195 47 H 4.424052 8.587573 6.822722 3.870016 2.512073 48 H 3.062131 7.870244 5.726891 3.736461 2.475342 36 37 38 39 40 36 H 0.000000 37 H 2.307389 0.000000 38 H 4.708584 2.456772 0.000000 39 H 6.300594 4.959221 4.305655 0.000000 40 H 4.762293 4.299966 4.958147 2.472636 0.000000 41 H 8.202304 8.798903 10.080323 7.316784 5.417419 42 H 11.087808 12.240008 13.912714 11.559370 9.476871 43 H 9.724401 11.165213 13.132121 11.533128 9.224980 44 H 6.024765 7.099941 9.052229 8.292913 6.100074 45 H 4.827176 5.521892 7.335711 6.663540 4.591389 46 H 5.802352 6.868800 8.445655 6.371928 4.035945 47 H 5.370399 6.959676 8.860100 7.543472 5.156214 48 H 6.700115 8.105929 9.917807 8.081525 5.696790 41 42 43 44 45 41 H 0.000000 42 H 4.290403 0.000000 43 H 4.952914 2.522059 0.000000 44 H 4.478125 5.986853 4.529959 0.000000 45 H 4.562702 7.194617 6.083076 1.772339 0.000000 46 H 3.490295 6.392548 6.055828 4.762192 4.404393 47 H 4.891310 6.869642 5.981510 4.903398 4.822683 48 H 3.550641 5.128411 4.541305 4.411853 4.736292 46 47 48 46 H 0.000000 47 H 1.775409 0.000000 48 H 1.775093 1.771146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302748 0.0724285 0.0656529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9189172340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.002866 0.000524 -0.000227 Rot= 1.000000 -0.000008 -0.000032 0.000068 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3111 1482. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180579 A.U. after 7 cycles NFock= 7 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 0.000004974 -0.000007178 0.000012664 2 9 0.000013660 -0.000008377 -0.000002150 3 9 0.000008741 -0.000001407 -0.000007710 4 8 0.000027790 0.000004224 -0.000047289 5 7 0.000004526 0.000027302 -0.000007673 6 7 0.000002575 -0.000001133 0.000025631 7 7 -0.000002234 0.000024856 0.000002403 8 7 -0.000002210 0.000002836 -0.000012694 9 7 -0.000001516 0.000002854 -0.000003255 10 6 -0.000013300 -0.000027605 -0.000014742 11 6 0.000007526 -0.000025206 -0.000005316 12 6 0.000000625 -0.000013904 -0.000004255 13 6 0.000010015 0.000030627 -0.000018630 14 6 -0.000013560 -0.000027635 -0.000009893 15 6 0.000006124 0.000003809 0.000004777 16 6 -0.000008367 0.000006098 0.000009266 17 6 -0.000002524 0.000020889 -0.000015882 18 6 0.000005940 -0.000012584 0.000019378 19 6 0.000000687 -0.000009044 0.000002639 20 6 0.000002345 0.000003685 -0.000014327 21 6 -0.000005329 -0.000003931 -0.000006428 22 6 0.000003312 -0.000000078 -0.000000775 23 6 -0.000003171 0.000002132 -0.000000666 24 6 0.000000064 -0.000000157 -0.000003030 25 6 -0.000001030 0.000008728 0.000006254 26 6 -0.000006120 0.000005959 0.000008858 27 6 0.000007691 0.000001460 -0.000004697 28 6 -0.000014086 0.000002674 0.000012221 29 6 0.000005250 0.000000387 -0.000001889 30 6 0.000000826 0.000001219 -0.000000330 31 6 -0.000015683 0.000012788 0.000007122 32 1 -0.000000365 0.000000474 -0.000000854 33 1 -0.000003425 0.000000679 0.000001475 34 1 -0.000007871 -0.000030370 0.000061766 35 1 -0.000001899 0.000003295 0.000004624 36 1 -0.000003217 0.000001238 -0.000001134 37 1 0.000001093 -0.000006971 0.000004362 38 1 -0.000001633 -0.000001173 -0.000000969 39 1 -0.000001177 -0.000000798 -0.000001818 40 1 0.000001488 -0.000006064 -0.000000489 41 1 -0.000001993 -0.000000688 -0.000001702 42 1 -0.000001129 0.000000940 0.000000734 43 1 0.000000936 0.000001156 -0.000001058 44 1 0.000000665 0.000002902 0.000003098 45 1 0.000001153 0.000002754 0.000003057 46 1 -0.000001983 0.000002222 -0.000001459 47 1 -0.000002113 0.000001331 -0.000001736 48 1 -0.000002071 0.000004783 0.000002518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061766 RMS 0.000011410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069103 RMS 0.000006772 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.40D-07 DEPred=-1.57D-07 R= 8.92D-01 Trust test= 8.92D-01 RLast= 6.80D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00166 0.00321 0.00340 0.00644 0.00799 Eigenvalues --- 0.00956 0.01088 0.01306 0.01589 0.01625 Eigenvalues --- 0.01803 0.01884 0.02064 0.02073 0.02081 Eigenvalues --- 0.02140 0.02148 0.02179 0.02182 0.02184 Eigenvalues --- 0.02187 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02254 0.02260 0.02267 0.02275 Eigenvalues --- 0.02370 0.02481 0.02514 0.03127 0.03208 Eigenvalues --- 0.04386 0.04663 0.04854 0.05174 0.05459 Eigenvalues --- 0.05557 0.05625 0.05942 0.06182 0.06578 Eigenvalues --- 0.06983 0.08354 0.08584 0.09585 0.12728 Eigenvalues --- 0.15368 0.15696 0.15863 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16020 0.16034 0.16205 0.16750 0.18310 Eigenvalues --- 0.18951 0.19368 0.20714 0.22031 0.22336 Eigenvalues --- 0.22446 0.22881 0.23309 0.23403 0.23844 Eigenvalues --- 0.23949 0.24591 0.24807 0.24966 0.25004 Eigenvalues --- 0.25020 0.25042 0.25322 0.25836 0.26770 Eigenvalues --- 0.27709 0.28335 0.29317 0.30113 0.30757 Eigenvalues --- 0.31304 0.33457 0.34167 0.34470 0.34522 Eigenvalues --- 0.34571 0.34647 0.34732 0.34800 0.35325 Eigenvalues --- 0.35419 0.35451 0.35477 0.35485 0.35499 Eigenvalues --- 0.35662 0.35830 0.35929 0.36018 0.36445 Eigenvalues --- 0.39430 0.40327 0.41019 0.41737 0.42455 Eigenvalues --- 0.43060 0.43380 0.45517 0.46509 0.46672 Eigenvalues --- 0.46870 0.47000 0.47045 0.47512 0.47729 Eigenvalues --- 0.47844 0.48119 0.49921 0.51273 0.52486 Eigenvalues --- 0.53419 0.54334 0.55506 0.57468 0.59804 Eigenvalues --- 0.63105 0.67633 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.03776676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08845 0.19986 -0.22327 -0.14813 0.02235 RFO-DIIS coefs: -0.10497 0.06594 0.04328 0.01616 0.04033 Iteration 1 RMS(Cart)= 0.00071389 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27783 -0.00000 0.00006 -0.00002 0.00004 3.27787 R2 3.23720 -0.00001 0.00003 -0.00008 -0.00004 3.23716 R3 2.55610 -0.00001 -0.00000 -0.00003 -0.00003 2.55607 R4 2.53815 0.00001 0.00002 0.00002 0.00003 2.53818 R5 2.65054 0.00003 -0.00002 0.00008 0.00006 2.65060 R6 1.84687 0.00007 -0.00007 0.00016 0.00008 1.84696 R7 2.54838 0.00000 0.00002 0.00000 0.00002 2.54840 R8 2.54071 -0.00001 -0.00003 -0.00001 -0.00003 2.54067 R9 2.73047 -0.00001 -0.00002 0.00003 0.00002 2.73049 R10 2.49603 -0.00001 -0.00001 -0.00001 -0.00002 2.49602 R11 2.56470 0.00001 0.00001 0.00002 0.00002 2.56473 R12 2.49742 -0.00001 0.00001 0.00000 0.00001 2.49743 R13 2.46502 -0.00001 -0.00004 0.00001 -0.00004 2.46499 R14 2.60315 0.00000 0.00002 -0.00000 0.00002 2.60317 R15 2.19681 -0.00000 0.00000 -0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04309 0.00000 0.00001 -0.00000 0.00001 2.04310 R18 2.93352 -0.00001 -0.00008 0.00006 -0.00002 2.93350 R19 2.06204 0.00000 0.00001 -0.00001 0.00000 2.06204 R20 2.06241 0.00000 0.00001 -0.00001 0.00000 2.06242 R21 2.95518 0.00002 -0.00006 0.00016 0.00010 2.95528 R22 2.87920 -0.00000 -0.00011 0.00008 -0.00003 2.87917 R23 2.89686 -0.00001 -0.00002 -0.00003 -0.00004 2.89682 R24 2.84074 -0.00000 -0.00004 0.00002 -0.00002 2.84072 R25 2.06637 0.00000 0.00001 -0.00002 -0.00001 2.06636 R26 2.06456 -0.00000 -0.00001 -0.00000 -0.00001 2.06454 R27 2.06529 0.00000 0.00002 -0.00001 0.00001 2.06530 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00001 2.06499 R29 2.59099 0.00000 -0.00001 0.00002 0.00001 2.59100 R30 2.04211 0.00000 -0.00001 0.00001 0.00000 2.04211 R31 2.77557 -0.00001 0.00002 -0.00004 -0.00002 2.77555 R32 2.69985 0.00000 0.00001 -0.00001 0.00000 2.69985 R33 2.65017 0.00000 -0.00003 0.00003 -0.00001 2.65017 R34 2.64909 -0.00000 -0.00002 0.00002 -0.00000 2.64909 R35 2.61652 -0.00000 0.00002 -0.00002 0.00000 2.61652 R36 2.05041 -0.00000 -0.00000 -0.00001 -0.00001 2.05040 R37 2.64951 -0.00000 -0.00004 0.00003 -0.00002 2.64950 R38 2.04963 -0.00000 -0.00001 0.00000 -0.00000 2.04962 R39 2.64763 -0.00000 -0.00002 0.00002 -0.00000 2.64763 R40 2.61842 -0.00000 0.00002 -0.00002 -0.00000 2.61842 R41 2.04990 -0.00000 -0.00001 0.00001 -0.00001 2.04989 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63639 0.00001 -0.00000 0.00002 0.00002 2.63640 R44 2.63810 0.00000 -0.00003 0.00004 0.00001 2.63810 R45 2.61923 -0.00000 -0.00003 0.00001 -0.00002 2.61921 R46 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 R47 2.61861 -0.00000 0.00001 -0.00001 0.00000 2.61861 R48 2.62820 0.00000 -0.00000 -0.00000 -0.00001 2.62819 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00002 0.00000 0.00002 2.61730 R51 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56494 -0.00000 -0.00003 0.00001 -0.00002 1.56492 A2 1.85580 0.00001 -0.00001 0.00007 0.00006 1.85586 A3 1.91390 0.00001 -0.00000 0.00002 0.00002 1.91392 A4 2.11211 -0.00000 -0.00002 0.00001 -0.00002 2.11209 A5 2.25663 -0.00001 0.00002 -0.00003 -0.00001 2.25662 A6 1.78806 -0.00002 0.00000 -0.00003 -0.00003 1.78803 A7 1.78474 -0.00001 -0.00000 -0.00003 -0.00003 1.78472 A8 1.95967 -0.00000 0.00005 -0.00004 0.00000 1.95967 A9 2.00989 0.00001 -0.00000 0.00003 0.00003 2.00992 A10 2.12162 -0.00001 0.00002 -0.00001 0.00001 2.12163 A11 2.15165 -0.00001 -0.00001 -0.00002 -0.00004 2.15161 A12 1.92818 0.00000 0.00000 0.00000 0.00001 1.92819 A13 2.14586 -0.00000 -0.00000 -0.00002 -0.00003 2.14583 A14 2.20909 0.00000 -0.00000 0.00002 0.00002 2.20911 A15 1.96623 -0.00001 -0.00001 0.00004 0.00003 1.96626 A16 1.89849 -0.00000 -0.00007 0.00001 -0.00006 1.89843 A17 1.85949 0.00000 0.00001 -0.00001 -0.00000 1.85948 A18 1.92941 0.00000 -0.00004 0.00002 -0.00003 1.92938 A19 1.91250 0.00001 0.00007 -0.00000 0.00007 1.91257 A20 1.89529 -0.00000 0.00004 -0.00005 -0.00001 1.89529 A21 1.91698 0.00001 0.00001 0.00001 0.00002 1.91700 A22 1.92668 -0.00000 -0.00006 -0.00001 -0.00008 1.92660 A23 1.87229 0.00001 -0.00001 0.00006 0.00005 1.87234 A24 1.90751 -0.00000 0.00000 -0.00002 -0.00001 1.90750 A25 1.91404 -0.00001 0.00002 -0.00003 -0.00001 1.91403 A26 1.92613 0.00000 0.00004 -0.00001 0.00003 1.92617 A27 1.94621 -0.00000 -0.00002 0.00001 -0.00002 1.94619 A28 1.92709 -0.00001 -0.00017 0.00008 -0.00009 1.92700 A29 1.88486 0.00000 0.00008 -0.00004 0.00004 1.88490 A30 1.91065 0.00001 0.00005 0.00006 0.00012 1.91077 A31 1.90302 -0.00000 0.00000 -0.00000 0.00000 1.90302 A32 1.89089 -0.00000 0.00007 -0.00012 -0.00005 1.89084 A33 1.92405 0.00000 0.00005 0.00002 0.00007 1.92412 A34 1.92586 0.00000 -0.00002 0.00001 -0.00001 1.92585 A35 1.93090 -0.00001 -0.00003 -0.00005 -0.00008 1.93083 A36 1.89647 0.00000 -0.00001 0.00003 0.00001 1.89649 A37 1.89618 0.00000 0.00001 0.00001 0.00002 1.89619 A38 1.88951 0.00000 0.00000 -0.00001 -0.00001 1.88949 A39 1.98258 0.00000 -0.00000 0.00002 0.00001 1.98259 A40 2.14411 0.00001 -0.00005 0.00004 -0.00001 2.14411 A41 2.15621 -0.00001 0.00006 -0.00006 -0.00000 2.15620 A42 1.92745 0.00001 0.00004 -0.00001 0.00003 1.92748 A43 2.10632 -0.00001 0.00001 -0.00004 -0.00003 2.10630 A44 2.24917 0.00000 -0.00005 0.00005 -0.00001 2.24916 A45 1.99005 -0.00001 -0.00005 0.00002 -0.00003 1.99003 A46 2.08846 -0.00000 0.00003 -0.00005 -0.00002 2.08844 A47 2.20458 0.00001 0.00002 0.00003 0.00005 2.20463 A48 2.11490 -0.00000 0.00005 -0.00003 0.00002 2.11492 A49 2.09299 0.00000 -0.00001 0.00001 0.00000 2.09299 A50 2.07530 -0.00000 -0.00004 0.00002 -0.00002 2.07528 A51 2.10840 0.00000 0.00002 -0.00001 0.00001 2.10841 A52 2.09864 0.00001 -0.00001 0.00006 0.00005 2.09869 A53 2.07600 -0.00001 -0.00001 -0.00004 -0.00005 2.07595 A54 2.08996 0.00000 0.00002 -0.00001 0.00001 2.08997 A55 2.09935 -0.00000 0.00001 -0.00002 -0.00002 2.09934 A56 2.09384 0.00000 -0.00002 0.00004 0.00001 2.09385 A57 2.09373 -0.00000 0.00002 -0.00002 0.00001 2.09374 A58 2.09497 0.00000 0.00001 -0.00001 0.00000 2.09497 A59 2.09448 -0.00000 -0.00004 0.00003 -0.00001 2.09447 A60 2.08966 -0.00000 0.00002 -0.00002 -0.00000 2.08965 A61 2.09375 0.00000 -0.00003 0.00004 0.00001 2.09376 A62 2.09978 -0.00000 0.00001 -0.00002 -0.00000 2.09977 A63 2.10854 0.00000 0.00002 0.00000 0.00002 2.10855 A64 2.08291 0.00000 -0.00006 0.00006 -0.00001 2.08290 A65 2.09171 -0.00001 0.00005 -0.00006 -0.00001 2.09169 A66 2.10024 0.00001 0.00003 -0.00003 0.00001 2.10025 A67 2.14029 -0.00001 -0.00005 0.00005 -0.00000 2.14029 A68 2.04256 0.00000 0.00002 -0.00003 -0.00001 2.04255 A69 2.09456 -0.00000 -0.00002 0.00001 -0.00000 2.09455 A70 2.08690 0.00000 0.00005 -0.00002 0.00003 2.08693 A71 2.10173 0.00000 -0.00003 0.00001 -0.00003 2.10170 A72 2.06971 0.00000 -0.00002 0.00001 -0.00000 2.06971 A73 2.07641 -0.00000 -0.00000 -0.00001 -0.00002 2.07640 A74 2.13706 0.00000 0.00002 -0.00000 0.00002 2.13708 A75 2.06227 0.00000 -0.00001 0.00001 -0.00001 2.06226 A76 2.10113 0.00000 0.00001 0.00000 0.00001 2.10114 A77 2.11979 -0.00000 0.00001 -0.00001 -0.00000 2.11979 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11942 -0.00000 0.00001 -0.00002 -0.00001 2.11941 A80 2.08114 0.00000 -0.00001 0.00003 0.00001 2.08115 A81 2.08270 -0.00001 -0.00001 0.00001 -0.00001 2.08269 A82 2.05318 0.00001 0.00002 -0.00002 0.00001 2.05318 A83 2.14730 -0.00000 -0.00001 0.00001 0.00000 2.14730 A84 3.14149 0.00000 -0.00005 0.00004 -0.00001 3.14147 A85 3.14199 -0.00001 -0.00004 -0.00021 -0.00025 3.14174 D1 0.00087 0.00000 -0.00007 0.00003 -0.00004 0.00084 D2 3.11744 0.00000 0.00017 -0.00007 0.00010 3.11754 D3 0.00676 -0.00000 0.00010 -0.00012 -0.00002 0.00674 D4 -3.11289 -0.00000 -0.00012 0.00009 -0.00004 -3.11293 D5 1.28129 -0.00000 0.00041 -0.00036 0.00006 1.28135 D6 -0.82327 -0.00000 0.00044 -0.00033 0.00011 -0.82316 D7 -2.92262 -0.00001 0.00044 -0.00035 0.00008 -2.92254 D8 0.00239 -0.00000 0.00001 -0.00008 -0.00006 0.00233 D9 3.11163 -0.00001 -0.00021 -0.00003 -0.00024 3.11139 D10 -0.00314 -0.00000 -0.00008 -0.00007 -0.00016 -0.00329 D11 -3.13395 0.00000 0.00005 0.00009 0.00014 -3.13381 D12 -3.10889 -0.00000 0.00016 -0.00013 0.00004 -3.10886 D13 0.04348 0.00000 0.00029 0.00004 0.00033 0.04381 D14 -1.55911 -0.00001 0.00021 -0.00006 0.00015 -1.55896 D15 2.57855 -0.00000 0.00032 -0.00011 0.00021 2.57876 D16 0.53847 0.00000 0.00030 -0.00005 0.00025 0.53872 D17 1.54311 -0.00001 -0.00006 -0.00000 -0.00006 1.54304 D18 -0.60242 -0.00000 0.00005 -0.00006 -0.00000 -0.60242 D19 -2.64250 -0.00000 0.00003 0.00001 0.00004 -2.64246 D20 -0.00096 0.00001 0.00006 0.00021 0.00027 -0.00070 D21 3.13320 -0.00000 -0.00004 -0.00004 -0.00007 3.13312 D22 -0.00083 -0.00001 -0.00011 -0.00025 -0.00036 -0.00119 D23 -3.13485 -0.00000 -0.00001 -0.00000 -0.00001 -3.13486 D24 0.00234 0.00001 0.00011 0.00018 0.00029 0.00263 D25 3.13267 0.00000 -0.00003 0.00001 -0.00002 3.13265 D26 -0.00831 0.00000 0.00002 0.00006 0.00009 -0.00823 D27 -3.12468 -0.00000 -0.00022 0.00016 -0.00006 -3.12473 D28 0.01385 -0.00000 0.00006 -0.00016 -0.00010 0.01375 D29 3.14156 -0.00000 0.00006 -0.00013 -0.00007 3.14149 D30 0.92821 0.00001 0.00049 0.00006 0.00055 0.92877 D31 3.04433 0.00000 0.00042 0.00004 0.00046 3.04479 D32 -1.12526 0.00000 0.00049 0.00000 0.00049 -1.12477 D33 3.05635 0.00000 0.00036 0.00011 0.00047 3.05682 D34 -1.11072 -0.00000 0.00029 0.00009 0.00038 -1.11035 D35 1.00288 -0.00000 0.00036 0.00005 0.00041 1.00328 D36 -1.13856 0.00000 0.00043 0.00006 0.00049 -1.13807 D37 0.97755 0.00000 0.00036 0.00003 0.00040 0.97795 D38 3.09116 -0.00000 0.00043 -0.00000 0.00043 3.09158 D39 -1.05481 -0.00000 0.00011 -0.00003 0.00008 -1.05472 D40 1.07339 0.00000 0.00004 0.00012 0.00016 1.07355 D41 3.13791 -0.00000 0.00007 -0.00000 0.00007 3.13798 D42 3.11815 -0.00001 0.00014 -0.00002 0.00012 3.11827 D43 -1.03683 0.00000 0.00007 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-1.10093 D62 0.98947 -0.00000 0.00021 -0.00010 0.00011 0.98958 D63 2.36406 0.00000 -0.00086 0.00016 -0.00070 2.36336 D64 -0.80505 0.00000 -0.00059 0.00005 -0.00054 -0.80559 D65 -1.77009 -0.00000 -0.00097 0.00027 -0.00070 -1.77079 D66 1.34398 0.00000 -0.00070 0.00016 -0.00055 1.34344 D67 0.30324 0.00000 -0.00089 0.00023 -0.00066 0.30258 D68 -2.86588 0.00000 -0.00063 0.00012 -0.00051 -2.86638 D69 -0.01292 0.00000 -0.00011 0.00018 0.00007 -0.01285 D70 -3.13954 0.00000 -0.00011 0.00015 0.00003 -3.13951 D71 3.10444 0.00000 0.00014 -0.00005 0.00009 3.10453 D72 -0.02218 -0.00000 0.00014 -0.00008 0.00006 -0.02213 D73 2.87187 0.00001 0.00069 0.00055 0.00123 2.87311 D74 -0.27072 0.00001 0.00070 0.00052 0.00122 -0.26950 D75 -0.28546 0.00001 0.00069 0.00058 0.00127 -0.28419 D76 2.85513 0.00001 0.00071 0.00055 0.00126 2.85639 D77 3.13065 0.00000 0.00003 0.00006 0.00009 3.13073 D78 -0.02931 0.00000 0.00002 0.00014 0.00016 -0.02915 D79 -0.00995 0.00000 0.00001 0.00009 0.00010 -0.00985 D80 3.11328 0.00000 0.00000 0.00017 0.00017 3.11345 D81 -3.13378 -0.00000 -0.00001 -0.00007 -0.00008 -3.13386 D82 -0.00081 -0.00000 0.00004 -0.00014 -0.00009 -0.00090 D83 0.00683 -0.00000 0.00001 -0.00010 -0.00009 0.00674 D84 3.13981 -0.00000 0.00006 -0.00016 -0.00011 3.13970 D85 0.00630 -0.00000 -0.00003 -0.00001 -0.00004 0.00626 D86 3.13857 0.00000 -0.00003 0.00003 0.00000 3.13857 D87 -3.11717 -0.00000 -0.00002 -0.00009 -0.00011 -3.11728 D88 0.01510 -0.00000 -0.00002 -0.00005 -0.00007 0.01503 D89 3.13866 -0.00000 0.00001 -0.00001 -0.00000 3.13866 D90 0.00058 -0.00000 0.00002 -0.00005 -0.00003 0.00055 D91 0.00637 -0.00000 0.00001 -0.00005 -0.00004 0.00632 D92 -3.13172 -0.00000 0.00002 -0.00009 -0.00007 -3.13179 D93 3.14145 0.00000 0.00001 -0.00000 0.00001 3.14146 D94 0.00363 0.00000 -0.00002 0.00003 0.00002 0.00365 D95 -0.00366 0.00000 -0.00000 0.00004 0.00004 -0.00362 D96 -3.14148 0.00000 -0.00003 0.00008 0.00004 -3.14143 D97 -0.00011 0.00000 -0.00002 0.00004 0.00002 -0.00009 D98 -3.13304 0.00000 -0.00006 0.00010 0.00004 -3.13301 D99 3.13770 0.00000 0.00002 0.00000 0.00002 3.13771 D100 0.00476 0.00000 -0.00003 0.00006 0.00003 0.00480 D101 -3.12693 0.00000 0.00000 0.00003 0.00003 -3.12689 D102 0.01497 0.00000 0.00000 0.00007 0.00007 0.01505 D103 0.00041 -0.00000 -0.00008 0.00009 0.00001 0.00042 D104 -3.14088 0.00000 -0.00007 0.00013 0.00005 -3.14083 D105 -0.01149 -0.00000 -0.00011 0.00010 -0.00001 -0.01150 D106 3.12713 -0.00000 0.00006 -0.00009 -0.00003 3.12710 D107 -3.13847 -0.00000 -0.00003 0.00004 0.00001 -3.13846 D108 0.00015 0.00000 0.00014 -0.00014 -0.00001 0.00014 D109 3.14068 0.00000 0.00001 -0.00002 -0.00001 3.14067 D110 -0.00071 0.00000 -0.00003 0.00003 0.00000 -0.00070 D111 -0.00122 -0.00000 0.00000 -0.00006 -0.00006 -0.00127 D112 3.14058 -0.00000 -0.00004 -0.00000 -0.00004 3.14054 D113 -3.14097 -0.00000 0.00005 -0.00005 -0.00000 -3.14097 D114 0.00062 0.00000 -0.00001 0.00003 0.00002 0.00064 D115 0.00041 -0.00000 0.00009 -0.00011 -0.00002 0.00040 D116 -3.14118 0.00000 0.00003 -0.00002 0.00001 -3.14117 D117 0.00015 0.00000 -0.00003 0.00005 0.00002 0.00017 D118 -3.14082 0.00000 -0.00004 0.00005 0.00001 -3.14081 D119 -3.14144 -0.00000 0.00002 -0.00003 -0.00001 -3.14145 D120 0.00077 0.00000 0.00002 -0.00003 -0.00001 0.00076 D121 3.13823 0.00000 0.00008 -0.00011 -0.00002 3.13821 D122 -0.00043 -0.00000 -0.00008 0.00007 -0.00001 -0.00044 D123 -0.00397 0.00000 0.00009 -0.00010 -0.00002 -0.00398 D124 3.14055 -0.00000 -0.00008 0.00008 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003689 0.000006 NO RMS Displacement 0.000714 0.000004 NO Predicted change in Energy=-5.068284D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964526 7.976194 6.695500 2 9 0 -1.993746 10.815442 2.800008 3 9 0 2.388406 9.359089 -0.034931 4 8 0 1.081093 8.426317 4.480757 5 7 0 1.111202 11.205020 5.090301 6 7 0 2.123515 10.932176 5.938463 7 7 0 2.688341 12.626543 4.552485 8 7 0 -0.489700 7.380665 6.490416 9 7 0 3.765513 4.211663 11.969895 10 6 0 3.042350 11.809336 5.576609 11 6 0 1.464934 12.212174 4.272925 12 6 0 -0.110489 10.433951 5.116673 13 6 0 -0.055100 9.193686 4.184771 14 6 0 -1.352838 8.342956 4.379226 15 6 0 -1.366187 7.119175 3.456157 16 6 0 -1.476112 7.894072 5.808580 17 6 0 -2.183978 7.276717 8.050472 18 6 0 -0.864683 7.031388 7.769086 19 6 0 2.980256 4.691663 11.259697 20 6 0 0.122857 6.436700 8.679230 21 6 0 -0.114239 6.362315 10.059447 22 6 0 0.816564 5.788526 10.908857 23 6 0 2.015012 5.281454 10.386983 24 6 0 2.267417 5.357010 9.010916 25 6 0 1.326820 5.930161 8.170273 26 6 0 0.069693 9.646523 2.735392 27 6 0 1.186187 9.288966 1.979107 28 6 0 1.301094 9.719219 0.666574 29 6 0 0.337603 10.505077 0.054778 30 6 0 -0.780979 10.868738 0.796935 31 6 0 -0.893998 10.438544 2.108587 32 1 0 4.000493 11.864409 6.076075 33 1 0 0.808550 12.609436 3.511182 34 1 0 0.896845 7.978603 5.329786 35 1 0 -2.211377 8.977479 4.142653 36 1 0 -2.733953 7.069025 8.957210 37 1 0 -1.027089 6.771121 10.479994 38 1 0 0.625748 5.737961 11.975355 39 1 0 3.194801 4.964348 8.607844 40 1 0 1.516695 5.982409 7.104066 41 1 0 1.958850 8.674719 2.424357 42 1 0 0.461382 10.822590 -0.974417 43 1 0 -1.567541 11.481692 0.370853 44 1 0 -0.942061 11.084032 4.839970 45 1 0 -0.251001 10.109655 6.149246 46 1 0 -0.485604 6.498696 3.638248 47 1 0 -2.260916 6.517729 3.635517 48 1 0 -1.365465 7.427647 2.407858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917174 0.000000 3 F 8.710050 5.418588 0.000000 4 O 4.634084 4.241164 4.792762 0.000000 5 N 5.441832 3.877875 5.595240 2.844932 0.000000 6 N 5.932883 5.178355 6.182735 3.080727 1.348555 7 N 7.627133 5.317255 5.640089 4.497810 2.190284 8 N 2.553718 5.261079 7.401203 2.756721 4.375945 9 N 9.342609 12.683287 13.134240 9.003144 10.162736 10 C 7.213005 5.836060 6.157982 4.061063 2.081111 11 C 6.590335 4.010338 5.248859 3.810937 1.344466 12 C 4.083968 3.009838 5.825704 2.419680 1.444912 13 C 4.031229 2.882015 4.878931 1.402640 2.495137 14 C 2.845554 3.002978 5.874880 2.437474 3.842985 15 C 3.712480 3.806147 5.594808 2.957635 5.049951 16 C 1.734574 4.225382 7.157331 2.930136 4.262921 17 C 1.713030 6.334519 9.519281 4.972438 5.920506 18 C 2.540587 6.347093 8.769462 4.067552 5.338465 19 C 8.182937 11.567527 12.235349 7.969221 9.163985 20 C 3.979592 7.630114 9.466239 4.743835 6.049307 21 C 4.695197 8.721372 10.823139 6.067183 7.045985 22 C 6.069176 9.945911 11.618352 6.953301 7.954923 23 C 6.759028 10.210649 11.197448 6.756174 7.997521 24 C 6.292416 9.302009 9.892352 5.599139 7.134933 25 C 4.977635 7.983225 8.955998 4.461358 6.112025 26 C 5.261077 2.372409 3.624050 2.357568 3.009858 27 C 6.418423 3.621599 2.346614 2.648294 3.654643 28 C 7.588254 4.075441 1.343149 4.033359 4.670442 29 C 7.835719 3.614941 2.350985 4.946040 5.142457 30 C 6.922988 2.342210 3.607775 4.796173 4.703874 31 C 5.602680 1.352613 4.066210 3.684730 3.674089 32 H 8.000836 6.911139 6.798518 4.784183 3.123227 33 H 6.770740 3.402505 5.063163 4.302655 2.134854 34 H 4.095773 4.775243 5.736784 0.977367 3.242386 35 H 2.843736 2.286518 6.225418 3.355362 4.110901 36 H 2.447744 7.245321 10.599130 6.036179 6.844315 37 H 4.419079 8.733450 11.354596 6.570766 7.299352 38 H 6.765842 10.808772 12.667538 7.975187 8.805019 39 H 7.117976 9.741010 9.729418 5.786695 7.460595 40 H 4.921732 7.362494 7.945258 3.611674 5.612071 41 H 6.555168 4.510745 2.588625 2.249653 3.772027 42 H 8.869410 4.502664 2.595744 5.990416 6.111409 43 H 7.364865 2.554669 4.507729 5.765577 5.433728 44 H 4.146325 2.310763 6.150781 3.359411 2.072002 45 H 3.494749 3.840923 6.765638 2.718815 2.043718 46 H 4.204146 4.648810 5.471199 2.622992 5.177618 47 H 3.462034 4.386319 6.569757 3.940326 5.954685 48 H 4.608880 3.467806 4.877421 3.358556 5.253373 6 7 8 9 10 6 N 0.000000 7 N 2.260717 0.000000 8 N 4.443734 6.432321 0.000000 9 N 9.178214 11.268916 7.627195 0.000000 10 C 1.320834 1.357196 5.737904 9.955988 0.000000 11 C 2.201395 1.321583 5.664039 11.337732 2.085692 12 C 2.431942 3.599891 3.369499 10.035283 3.470391 13 C 3.293046 4.409784 2.965117 10.001289 4.286378 14 C 4.606552 5.891542 2.475507 10.044071 5.724264 15 C 5.734008 6.926200 3.169122 10.357205 6.777103 16 C 4.712140 6.427809 1.304414 8.888002 5.983277 17 C 6.031373 8.037167 2.305463 7.755828 7.347049 18 C 5.243725 7.367242 1.377536 6.858305 6.549858 19 C 8.245819 10.393951 6.482080 1.162501 9.108381 20 C 5.632384 7.869301 2.461139 5.389639 6.856742 21 C 6.547800 8.798956 3.730414 4.829865 7.728513 22 C 7.271181 9.521843 4.874818 3.508361 8.344887 23 C 7.192480 9.404525 5.085618 2.591199 8.173639 24 C 6.367351 8.538203 4.248505 3.508798 7.350340 25 C 5.534967 7.731990 2.868036 4.830898 6.650927 26 C 4.016311 4.363446 4.421225 11.334585 4.646177 27 C 4.388077 4.474166 5.177076 11.499903 4.768608 28 C 5.471787 5.047504 6.526324 12.812946 5.613288 29 C 6.163574 5.500542 7.201653 13.904230 6.285488 30 C 5.905542 5.406498 6.683354 13.777600 6.192564 31 C 4.900715 4.857276 5.358592 12.559079 5.422277 32 H 2.100247 2.150330 6.359046 9.662134 1.081914 33 H 3.230175 2.149005 6.156406 12.280719 3.145793 34 H 3.255581 5.041528 1.904493 8.155374 4.397571 35 H 5.083017 6.122979 3.320539 10.940838 6.138183 36 H 6.901577 8.926863 3.349458 7.712577 8.201505 37 H 6.918540 9.122815 4.071495 5.633796 8.123246 38 H 8.103533 10.334692 5.833289 3.491094 9.145791 39 H 6.624819 8.683990 4.888521 3.492224 7.487689 40 H 5.121236 7.213033 2.521370 5.645264 6.214002 41 H 4.179972 4.547307 4.919635 10.691127 4.575641 42 H 7.110738 6.225772 8.274970 14.905597 7.109923 43 H 6.702547 6.075299 7.445079 14.691240 6.961202 44 H 3.259986 3.954973 4.079648 10.964786 4.116337 45 H 2.521765 4.186180 2.760572 9.208618 3.750064 46 H 5.635090 6.961341 2.985423 9.629063 6.663828 47 H 6.634316 7.915402 3.468763 10.540286 7.739094 48 H 6.076174 6.932626 4.175698 11.318217 6.976318 11 12 13 14 15 11 C 0.000000 12 C 2.521100 0.000000 13 C 3.380761 1.552343 0.000000 14 C 4.787691 2.541559 1.563867 0.000000 15 C 5.883961 3.914311 2.559965 1.532930 0.000000 16 C 5.445548 2.965577 2.518934 1.503245 2.479201 17 C 7.207160 4.782746 4.811500 3.912251 4.669189 18 C 6.670142 4.379673 4.263598 3.667378 4.342876 19 C 10.376380 8.958980 8.918305 8.913391 9.256328 20 C 7.387340 5.359504 5.275680 4.929658 5.473894 21 C 8.378453 6.403846 6.521654 6.141822 6.763405 22 C 9.258468 7.482566 7.587374 7.339449 7.878944 23 C 9.258465 7.670864 7.619604 7.537132 7.927552 24 C 8.371727 6.826046 6.588311 6.593533 6.867580 25 C 7.394058 5.628007 5.333341 5.232035 5.557781 26 C 3.300495 2.514559 1.523592 2.534772 2.994786 27 C 3.726184 3.582831 2.532751 3.619690 3.661187 28 C 4.387191 4.723007 3.806988 4.766680 4.653643 29 C 4.688051 5.082187 4.350954 5.121836 5.092800 30 C 4.351029 4.393032 3.848394 4.420340 4.633914 31 C 3.659875 3.108455 2.562023 3.123751 3.613463 32 H 3.130711 4.457223 5.211298 6.628581 7.627743 33 H 1.081162 2.855691 3.587055 4.860859 5.905546 34 H 4.400319 2.662494 1.921896 2.469290 3.061113 35 H 4.898519 2.735645 2.167498 1.093469 2.153814 36 H 8.125587 5.740646 5.870827 4.948567 5.668763 37 H 8.622236 6.559093 6.814941 6.308420 7.040626 38 H 10.096885 8.344812 8.549783 8.270550 8.857330 39 H 8.620612 7.282155 6.929122 7.069458 7.210116 40 H 6.843100 5.139425 4.615747 4.607729 4.786490 41 H 4.021784 3.824347 2.724771 3.859904 3.813162 42 H 5.520205 6.130208 5.434823 6.172638 6.056837 43 H 4.995565 5.073811 4.697703 5.095567 5.347073 44 H 2.718064 1.091184 2.188469 2.809719 4.220772 45 H 3.299333 1.091383 2.176359 2.732809 4.176043 46 H 6.070523 4.220508 2.783341 2.168511 1.092509 47 H 6.834834 4.706905 3.511132 2.170060 1.092908 48 H 5.863560 4.236805 2.827255 2.173532 1.092743 16 17 18 19 20 16 C 0.000000 17 C 2.430696 0.000000 18 C 2.227477 1.371096 0.000000 19 C 7.734941 6.606886 5.695808 0.000000 20 C 3.594617 2.534255 1.468758 4.227138 0.000000 21 C 4.719200 3.025876 2.501315 3.715855 1.402407 22 C 5.975158 4.403218 3.772195 2.451073 2.423344 23 C 6.322618 5.203064 4.267118 1.428698 2.798440 24 C 5.541268 4.941927 3.762410 2.451090 2.423816 25 C 4.158242 3.762082 2.485224 3.716485 1.401836 26 C 3.860710 6.240600 5.748918 10.280359 6.755368 27 C 4.868104 7.229705 6.544203 10.511100 7.359195 28 C 6.122439 8.522528 7.896879 11.845258 8.738754 29 C 6.573670 8.983974 8.545323 12.896883 9.538290 30 C 5.869279 8.214915 7.958841 12.718983 9.087929 31 C 4.528040 6.853262 6.606877 11.479516 7.760290 32 H 6.769663 7.949392 7.063590 8.908372 7.160482 33 H 5.721222 7.615660 7.214158 11.289239 8.079701 34 H 2.422254 4.169681 3.154422 7.092842 3.767664 35 H 2.118891 4.261971 4.330343 9.796611 5.699538 36 H 3.489518 1.080640 2.215226 6.603445 2.939128 37 H 4.825428 2.737992 2.728212 4.581582 2.162629 38 H 6.862635 5.066265 4.646185 2.674063 3.406696 39 H 6.183575 5.881239 4.632017 2.674455 3.407310 40 H 3.780164 4.033100 2.685809 4.591002 2.151815 41 H 4.884807 7.125349 6.264104 9.745319 6.892245 42 H 7.638006 10.050859 9.621876 13.914256 10.608653 43 H 6.515231 8.777149 8.662162 13.614472 9.866028 44 H 3.376279 5.132770 5.000963 9.872175 6.121410 45 H 2.554557 3.921301 3.532169 8.118643 4.475622 46 H 2.763787 4.791400 4.182259 8.565281 5.077949 47 H 2.689319 4.480380 4.393143 9.430404 5.579245 48 H 3.434342 5.703669 5.399127 10.233570 6.521287 21 22 23 24 25 21 C 0.000000 22 C 1.384603 0.000000 23 C 2.410239 1.402052 0.000000 24 C 2.789685 2.427624 1.401063 0.000000 25 C 2.415033 2.789312 2.410027 1.385606 0.000000 26 C 8.028799 9.069039 9.021360 7.912781 6.702958 27 C 8.691852 9.598445 9.350909 8.128695 7.044991 28 C 10.074623 10.981324 10.709332 9.465236 8.406136 29 C 10.837898 11.844251 11.698479 10.509005 9.368547 30 C 10.322137 11.428546 11.445713 10.350911 9.121320 31 C 8.968826 10.099180 10.177906 9.135572 7.874109 32 H 7.941744 8.391039 8.115501 7.345957 6.837360 33 H 9.097133 10.062330 10.120846 9.218084 8.160175 34 H 5.099447 5.994073 5.839534 4.722492 3.528365 35 H 6.800406 8.069657 8.397299 7.541046 6.166580 36 H 2.928697 4.249091 5.271843 5.286547 4.290240 37 H 1.085024 2.132714 3.388530 3.874489 3.403367 38 H 2.146650 1.084614 2.159022 3.410000 3.873899 39 H 3.874431 3.410270 2.158193 1.084755 2.147933 40 H 3.396844 3.873527 3.393701 2.142611 1.084242 41 H 8.242543 9.034471 8.655682 7.381407 6.399033 42 H 11.915181 12.910466 12.735751 11.525675 10.407219 43 H 11.053911 12.212518 12.312615 11.263628 10.001388 44 H 7.086807 8.244182 8.554739 7.777938 6.542257 45 H 5.417650 6.516575 6.812104 6.092555 4.903289 46 H 6.433374 7.420360 7.299328 6.143951 4.913997 47 H 6.774898 7.931210 8.086670 7.123762 5.812151 48 H 7.826066 8.928323 8.927498 7.815737 6.534240 26 27 28 29 30 26 C 0.000000 27 C 1.395125 0.000000 28 C 2.408660 1.386024 0.000000 29 C 2.827469 2.429416 1.385707 0.000000 30 C 2.444396 2.786207 2.381894 1.390780 0.000000 31 C 1.396024 2.380223 2.723097 2.395704 1.385017 32 H 5.615191 5.598068 6.414928 7.177783 7.191881 33 H 3.150653 3.676327 4.085064 4.073922 3.594964 34 H 3.193277 3.609408 4.993867 5.875503 5.631582 35 H 2.762477 4.039975 4.997075 5.053867 4.100821 36 H 7.294857 8.305996 9.593736 10.024679 9.210973 37 H 8.333650 9.138010 10.507851 11.157506 10.517256 38 H 10.048033 10.623028 12.008124 12.841673 12.379856 39 H 8.134786 8.165599 9.447682 10.583865 10.567826 40 H 5.882589 6.108008 7.446579 8.457969 8.302736 41 H 2.147105 1.082846 2.147888 3.404931 3.868964 42 H 3.911424 3.405972 2.148347 1.084148 2.164088 43 H 3.411660 3.870083 3.379767 2.164082 1.084406 44 H 2.742139 3.992022 4.930689 4.987062 4.051967 45 H 3.460019 4.486546 5.711491 6.135580 5.431787 46 H 3.321493 3.651472 4.732325 5.437831 5.220879 47 H 4.003913 4.722920 5.634898 5.955916 5.401763 48 H 2.662775 3.187361 3.923507 4.231784 3.844192 31 32 33 34 35 31 C 0.000000 32 H 6.459884 0.000000 33 H 3.094950 4.162001 0.000000 34 H 4.431089 5.028824 4.975916 0.000000 35 H 2.829774 7.117571 4.765483 3.473914 0.000000 36 H 7.851289 8.754964 8.538425 5.212315 5.205309 37 H 9.140469 8.403134 9.274689 5.628870 6.814136 38 H 11.034411 9.150069 10.903798 7.018373 8.938399 39 H 9.430029 7.393905 9.493026 5.011187 8.078980 40 H 7.115012 6.467143 7.571511 2.741728 5.624850 41 H 3.368906 5.260938 4.241035 3.170797 4.520508 42 H 3.389610 7.957395 4.840861 6.929709 6.060732 43 H 2.135775 7.981167 4.096251 6.552545 4.572972 44 H 2.807031 5.154201 2.675290 3.642140 2.556361 45 H 4.104697 4.599969 3.785622 2.555474 3.025114 46 H 4.246062 7.406682 6.247569 2.638672 3.062202 47 H 4.424112 8.587698 6.822461 3.869904 2.511974 48 H 3.062245 7.869827 5.726658 3.736210 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.306731 0.000000 38 H 4.708346 2.456704 0.000000 39 H 6.300941 4.959207 4.305653 0.000000 40 H 4.762656 4.299976 4.958125 2.472617 0.000000 41 H 8.202367 8.799592 10.080837 7.316416 5.416984 42 H 11.087679 12.240649 13.913197 11.558992 9.476440 43 H 9.724076 11.165854 13.132609 11.532722 9.224466 44 H 6.023522 7.100585 9.052747 8.292228 6.099031 45 H 4.826505 5.522998 7.336481 6.662765 4.590272 46 H 5.802733 6.868546 8.445187 6.371538 4.035796 47 H 5.371043 6.959411 8.859671 7.543334 5.156331 48 H 6.700402 8.105857 9.917509 8.081071 5.696484 41 42 43 44 45 41 H 0.000000 42 H 4.290387 0.000000 43 H 4.952918 2.522042 0.000000 44 H 4.478310 5.987078 4.530161 0.000000 45 H 4.562595 7.194604 6.083221 1.772337 0.000000 46 H 3.490554 6.392927 6.056129 4.762121 4.404449 47 H 4.891415 6.869805 5.981615 4.903184 4.822917 48 H 3.550568 5.128624 4.541531 4.411757 4.736368 46 47 48 46 H 0.000000 47 H 1.775416 0.000000 48 H 1.775095 1.771138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302937 0.0724233 0.0656518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9279400726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.001166 0.000076 0.000138 Rot= 1.000000 0.000004 -0.000013 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180584 A.U. after 6 cycles NFock= 6 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 0.000011512 -0.000008136 0.000002581 2 9 0.000004572 -0.000004716 0.000002344 3 9 -0.000001339 0.000000718 -0.000000789 4 8 0.000014228 0.000004460 -0.000028565 5 7 0.000002219 -0.000003960 0.000002065 6 7 0.000006810 -0.000013757 -0.000002848 7 7 0.000009525 -0.000018293 -0.000020908 8 7 0.000002694 -0.000007125 -0.000000880 9 7 -0.000006108 -0.000004917 -0.000005568 10 6 -0.000017419 0.000018753 0.000015101 11 6 -0.000001989 0.000011765 0.000010991 12 6 0.000002229 0.000002301 -0.000007300 13 6 0.000005630 0.000002442 0.000005373 14 6 0.000004286 -0.000006403 -0.000004067 15 6 -0.000005537 0.000002557 0.000003584 16 6 -0.000025583 0.000009408 0.000000875 17 6 -0.000000236 0.000011445 -0.000004774 18 6 0.000003184 -0.000006840 0.000010861 19 6 0.000007311 0.000006774 0.000005753 20 6 0.000001996 0.000002326 -0.000011111 21 6 -0.000000233 -0.000004948 0.000002762 22 6 -0.000006191 0.000003111 -0.000002707 23 6 0.000002321 -0.000008517 -0.000003226 24 6 -0.000004391 -0.000000175 -0.000001722 25 6 0.000001791 0.000005846 0.000002154 26 6 -0.000000508 0.000000836 0.000000300 27 6 0.000002511 -0.000001838 0.000001633 28 6 -0.000000772 0.000002815 -0.000003101 29 6 0.000004156 -0.000001305 -0.000001294 30 6 0.000000166 -0.000000597 0.000006825 31 6 -0.000007524 0.000009360 -0.000000732 32 1 0.000000618 -0.000001839 -0.000000708 33 1 0.000001786 0.000000390 -0.000000082 34 1 -0.000008637 -0.000005977 0.000023033 35 1 -0.000001214 0.000007990 -0.000001055 36 1 -0.000003387 0.000002191 -0.000001424 37 1 0.000001187 -0.000004394 0.000002775 38 1 -0.000000920 -0.000001874 0.000000663 39 1 0.000000816 -0.000001638 -0.000002098 40 1 0.000002518 -0.000004824 0.000001181 41 1 -0.000002061 0.000000573 0.000002208 42 1 -0.000000052 0.000000950 0.000000808 43 1 -0.000000116 0.000001356 0.000000389 44 1 -0.000002510 0.000001737 0.000003032 45 1 0.000000775 -0.000002646 -0.000000270 46 1 0.000001416 0.000002351 0.000000551 47 1 0.000001123 0.000001292 -0.000001178 48 1 -0.000000650 0.000000974 -0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028565 RMS 0.000006802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024424 RMS 0.000003669 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= -5.22D-08 DEPred=-5.07D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.43D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00144 0.00319 0.00337 0.00517 0.00776 Eigenvalues --- 0.00937 0.00960 0.01310 0.01602 0.01626 Eigenvalues --- 0.01803 0.01886 0.02047 0.02075 0.02079 Eigenvalues --- 0.02139 0.02148 0.02180 0.02182 0.02185 Eigenvalues --- 0.02193 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02275 0.02282 Eigenvalues --- 0.02455 0.02494 0.02516 0.03122 0.04181 Eigenvalues --- 0.04612 0.04848 0.05194 0.05296 0.05515 Eigenvalues --- 0.05601 0.05750 0.05946 0.06168 0.06657 Eigenvalues --- 0.07013 0.08389 0.08590 0.09640 0.12754 Eigenvalues --- 0.15549 0.15683 0.15903 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16021 0.16035 0.16359 0.16893 0.18358 Eigenvalues --- 0.18946 0.19299 0.21153 0.22037 0.22378 Eigenvalues --- 0.22443 0.22890 0.23325 0.23441 0.23821 Eigenvalues --- 0.23960 0.24640 0.24698 0.24960 0.24986 Eigenvalues --- 0.25031 0.25132 0.25472 0.25865 0.26834 Eigenvalues --- 0.27721 0.28340 0.29332 0.30239 0.30793 Eigenvalues --- 0.31244 0.33333 0.34133 0.34468 0.34526 Eigenvalues --- 0.34569 0.34597 0.34709 0.34831 0.35323 Eigenvalues --- 0.35419 0.35452 0.35482 0.35493 0.35516 Eigenvalues --- 0.35668 0.35834 0.35943 0.36033 0.36387 Eigenvalues --- 0.39790 0.40323 0.41020 0.41738 0.42462 Eigenvalues --- 0.43047 0.43686 0.45506 0.46549 0.46746 Eigenvalues --- 0.46774 0.46950 0.47041 0.47515 0.47771 Eigenvalues --- 0.47929 0.48162 0.50012 0.51305 0.52393 Eigenvalues --- 0.52679 0.54228 0.54606 0.57054 0.59976 Eigenvalues --- 0.63618 0.67833 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.52443458D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67055 -0.34388 -0.32123 -0.08069 0.03046 RFO-DIIS coefs: 0.00904 0.03574 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065851 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00001 0.00003 -0.00001 0.00002 3.27789 R2 3.23716 -0.00001 -0.00003 -0.00001 -0.00004 3.23712 R3 2.55607 -0.00000 -0.00004 0.00001 -0.00003 2.55604 R4 2.53818 -0.00000 0.00004 -0.00001 0.00003 2.53821 R5 2.65060 0.00000 0.00006 -0.00003 0.00003 2.65064 R6 1.84696 0.00002 0.00012 -0.00007 0.00005 1.84701 R7 2.54840 -0.00000 0.00004 -0.00002 0.00003 2.54842 R8 2.54067 0.00000 -0.00006 0.00004 -0.00003 2.54065 R9 2.73049 -0.00001 0.00002 -0.00002 0.00000 2.73049 R10 2.49602 -0.00000 -0.00001 0.00000 -0.00001 2.49600 R11 2.56473 0.00000 0.00002 -0.00000 0.00001 2.56474 R12 2.49743 -0.00001 0.00004 -0.00003 0.00001 2.49743 R13 2.46499 0.00001 -0.00004 0.00001 -0.00003 2.46496 R14 2.60317 0.00000 0.00002 0.00000 0.00003 2.60319 R15 2.19681 -0.00001 -0.00000 -0.00000 -0.00000 2.19680 R16 2.04452 -0.00000 0.00001 -0.00001 0.00000 2.04452 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04311 R18 2.93350 -0.00001 -0.00004 -0.00000 -0.00005 2.93346 R19 2.06204 0.00000 0.00001 0.00001 0.00001 2.06205 R20 2.06242 0.00000 0.00001 -0.00000 0.00000 2.06242 R21 2.95528 0.00000 0.00007 -0.00003 0.00004 2.95532 R22 2.87917 -0.00001 -0.00006 -0.00000 -0.00006 2.87911 R23 2.89682 -0.00000 -0.00004 -0.00001 -0.00005 2.89677 R24 2.84072 0.00000 -0.00003 0.00002 -0.00000 2.84072 R25 2.06636 0.00001 -0.00002 0.00002 0.00001 2.06636 R26 2.06454 0.00000 -0.00002 0.00001 -0.00001 2.06453 R27 2.06530 -0.00000 0.00002 -0.00001 0.00001 2.06530 R28 2.06499 0.00000 -0.00001 0.00001 0.00000 2.06499 R29 2.59100 0.00000 -0.00000 0.00001 0.00001 2.59101 R30 2.04211 0.00000 -0.00000 0.00000 -0.00000 2.04211 R31 2.77555 0.00000 -0.00002 0.00001 -0.00001 2.77554 R32 2.69985 0.00000 0.00002 -0.00000 0.00001 2.69986 R33 2.65017 0.00001 -0.00003 0.00003 -0.00000 2.65016 R34 2.64909 0.00000 -0.00003 0.00002 -0.00000 2.64908 R35 2.61652 -0.00000 0.00002 -0.00002 -0.00000 2.61652 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00001 2.05039 R37 2.64950 0.00000 -0.00004 0.00003 -0.00002 2.64948 R38 2.04962 0.00000 -0.00001 0.00001 -0.00000 2.04962 R39 2.64763 -0.00000 -0.00001 0.00001 -0.00001 2.64762 R40 2.61842 -0.00000 0.00001 -0.00001 -0.00000 2.61841 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04989 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63640 -0.00000 0.00001 -0.00000 0.00001 2.63641 R44 2.63810 -0.00000 0.00001 -0.00002 -0.00000 2.63810 R45 2.61921 0.00000 -0.00003 0.00002 -0.00001 2.61919 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00001 0.00000 -0.00000 2.61860 R48 2.62819 0.00000 -0.00001 0.00001 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61730 -0.00000 0.00003 -0.00002 0.00001 2.61731 R51 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56492 0.00000 -0.00003 0.00003 -0.00000 1.56492 A2 1.85586 -0.00001 -0.00002 -0.00005 -0.00007 1.85579 A3 1.91392 0.00000 -0.00003 0.00004 0.00001 1.91393 A4 2.11209 0.00000 0.00001 -0.00003 -0.00002 2.11208 A5 2.25662 -0.00000 0.00000 -0.00001 -0.00000 2.25662 A6 1.78803 -0.00001 0.00005 -0.00007 -0.00003 1.78801 A7 1.78472 -0.00000 0.00002 -0.00003 -0.00002 1.78470 A8 1.95967 0.00000 0.00003 -0.00000 0.00003 1.95970 A9 2.00992 0.00001 -0.00005 0.00007 0.00002 2.00994 A10 2.12163 -0.00000 0.00006 -0.00005 0.00001 2.12164 A11 2.15161 -0.00000 -0.00001 -0.00002 -0.00003 2.15158 A12 1.92819 0.00000 0.00002 -0.00001 0.00001 1.92819 A13 2.14583 0.00000 -0.00004 0.00004 -0.00000 2.14583 A14 2.20911 -0.00000 0.00002 -0.00003 -0.00000 2.20910 A15 1.96626 -0.00000 0.00005 -0.00004 0.00001 1.96627 A16 1.89843 0.00000 -0.00005 0.00002 -0.00003 1.89840 A17 1.85948 0.00000 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-0.00001 0.00000 0.00040 D116 -3.14117 0.00000 0.00001 0.00000 0.00001 -3.14116 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14081 0.00000 -0.00003 0.00003 0.00001 -3.14080 D119 -3.14145 -0.00000 0.00001 -0.00001 -0.00000 -3.14145 D120 0.00076 0.00000 -0.00002 0.00002 -0.00000 0.00076 D121 3.13821 0.00000 -0.00007 0.00007 -0.00000 3.13821 D122 -0.00044 -0.00000 -0.00004 0.00003 -0.00002 -0.00046 D123 -0.00398 0.00000 -0.00004 0.00004 -0.00000 -0.00399 D124 3.14055 -0.00000 -0.00002 -0.00000 -0.00002 3.14053 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004036 0.000006 NO RMS Displacement 0.000659 0.000004 NO Predicted change in Energy=-3.159334D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964322 7.977031 6.695841 2 9 0 -1.993607 10.815469 2.800163 3 9 0 2.388411 9.358986 -0.034919 4 8 0 1.081145 8.426211 4.480776 5 7 0 1.111169 11.205175 5.090022 6 7 0 2.123699 10.932526 5.938009 7 7 0 2.688173 12.626557 4.551450 8 7 0 -0.489763 7.380529 6.490514 9 7 0 3.765283 4.211034 11.969850 10 6 0 3.042360 11.809717 5.575813 11 6 0 1.464683 12.212128 4.272327 12 6 0 -0.110390 10.433906 5.116686 13 6 0 -0.055025 9.193651 4.184810 14 6 0 -1.352785 8.342928 4.379325 15 6 0 -1.366099 7.119111 3.456344 16 6 0 -1.476048 7.894217 5.808732 17 6 0 -2.183853 7.277514 8.050814 18 6 0 -0.864689 7.031589 7.769308 19 6 0 2.980142 4.691290 11.259701 20 6 0 0.122773 6.436682 8.679383 21 6 0 -0.114788 6.361160 10.059457 22 6 0 0.815999 5.787257 10.908807 23 6 0 2.014896 5.281165 10.387038 24 6 0 2.267734 5.357778 9.011112 25 6 0 1.327156 5.931046 8.170529 26 6 0 0.069757 9.646463 2.735455 27 6 0 1.186230 9.288872 1.979147 28 6 0 1.301120 9.719149 0.666629 29 6 0 0.337660 10.505062 0.054859 30 6 0 -0.780892 10.868759 0.797046 31 6 0 -0.893910 10.438550 2.108699 32 1 0 4.000618 11.864960 6.075040 33 1 0 0.808101 12.609203 3.510652 34 1 0 0.896796 7.978474 5.329804 35 1 0 -2.211318 8.977443 4.142693 36 1 0 -2.733790 7.070279 8.957680 37 1 0 -1.028024 6.769096 10.480002 38 1 0 0.624792 5.735825 11.975193 39 1 0 3.195451 4.965848 8.608094 40 1 0 1.517389 5.984071 7.104425 41 1 0 1.958873 8.674570 2.424354 42 1 0 0.461427 10.822583 -0.974332 43 1 0 -1.567435 11.481751 0.370986 44 1 0 -0.942113 11.083868 4.840129 45 1 0 -0.250624 10.109647 6.149311 46 1 0 -0.485541 6.498623 3.638495 47 1 0 -2.260858 6.517695 3.635672 48 1 0 -1.365322 7.427562 2.408038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916841 0.000000 3 F 8.710034 5.418590 0.000000 4 O 4.634014 4.241122 4.792757 0.000000 5 N 5.441434 3.877494 5.595068 2.845123 0.000000 6 N 5.932725 5.178030 6.182392 3.080919 1.348568 7 N 7.626743 5.316588 5.639296 4.497826 2.190280 8 N 2.553707 5.261089 7.401314 2.756855 4.376332 9 N 9.342671 12.683317 13.134370 9.003252 10.163383 10 C 7.212779 5.835557 6.157438 4.061229 2.081096 11 C 6.589808 4.009700 5.248434 3.811000 1.344453 12 C 4.083491 3.009713 5.825676 2.419706 1.444913 13 C 4.031061 2.881951 4.878917 1.402656 2.495124 14 C 2.845555 3.002976 5.874901 2.437467 3.842996 15 C 3.712774 3.806232 5.594846 2.957529 5.049919 16 C 1.734584 4.225289 7.157363 2.930140 4.262943 17 C 1.713011 6.334245 9.519307 4.972413 5.920303 18 C 2.540601 6.347016 8.769572 4.067639 5.338671 19 C 8.183005 11.567521 12.235439 7.969294 9.164535 20 C 3.979607 7.630077 9.466364 4.743944 6.049708 21 C 4.695188 8.721707 10.823557 6.067649 7.047179 22 C 6.069186 9.946200 11.618729 6.953701 7.956080 23 C 6.759086 10.210646 11.197558 6.756266 7.998061 24 C 6.292486 9.301682 9.892163 5.598858 7.134748 25 C 4.977705 7.982849 8.955803 4.461014 6.111678 26 C 5.260922 2.372390 3.624054 2.357556 3.009669 27 C 6.418350 3.621592 2.346618 2.648278 3.654503 28 C 7.588174 4.075428 1.343163 4.033336 4.670200 29 C 7.835602 3.614948 2.350985 4.946022 5.142115 30 C 6.922806 2.342220 3.607778 4.796154 4.703479 31 C 5.602461 1.352599 4.066225 3.684712 3.673737 32 H 8.000736 6.910643 6.797847 4.784348 3.123218 33 H 6.770053 3.401741 5.062841 4.302687 2.134843 34 H 4.095644 4.775150 5.736809 0.977395 3.242692 35 H 2.843661 2.286509 6.225393 3.355365 4.110857 36 H 2.447705 7.244952 10.599148 6.036137 6.843965 37 H 4.419076 8.734152 11.355312 6.571555 7.301152 38 H 6.765819 10.809254 12.668088 7.975758 8.806584 39 H 7.118057 9.740454 9.728959 5.786117 7.459910 40 H 4.921846 7.361805 7.944745 3.610802 5.610950 41 H 6.555152 4.510740 2.588619 2.249658 3.772049 42 H 8.869300 4.502673 2.595743 5.990397 6.111050 43 H 7.364655 2.554692 4.507728 5.765560 5.433297 44 H 4.145532 2.310657 6.150911 3.359442 2.071988 45 H 3.494410 3.840959 6.765552 2.718745 2.043711 46 H 4.204451 4.648896 5.471312 2.622888 5.177649 47 H 3.462536 4.386384 6.569770 3.940257 5.954677 48 H 4.609118 3.467913 4.877392 3.358385 5.253229 6 7 8 9 10 6 N 0.000000 7 N 2.260734 0.000000 8 N 4.444337 6.432734 0.000000 9 N 9.179126 11.270042 7.627204 0.000000 10 C 1.320828 1.357202 5.738491 9.957224 0.000000 11 C 2.201405 1.321586 5.664324 11.338524 2.085683 12 C 2.431943 3.599884 3.369635 10.035479 3.470372 13 C 3.293058 4.409581 2.965246 10.001404 4.286313 14 C 4.606675 5.891388 2.475508 10.044065 5.724291 15 C 5.734064 6.925918 3.168989 10.357016 6.777052 16 C 4.712347 6.427794 1.304401 8.888013 5.983427 17 C 6.031423 8.037068 2.305448 7.755925 7.347094 18 C 5.244180 7.367571 1.377549 6.858333 6.550340 19 C 8.246631 10.394919 6.482082 1.162499 9.109471 20 C 5.633068 7.869922 2.461137 5.389672 6.857525 21 C 6.549392 8.800564 3.730559 4.829865 7.730292 22 C 7.272737 9.523500 4.874919 3.508357 8.346707 23 C 7.193300 9.405433 5.085621 2.591202 8.174690 24 C 6.367300 8.538179 4.248378 3.508819 7.350431 25 C 5.534747 7.731751 2.867864 4.830916 6.650808 26 C 4.016092 4.362900 4.421311 11.334675 4.645823 27 C 4.387828 4.473557 5.177177 11.500005 4.768216 28 C 5.471414 5.046660 6.526412 12.813050 5.612707 29 C 6.163126 5.499544 7.201735 13.904330 6.284780 30 C 5.905101 5.405535 6.683418 13.777683 6.191871 31 C 4.900367 4.856514 5.358651 12.559154 5.421734 32 H 2.100246 2.150319 6.359737 9.663682 1.081914 33 H 3.230187 2.149008 6.156546 12.281376 3.145788 34 H 3.256014 5.041779 1.904556 8.155491 4.397998 35 H 5.083098 6.122755 3.320565 10.940878 6.138138 36 H 6.901490 8.926633 3.349450 7.712743 8.201415 37 H 6.920781 9.125114 4.071804 5.633748 8.125697 38 H 8.105554 10.336909 5.833437 3.491089 9.148162 39 H 6.624141 8.683326 4.888315 3.492257 7.487102 40 H 5.120093 7.211868 2.521040 5.645268 6.212918 41 H 4.179869 4.546935 4.919758 10.691248 4.575455 42 H 7.110253 6.224708 8.275049 14.905701 7.109153 43 H 6.702079 6.074295 7.445134 14.691319 6.960459 44 H 3.259978 3.955023 4.079597 10.964869 4.116323 45 H 2.521744 4.186231 2.760741 9.208682 3.750051 46 H 5.635193 6.961144 2.985262 9.628813 6.663858 47 H 6.634443 7.915160 3.468629 10.540094 7.739106 48 H 6.076079 6.932142 4.175575 11.318013 6.976084 11 12 13 14 15 11 C 0.000000 12 C 2.521086 0.000000 13 C 3.380588 1.552318 0.000000 14 C 4.787514 2.541542 1.563888 0.000000 15 C 5.883704 3.914257 2.559940 1.532905 0.000000 16 C 5.445438 2.965463 2.518920 1.503243 2.479235 17 C 7.206886 4.782381 4.811390 3.912239 4.669365 18 C 6.670295 4.379627 4.263648 3.667402 4.342895 19 C 10.377043 8.959111 8.918384 8.913378 9.256160 20 C 7.387737 5.359569 5.275763 4.929660 5.473809 21 C 8.379704 6.404550 6.522120 6.141982 6.763236 22 C 9.259732 7.483195 7.587775 7.339565 7.878742 23 C 9.259086 7.670996 7.619695 7.537127 7.927401 24 C 8.371564 6.825621 6.588043 6.593385 6.867494 25 C 7.393706 5.627455 5.333008 5.231872 5.557756 26 C 3.300065 2.514514 1.523561 2.534785 2.994807 27 C 3.725807 3.582803 2.532732 3.619704 3.661196 28 C 4.386657 4.722950 3.806951 4.766687 4.653683 29 C 4.687354 5.082116 4.350919 5.121858 5.092892 30 C 4.350267 4.392944 3.848352 4.420362 4.634025 31 C 3.659211 3.108362 2.561980 3.123770 3.613556 32 H 3.130698 4.457212 5.211247 6.628656 7.627732 33 H 1.081165 2.855676 3.586846 4.860568 5.905184 34 H 4.400520 2.662516 1.921882 2.469181 3.060890 35 H 4.898263 2.735662 2.167515 1.093473 2.153803 36 H 8.125166 5.740161 5.870671 4.948550 5.669008 37 H 8.624119 6.560338 6.815764 6.308778 7.040495 38 H 10.098617 8.345752 8.550367 8.270733 8.857083 39 H 8.619919 7.281357 6.928589 7.069201 7.210048 40 H 6.841949 5.138269 4.614981 4.607416 4.786577 41 H 4.021635 3.824365 2.724782 3.859919 3.813121 42 H 5.519492 6.130135 5.434785 6.172657 6.056934 43 H 4.994762 5.073719 4.697663 5.095592 5.347204 44 H 2.718095 1.091191 2.188444 2.809581 4.220654 45 H 3.299360 1.091386 2.176366 2.732930 4.176082 46 H 6.070360 4.220456 2.783341 2.168503 1.092505 47 H 6.834585 4.706870 3.511124 2.170044 1.092911 48 H 5.863154 4.236713 2.827166 2.173482 1.092743 16 17 18 19 20 16 C 0.000000 17 C 2.430687 0.000000 18 C 2.227498 1.371101 0.000000 19 C 7.734949 6.606993 5.695838 0.000000 20 C 3.594618 2.534289 1.468752 4.227173 0.000000 21 C 4.719317 3.025786 2.501321 3.715864 1.402406 22 C 5.975242 4.403192 3.772204 2.451079 2.423354 23 C 6.322627 5.203157 4.267142 1.428704 2.798470 24 C 5.541179 4.942083 3.762418 2.451099 2.423826 25 C 4.158134 3.762245 2.485228 3.716496 1.401834 26 C 3.860688 6.240490 5.748951 10.280411 6.755427 27 C 4.868111 7.229672 6.544277 10.511164 7.359286 28 C 6.122439 8.522488 7.896946 11.845322 8.738840 29 C 6.573667 8.983896 8.545372 12.896943 9.538360 30 C 5.869253 8.214772 7.958852 12.719027 9.087967 31 C 4.527998 6.853090 6.606871 11.479553 7.760315 32 H 6.769903 7.949593 7.064221 8.909748 7.161458 33 H 5.720979 7.615232 7.214163 11.289768 8.079943 34 H 2.422161 4.169609 3.154458 7.092925 3.767747 35 H 2.118888 4.261915 4.330369 9.796641 5.699562 36 H 3.489507 1.080640 2.215234 6.603629 2.939191 37 H 4.825700 2.737770 2.728267 4.581551 2.162651 38 H 6.862757 5.066167 4.646184 2.674072 3.406698 39 H 6.183419 5.881434 4.632017 2.674464 3.407313 40 H 3.779967 4.033341 2.685826 4.590996 2.151814 41 H 4.884839 7.125377 6.264218 9.745403 6.892373 42 H 7.638004 10.050785 9.621927 13.914318 10.608725 43 H 6.515200 8.776977 8.662157 13.614512 9.866052 44 H 3.375967 5.132129 5.000705 9.872186 6.121290 45 H 2.554562 3.920978 3.532125 8.118653 4.475641 46 H 2.763823 4.791606 4.182275 8.565056 5.077837 47 H 2.689411 4.480706 4.393213 9.430252 5.579183 48 H 3.434348 5.703808 5.399134 10.233386 6.521199 21 22 23 24 25 21 C 0.000000 22 C 1.384603 0.000000 23 C 2.410240 1.402044 0.000000 24 C 2.789662 2.427598 1.401060 0.000000 25 C 2.415005 2.789287 2.410030 1.385605 0.000000 26 C 8.029214 9.069400 9.021425 7.912508 6.702641 27 C 8.692269 9.598812 9.350991 8.128448 7.044719 28 C 10.075024 10.981681 10.709413 9.465003 8.405886 29 C 10.838293 11.844605 11.698552 10.508766 9.368288 30 C 10.322518 11.428885 11.445766 10.350647 9.121026 31 C 8.969208 10.099516 10.177950 9.135291 7.873787 32 H 7.943800 8.393186 8.116820 7.346210 6.837383 33 H 9.098165 10.063384 10.121323 9.217849 8.159758 34 H 5.099865 5.994433 5.839626 4.722239 3.528015 35 H 6.800623 8.069834 8.397333 7.540914 6.166425 36 H 2.928469 4.249005 5.272003 5.286847 4.290540 37 H 1.085021 2.132674 3.388502 3.874465 3.403361 38 H 2.146641 1.084613 2.159015 3.409979 3.873874 39 H 3.874407 3.410247 2.158188 1.084754 2.147928 40 H 3.396823 3.873500 3.393690 2.142595 1.084240 41 H 8.242981 9.034859 8.655788 7.381184 6.398790 42 H 11.915570 12.910818 12.735828 11.525447 10.406974 43 H 11.054279 12.212849 12.312662 11.263362 10.001092 44 H 7.087300 8.244628 8.554733 7.777424 6.541615 45 H 5.418380 6.517172 6.812132 6.091985 4.902593 46 H 6.433125 7.420072 7.299124 6.143863 4.913994 47 H 6.774594 7.930893 8.086533 7.123826 5.812308 48 H 7.825935 8.928148 8.927336 7.815605 6.534164 26 27 28 29 30 26 C 0.000000 27 C 1.395129 0.000000 28 C 2.408647 1.386017 0.000000 29 C 2.827465 2.429418 1.385705 0.000000 30 C 2.444389 2.786211 2.381887 1.390782 0.000000 31 C 1.396023 2.380236 2.723098 2.395713 1.385021 32 H 5.614822 5.597620 6.414258 7.176989 7.191139 33 H 3.150223 3.676015 4.084599 4.073233 3.594120 34 H 3.193247 3.609406 4.993859 5.875485 5.631543 35 H 2.762465 4.039957 4.997037 5.053839 4.100798 36 H 7.294702 8.305939 9.593672 10.024557 9.210765 37 H 8.334409 9.138748 10.508569 11.158231 10.517981 38 H 10.048578 10.623572 12.008660 12.842213 12.380384 39 H 8.134249 8.165074 9.447181 10.583368 10.567313 40 H 5.881892 6.107361 7.445993 8.457393 8.302126 41 H 2.147119 1.082845 2.147878 3.404928 3.868967 42 H 3.911417 3.405973 2.148349 1.084147 2.164087 43 H 3.411655 3.870087 3.379761 2.164081 1.084406 44 H 2.742201 3.992127 4.930787 4.987148 4.052010 45 H 3.459999 4.486478 5.711410 6.135534 5.431774 46 H 3.321556 3.651540 4.732435 5.437983 5.221030 47 H 4.003917 4.722914 5.634911 5.955973 5.401838 48 H 2.662739 3.187294 3.923492 4.231856 3.844306 31 32 33 34 35 31 C 0.000000 32 H 6.459327 0.000000 33 H 3.094195 4.161989 0.000000 34 H 4.431041 5.029300 4.976025 0.000000 35 H 2.829759 7.117575 4.765086 3.473838 0.000000 36 H 7.851048 8.755045 8.537844 5.212241 5.205223 37 H 9.141203 8.405876 9.276316 5.629571 6.814577 38 H 11.034935 9.152830 10.905291 7.018879 8.938661 39 H 9.429500 7.393402 9.492324 5.010680 8.078728 40 H 7.114354 6.466136 7.570381 2.740814 5.624535 41 H 3.368922 5.260686 4.240949 3.170835 4.520499 42 H 3.389616 7.956511 4.840173 6.929692 6.060698 43 H 2.135778 7.980370 4.095341 6.552500 4.572955 44 H 2.807040 5.154193 2.675333 3.642093 2.556233 45 H 4.104698 4.599967 3.785657 2.555399 3.025347 46 H 4.246184 7.406750 6.247323 2.638436 3.062201 47 H 4.424173 8.587773 6.822067 3.869721 2.511948 48 H 3.062333 7.869607 5.726161 3.735960 2.475251 36 37 38 39 40 36 H 0.000000 37 H 2.306039 0.000000 38 H 4.708102 2.456633 0.000000 39 H 6.301328 4.959181 4.305637 0.000000 40 H 4.763079 4.299989 4.958098 2.472587 0.000000 41 H 8.202389 8.800332 10.081395 7.315900 5.416343 42 H 11.087563 12.241364 13.913734 11.558508 9.475895 43 H 9.723825 11.166570 13.133131 11.532216 9.223873 44 H 6.022726 7.101606 9.053502 8.291391 6.097879 45 H 4.826055 5.524356 7.337409 6.661810 4.588953 46 H 5.803028 6.868308 8.444835 6.371500 4.035984 47 H 5.371478 6.959018 8.859227 7.543508 5.156758 48 H 6.700609 8.105797 9.917307 8.080927 5.696468 41 42 43 44 45 41 H 0.000000 42 H 4.290381 0.000000 43 H 4.952921 2.522037 0.000000 44 H 4.478438 5.987166 4.530185 0.000000 45 H 4.562524 7.194553 6.083231 1.772349 0.000000 46 H 3.490566 6.393087 6.056292 4.762023 4.404416 47 H 4.891374 6.869865 5.981710 4.903034 4.823022 48 H 3.550432 5.128705 4.541682 4.411660 4.736376 46 47 48 46 H 0.000000 47 H 1.775422 0.000000 48 H 1.775097 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303119 0.0724204 0.0656504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9449268114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.001189 -0.000021 0.000209 Rot= 1.000000 0.000006 -0.000015 0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180587 A.U. after 7 cycles NFock= 7 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 0.000011737 -0.000002953 -0.000002275 2 9 -0.000003810 -0.000000487 0.000002930 3 9 -0.000009224 0.000002822 0.000005262 4 8 -0.000001037 0.000002259 0.000002998 5 7 0.000005582 -0.000026024 0.000007923 6 7 -0.000009873 0.000008208 0.000003934 7 7 -0.000007411 -0.000000735 0.000008371 8 7 0.000016229 -0.000004112 0.000006752 9 7 0.000002491 0.000000465 -0.000001616 10 6 0.000010015 0.000000237 -0.000012229 11 6 0.000006443 0.000013204 -0.000004359 12 6 0.000001430 0.000018508 -0.000000699 13 6 0.000003595 -0.000016862 0.000011266 14 6 0.000009543 0.000007124 -0.000001522 15 6 -0.000013349 -0.000002484 -0.000001159 16 6 -0.000040641 0.000007010 -0.000000225 17 6 0.000001698 0.000003662 0.000002584 18 6 -0.000000468 -0.000003336 -0.000004646 19 6 -0.000009639 -0.000004416 -0.000001460 20 6 0.000000688 0.000000686 -0.000008546 21 6 0.000000992 -0.000005220 0.000010625 22 6 -0.000012586 0.000006441 0.000000392 23 6 0.000013691 -0.000004947 -0.000003767 24 6 -0.000002899 0.000000132 -0.000001628 25 6 0.000004020 0.000001154 -0.000002418 26 6 0.000001209 0.000003389 -0.000009338 27 6 -0.000002701 -0.000002527 0.000003948 28 6 0.000011325 0.000000687 -0.000015372 29 6 -0.000000435 -0.000000494 0.000003151 30 6 -0.000002168 0.000000616 0.000007987 31 6 0.000001498 0.000002787 -0.000011126 32 1 0.000000317 -0.000002524 0.000001014 33 1 0.000004923 -0.000001553 -0.000000377 34 1 0.000003525 0.000002570 0.000000827 35 1 0.000000944 0.000005433 0.000000135 36 1 -0.000003829 0.000002268 -0.000001941 37 1 0.000001281 -0.000002582 0.000001032 38 1 -0.000000760 -0.000001492 0.000000889 39 1 0.000001557 -0.000001571 -0.000002784 40 1 0.000002627 -0.000003470 0.000001907 41 1 -0.000002182 0.000001149 0.000003516 42 1 0.000000580 0.000001175 -0.000000001 43 1 -0.000000132 0.000001668 0.000000410 44 1 -0.000000618 -0.000002618 0.000005222 45 1 -0.000000597 -0.000004188 -0.000002996 46 1 0.000003047 0.000001050 0.000000981 47 1 0.000003411 0.000001632 -0.000001011 48 1 -0.000000042 -0.000001741 -0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040641 RMS 0.000006891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017093 RMS 0.000003509 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.62D-08 DEPred=-3.16D-08 R= 8.28D-01 Trust test= 8.28D-01 RLast= 3.15D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00134 0.00313 0.00337 0.00432 0.00760 Eigenvalues --- 0.00889 0.00961 0.01311 0.01619 0.01661 Eigenvalues --- 0.01803 0.01886 0.02044 0.02074 0.02078 Eigenvalues --- 0.02138 0.02148 0.02180 0.02182 0.02185 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02236 Eigenvalues --- 0.02245 0.02261 0.02269 0.02276 0.02287 Eigenvalues --- 0.02469 0.02497 0.02545 0.03113 0.04484 Eigenvalues --- 0.04701 0.04895 0.05198 0.05426 0.05579 Eigenvalues --- 0.05643 0.05930 0.06142 0.06342 0.06747 Eigenvalues --- 0.06989 0.08409 0.08581 0.09676 0.12778 Eigenvalues --- 0.15586 0.15671 0.15927 0.15943 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16028 0.16050 0.16368 0.16992 0.18331 Eigenvalues --- 0.19007 0.19544 0.21313 0.22040 0.22419 Eigenvalues --- 0.22493 0.22897 0.23231 0.23532 0.23779 Eigenvalues --- 0.23965 0.24572 0.24673 0.24947 0.24979 Eigenvalues --- 0.25028 0.25118 0.25536 0.25880 0.26824 Eigenvalues --- 0.27916 0.28449 0.29424 0.30103 0.30991 Eigenvalues --- 0.31850 0.33397 0.34286 0.34480 0.34528 Eigenvalues --- 0.34583 0.34674 0.34785 0.34946 0.35322 Eigenvalues --- 0.35419 0.35452 0.35483 0.35492 0.35544 Eigenvalues --- 0.35682 0.35873 0.35972 0.36088 0.36455 Eigenvalues --- 0.39780 0.40359 0.41062 0.41729 0.42464 Eigenvalues --- 0.43099 0.43736 0.45508 0.46579 0.46712 Eigenvalues --- 0.46885 0.47041 0.47155 0.47679 0.47877 Eigenvalues --- 0.47942 0.48149 0.50692 0.51368 0.52402 Eigenvalues --- 0.53756 0.54259 0.54503 0.57026 0.60397 Eigenvalues --- 0.64735 0.67563 1.26370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.71840787D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50260 -0.63474 0.13214 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061267 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00001 0.00000 -0.00003 -0.00003 3.27786 R2 3.23712 -0.00000 -0.00001 -0.00001 -0.00002 3.23710 R3 2.55604 0.00000 -0.00001 0.00000 -0.00001 2.55604 R4 2.53821 -0.00001 0.00001 -0.00001 -0.00000 2.53821 R5 2.65064 0.00000 0.00001 0.00001 0.00002 2.65065 R6 1.84701 -0.00000 0.00002 0.00001 0.00003 1.84704 R7 2.54842 -0.00001 0.00001 -0.00000 0.00001 2.54843 R8 2.54065 0.00001 -0.00001 0.00001 0.00000 2.54065 R9 2.73049 0.00000 -0.00000 0.00000 0.00000 2.73049 R10 2.49600 0.00000 -0.00000 0.00001 0.00000 2.49600 R11 2.56474 -0.00000 0.00000 -0.00001 -0.00000 2.56474 R12 2.49743 -0.00001 0.00000 -0.00000 0.00000 2.49744 R13 2.46496 0.00002 -0.00001 0.00002 0.00002 2.46498 R14 2.60319 -0.00000 0.00001 -0.00000 0.00001 2.60320 R15 2.19680 0.00000 -0.00000 0.00000 0.00000 2.19680 R16 2.04452 -0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04311 -0.00000 0.00000 -0.00001 -0.00000 2.04310 R18 2.93346 0.00000 -0.00002 0.00001 -0.00001 2.93345 R19 2.06205 -0.00000 0.00001 -0.00001 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00001 -0.00000 2.06242 R21 2.95532 -0.00000 0.00001 0.00002 0.00003 2.95535 R22 2.87911 0.00001 -0.00003 0.00003 0.00000 2.87912 R23 2.89677 0.00001 -0.00002 0.00002 0.00000 2.89677 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06636 0.00000 0.00001 -0.00000 0.00000 2.06637 R26 2.06453 0.00000 -0.00000 0.00001 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00001 0.00001 2.59102 R30 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R31 2.77554 0.00000 -0.00000 0.00001 0.00001 2.77555 R32 2.69986 -0.00000 0.00000 -0.00001 -0.00001 2.69985 R33 2.65016 0.00001 -0.00000 0.00002 0.00002 2.65018 R34 2.64908 0.00001 -0.00000 0.00001 0.00001 2.64909 R35 2.61652 -0.00001 -0.00000 -0.00001 -0.00001 2.61651 R36 2.05039 -0.00000 -0.00000 -0.00000 -0.00001 2.05038 R37 2.64948 0.00001 -0.00001 0.00001 0.00001 2.64949 R38 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R39 2.64762 0.00000 -0.00000 0.00000 -0.00000 2.64762 R40 2.61841 -0.00000 -0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04892 -0.00000 -0.00000 -0.00001 -0.00001 2.04891 R43 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R44 2.63810 0.00000 -0.00000 0.00001 0.00000 2.63810 R45 2.61919 0.00001 -0.00000 0.00001 0.00001 2.61920 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 -0.00000 0.00000 -0.00000 2.61860 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61731 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0.00001 -0.00007 D98 -3.13298 0.00000 0.00001 0.00002 0.00003 -3.13295 D99 3.13774 0.00000 0.00001 0.00001 0.00002 3.13776 D100 0.00484 0.00000 0.00002 0.00002 0.00004 0.00487 D101 -3.12686 -0.00000 0.00001 0.00001 0.00002 -3.12684 D102 0.01510 -0.00000 0.00001 0.00000 0.00002 0.01511 D103 0.00040 0.00000 -0.00001 0.00000 -0.00000 0.00040 D104 -3.14082 0.00000 -0.00000 -0.00000 -0.00001 -3.14083 D105 -0.01154 -0.00000 -0.00002 -0.00002 -0.00004 -0.01158 D106 3.12708 0.00000 -0.00001 -0.00001 -0.00002 3.12706 D107 -3.13845 -0.00000 0.00000 -0.00002 -0.00001 -3.13847 D108 0.00017 -0.00000 0.00001 -0.00001 0.00000 0.00017 D109 3.14067 -0.00000 0.00000 0.00001 0.00001 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00001 -0.00000 -0.00070 D111 -0.00129 0.00000 -0.00000 0.00001 0.00001 -0.00128 D112 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00065 -0.00000 0.00000 -0.00001 -0.00001 0.00064 D115 0.00040 -0.00000 0.00000 0.00001 0.00001 0.00041 D116 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D117 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D118 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00076 0.00000 0.00000 0.00001 0.00001 0.00077 D121 3.13821 0.00000 0.00000 0.00002 0.00002 3.13823 D122 -0.00046 0.00000 -0.00001 0.00001 0.00000 -0.00046 D123 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00398 D124 3.14053 -0.00000 -0.00001 0.00000 -0.00001 3.14052 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003680 0.000006 NO RMS Displacement 0.000613 0.000004 NO Predicted change in Energy=-1.344951D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964434 7.977112 6.695864 2 9 0 -1.993733 10.815422 2.800135 3 9 0 2.388198 9.358920 -0.035074 4 8 0 1.081018 8.426139 4.480696 5 7 0 1.111371 11.204877 5.090173 6 7 0 2.123554 10.932136 5.938551 7 7 0 2.688945 12.625730 4.551846 8 7 0 -0.489876 7.380667 6.490472 9 7 0 3.765662 4.211766 11.969804 10 6 0 3.042618 11.808931 5.576418 11 6 0 1.465427 12.211589 4.272411 12 6 0 -0.110389 10.433914 5.116570 13 6 0 -0.055126 9.193633 4.184729 14 6 0 -1.352960 8.343010 4.379292 15 6 0 -1.366397 7.119186 3.456322 16 6 0 -1.476200 7.894334 5.808714 17 6 0 -2.183909 7.277618 8.050805 18 6 0 -0.864750 7.031673 7.769272 19 6 0 2.980391 4.691802 11.259651 20 6 0 0.122771 6.436811 8.679319 21 6 0 -0.115168 6.360412 10.059288 22 6 0 0.815696 5.786639 10.908633 23 6 0 2.015063 5.281527 10.386982 24 6 0 2.268264 5.358975 9.011171 25 6 0 1.327605 5.932113 8.170589 26 6 0 0.069621 9.646420 2.735361 27 6 0 1.186074 9.288819 1.979032 28 6 0 1.300937 9.719096 0.666508 29 6 0 0.337462 10.505014 0.054767 30 6 0 -0.781067 10.868728 0.796983 31 6 0 -0.894057 10.438521 2.108634 32 1 0 4.000740 11.863990 6.075929 33 1 0 0.809201 12.608710 3.510456 34 1 0 0.896706 7.978554 5.329830 35 1 0 -2.211446 8.977604 4.142695 36 1 0 -2.733842 7.070438 8.957685 37 1 0 -1.028789 6.767522 10.479787 38 1 0 0.624172 5.734531 11.974932 39 1 0 3.196333 4.967796 8.608231 40 1 0 1.518153 5.985740 7.104576 41 1 0 1.958714 8.674513 2.424239 42 1 0 0.461206 10.822534 -0.974428 43 1 0 -1.567616 11.481724 0.370937 44 1 0 -0.941929 11.084050 4.839869 45 1 0 -0.250897 10.109675 6.149162 46 1 0 -0.485825 6.498694 3.638402 47 1 0 -2.261144 6.517780 3.635729 48 1 0 -1.365706 7.427620 2.408010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916805 0.000000 3 F 8.710085 5.418590 0.000000 4 O 4.634034 4.241114 4.792805 0.000000 5 N 5.441406 3.877837 5.595176 2.844955 0.000000 6 N 5.932394 5.178352 6.182979 3.080948 1.348572 7 N 7.626739 5.317253 5.639355 4.497449 2.190287 8 N 2.553697 5.260962 7.401321 2.756795 4.376005 9 N 9.342723 12.683128 13.134218 9.003055 10.162588 10 C 7.212535 5.836064 6.157894 4.061005 2.081113 11 C 6.589961 4.010321 5.248204 3.810615 1.344455 12 C 4.083579 3.009719 5.825631 2.419699 1.444914 13 C 4.031104 2.881926 4.878922 1.402664 2.495125 14 C 2.845564 3.002857 5.874943 2.437507 3.842989 15 C 3.712734 3.806086 5.594929 2.957585 5.049918 16 C 1.734568 4.225180 7.157405 2.930156 4.262807 17 C 1.713002 6.334174 9.519318 4.972376 5.920099 18 C 2.540616 6.346943 8.769581 4.067588 5.338376 19 C 8.183053 11.567370 12.235337 7.969135 9.163833 20 C 3.979630 7.629982 9.466336 4.743848 6.049277 21 C 4.695174 8.721894 10.823772 6.067848 7.047364 22 C 6.069182 9.946321 11.618893 6.953829 7.956080 23 C 6.759136 10.210519 11.197483 6.756126 7.997433 24 C 6.292568 9.301312 9.891840 5.598415 7.133527 25 C 4.977794 7.982467 8.955488 4.460525 6.110463 26 C 5.260956 2.372381 3.624053 2.357585 3.009846 27 C 6.418395 3.621588 2.346623 2.648316 3.654594 28 C 7.588216 4.075431 1.343161 4.033377 4.670363 29 C 7.835622 3.614951 2.350982 4.946053 5.142378 30 C 6.922812 2.342224 3.607780 4.796180 4.703807 31 C 5.602470 1.352596 4.066229 3.684736 3.674047 32 H 8.000361 6.911152 6.798530 4.784178 3.123235 33 H 6.770438 3.402481 5.062128 4.302226 2.134844 34 H 4.095662 4.775125 5.736911 0.977411 3.242326 35 H 2.843703 2.286360 6.225422 3.355395 4.110909 36 H 2.447665 7.244866 10.599158 6.036100 6.843749 37 H 4.419039 8.734625 11.355767 6.572016 7.301941 38 H 6.765783 10.809523 12.668394 7.976028 8.806926 39 H 7.118158 9.739892 9.728400 5.785433 7.458216 40 H 4.922011 7.361208 7.944175 3.609900 5.609161 41 H 6.555192 4.510724 2.588646 2.249679 3.771994 42 H 8.869319 4.502677 2.595737 5.990430 6.111325 43 H 7.364653 2.554709 4.507727 5.765586 5.433673 44 H 4.145878 2.310620 6.150681 3.359436 2.072026 45 H 3.494280 3.840773 6.765591 2.718835 2.043697 46 H 4.204438 4.648722 5.471318 2.622881 5.177532 47 H 3.462469 4.386280 6.569874 3.940285 5.954674 48 H 4.609074 3.467763 4.877537 3.358501 5.253340 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443823 6.432251 0.000000 9 N 9.178012 11.268549 7.627229 0.000000 10 C 1.320829 1.357200 5.737903 9.955656 0.000000 11 C 2.201398 1.321586 5.663993 11.337465 2.085689 12 C 2.431949 3.599894 3.369561 10.035224 3.470387 13 C 3.293164 4.409533 2.965183 10.001241 4.286327 14 C 4.606626 5.891388 2.475500 10.044070 5.724231 15 C 5.734091 6.925893 3.169026 10.357147 6.777015 16 C 4.712041 6.427616 1.304409 8.888052 5.983122 17 C 6.030867 8.036772 2.305430 7.755992 7.346562 18 C 5.243578 7.367092 1.377554 6.858357 6.549681 19 C 8.245607 10.393594 6.482115 1.162499 9.108047 20 C 5.632308 7.869180 2.461148 5.389692 6.856616 21 C 6.549275 8.800521 3.730653 4.829865 7.730077 22 C 7.272438 9.523180 4.874996 3.508363 8.346239 23 C 7.192336 9.404267 5.085656 2.591199 8.173396 24 C 6.365694 8.536291 4.248352 3.508817 7.348407 25 C 5.533151 7.730009 2.867811 4.830916 6.648908 26 C 4.016482 4.363113 4.421260 11.334510 4.646157 27 C 4.388297 4.473585 5.177156 11.499837 4.768533 28 C 5.471983 5.046874 6.526394 12.812886 5.613206 29 C 6.163722 5.500057 7.201690 13.904159 6.285435 30 C 5.905638 5.406203 6.683351 13.777511 6.192540 31 C 4.900805 4.857064 5.358577 12.558986 5.422265 32 H 2.100250 2.150321 6.359062 9.661758 1.081915 33 H 3.230181 2.149004 6.156340 12.280468 3.145791 34 H 3.255663 5.041193 1.904513 8.155296 4.397447 35 H 5.083062 6.122912 3.320553 10.940872 6.138173 36 H 6.900882 8.926326 3.349442 7.712874 8.200840 37 H 6.921279 9.125822 4.071978 5.633720 8.126204 38 H 8.105624 10.337026 5.833538 3.491103 9.148125 39 H 6.622039 8.680763 4.888250 3.492261 7.484427 40 H 5.117905 7.209483 2.520937 5.645239 6.210379 41 H 4.180242 4.546654 4.919745 10.691070 4.575550 42 H 7.110885 6.225274 8.275007 14.905530 7.109870 43 H 6.702619 6.075118 7.445060 14.691149 6.961204 44 H 3.259964 3.955120 4.079692 10.964747 4.116379 45 H 2.521669 4.186241 2.760632 9.208580 3.750033 46 H 5.635153 6.960899 2.985331 9.628990 6.663666 47 H 6.634388 7.915156 3.468648 10.540251 7.739021 48 H 6.076288 6.932284 4.175618 11.318152 6.976247 11 12 13 14 15 11 C 0.000000 12 C 2.521097 0.000000 13 C 3.380507 1.552314 0.000000 14 C 4.787550 2.541543 1.563902 0.000000 15 C 5.883689 3.914256 2.559949 1.532906 0.000000 16 C 5.445373 2.965463 2.518920 1.503245 2.479246 17 C 7.206801 4.782408 4.811380 3.912230 4.669336 18 C 6.670029 4.379627 4.263626 3.667412 4.342907 19 C 10.376118 8.958918 8.918260 8.913393 9.256279 20 C 7.387261 5.359513 5.275704 4.929666 5.473842 21 C 8.379887 6.404991 6.522361 6.142082 6.763170 22 C 9.259675 7.483502 7.587940 7.339645 7.878715 23 C 9.258285 7.670847 7.619594 7.537148 7.927504 24 C 8.370108 6.825021 6.587662 6.593332 6.867710 25 C 7.392334 5.626817 5.332592 5.231805 5.557976 26 C 3.300135 2.514499 1.523563 2.534783 2.994803 27 C 3.725616 3.582765 2.532733 3.619737 3.661257 28 C 4.386583 4.722907 3.806953 4.766712 4.653736 29 C 4.687560 5.082074 4.350911 5.121846 5.092891 30 C 4.350702 4.392915 3.848344 4.420323 4.633979 31 C 3.659627 3.108349 2.561976 3.123723 3.613496 32 H 3.130704 4.457226 5.211285 6.628573 7.627690 33 H 1.081163 2.855693 3.586705 4.860659 5.905169 34 H 4.400019 2.662426 1.921889 2.469280 3.061074 35 H 4.898457 2.735638 2.167522 1.093475 2.153818 36 H 8.125090 5.740178 5.870655 4.948530 5.668975 37 H 8.624993 6.561249 6.816289 6.308985 7.040363 38 H 10.098951 8.346311 8.550678 8.270850 8.856994 39 H 8.617883 7.280423 6.927991 7.069092 7.210350 40 H 6.839966 5.137175 4.614249 4.607297 4.786971 41 H 4.021191 3.824307 2.724768 3.859963 3.813214 42 H 5.519715 6.130090 5.434778 6.172646 6.056935 43 H 4.995353 5.073702 4.697659 5.095539 5.347133 44 H 2.718220 1.091192 2.188447 2.809693 4.220725 45 H 3.299395 1.091385 2.176340 2.732780 4.175973 46 H 6.070134 4.220414 2.783285 2.168489 1.092506 47 H 6.834629 4.706883 3.511140 2.170057 1.092908 48 H 5.863247 4.236735 2.827216 2.173489 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430671 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.734994 6.607052 5.695862 0.000000 20 C 3.594643 2.534316 1.468756 4.227193 0.000000 21 C 4.719397 3.025717 2.501328 3.715860 1.402414 22 C 5.975311 4.403162 3.772214 2.451079 2.423368 23 C 6.322675 5.203218 4.267170 1.428700 2.798493 24 C 5.541190 4.942200 3.762447 2.451103 2.423839 25 C 4.158136 3.762375 2.485258 3.716500 1.401839 26 C 3.860682 6.240478 5.748931 10.280289 6.755372 27 C 4.868137 7.229671 6.544269 10.511042 7.359239 28 C 6.122461 8.522488 7.896942 11.845207 8.738799 29 C 6.573654 8.983875 8.545349 12.896818 9.538305 30 C 5.869214 8.214741 7.958819 12.718899 9.087906 31 C 4.527954 6.853059 6.606837 11.479426 7.760253 32 H 6.769523 7.948888 7.063405 8.907994 7.160346 33 H 5.721047 7.615380 7.214081 11.288999 8.079645 34 H 2.422211 4.169557 3.154391 7.092761 3.767629 35 H 2.118887 4.261929 4.330392 9.796649 5.699575 36 H 3.489482 1.080639 2.215250 6.603742 2.939252 37 H 4.825848 2.737600 2.728292 4.581520 2.162671 38 H 6.862839 5.066085 4.646186 2.674075 3.406709 39 H 6.183404 5.881582 4.632044 2.674477 3.407322 40 H 3.779966 4.033555 2.685893 4.590976 2.151830 41 H 4.884874 7.125370 6.264204 9.745271 6.892317 42 H 7.637991 10.050766 9.621906 13.914196 10.608673 43 H 6.515148 8.776941 8.662121 13.614386 9.865991 44 H 3.376151 5.132402 5.000912 9.872134 6.121421 45 H 2.554410 3.920884 3.532091 8.118600 4.475629 46 H 2.763858 4.791609 4.182312 8.565217 5.077900 47 H 2.689405 4.480649 4.393196 9.430380 5.579194 48 H 3.434359 5.703779 5.399153 10.233514 6.521241 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410241 1.402049 0.000000 24 C 2.789654 2.427594 1.401059 0.000000 25 C 2.414999 2.789283 2.410033 1.385606 0.000000 26 C 8.029440 9.069560 9.021328 7.912143 6.702261 27 C 8.692487 9.598969 9.350895 8.128086 7.044351 28 C 10.075238 10.981840 10.709324 9.464660 8.405545 29 C 10.838498 11.844753 11.698454 10.508420 9.367944 30 C 10.322724 11.429031 11.445665 10.350299 9.120676 31 C 8.969423 10.099666 10.177849 9.134937 7.873423 32 H 7.943376 8.392481 8.115228 7.343864 6.835233 33 H 9.098510 10.063484 10.120688 9.216582 8.158586 34 H 5.100005 5.994506 5.839475 4.721826 3.527536 35 H 6.800747 8.069930 8.397350 7.540845 6.166347 36 H 2.928330 4.248947 5.272114 5.287062 4.290764 37 H 1.085017 2.132642 3.388485 3.874454 3.403366 38 H 2.146635 1.084614 2.159021 3.409978 3.873871 39 H 3.874401 3.410248 2.158190 1.084755 2.147925 40 H 3.396828 3.873492 3.393674 2.142570 1.084236 41 H 8.243181 9.035002 8.655681 7.380805 6.398406 42 H 11.915772 12.910966 12.735732 11.525108 10.406642 43 H 11.054483 12.212994 12.312563 11.263023 10.000753 44 H 7.087921 8.245102 8.554738 7.776991 6.541172 45 H 5.418900 6.517578 6.812100 6.091503 4.902026 46 H 6.433062 7.420057 7.299265 6.144153 4.914292 47 H 6.774370 7.930741 8.086636 7.124166 5.812666 48 H 7.825908 8.928154 8.927447 7.815802 6.534354 26 27 28 29 30 26 C 0.000000 27 C 1.395128 0.000000 28 C 2.408645 1.386020 0.000000 29 C 2.827456 2.429418 1.385704 0.000000 30 C 2.444384 2.786216 2.381894 1.390784 0.000000 31 C 1.396025 2.380244 2.723104 2.395711 1.385017 32 H 5.615221 5.598072 6.414931 7.177799 7.191904 33 H 3.150065 3.675455 4.084080 4.073065 3.594360 34 H 3.193292 3.609484 4.993942 5.875546 5.631583 35 H 2.762457 4.039980 4.997051 5.053817 4.100746 36 H 7.294683 8.305934 9.593667 10.024528 9.210721 37 H 8.334908 9.139223 10.509037 11.158698 10.518458 38 H 10.048884 10.623874 12.008964 12.842509 12.380679 39 H 8.133662 8.164475 9.446605 10.582801 10.566755 40 H 5.881230 6.106701 7.445391 8.456812 8.301549 41 H 2.147108 1.082845 2.147893 3.404936 3.868972 42 H 3.911408 3.405972 2.148347 1.084147 2.164087 43 H 3.411654 3.870093 3.379765 2.164081 1.084407 44 H 2.742073 3.991947 4.930566 4.986915 4.051810 45 H 3.459967 4.486499 5.711412 6.135479 5.431672 46 H 3.321473 3.651514 4.732406 5.437908 5.220922 47 H 4.003938 4.722988 5.634990 5.956012 5.401838 48 H 2.662780 3.187423 3.923605 4.231889 3.844273 31 32 33 34 35 31 C 0.000000 32 H 6.459909 0.000000 33 H 3.094497 4.161992 0.000000 34 H 4.431069 5.028748 4.975552 0.000000 35 H 2.829699 7.117575 4.765392 3.473903 0.000000 36 H 7.851006 8.754270 8.538027 5.212186 5.205219 37 H 9.141695 8.406195 9.277352 5.629937 6.814828 38 H 11.035233 9.152580 10.905774 7.019066 8.938803 39 H 9.428939 7.390340 9.490483 5.010076 8.078592 40 H 7.113751 6.463371 7.568622 2.739932 5.624402 41 H 3.368922 5.260938 4.240183 3.170912 4.520530 42 H 3.389613 7.957415 4.840011 6.929758 6.060675 43 H 2.135778 7.981205 4.095843 6.552534 4.572887 44 H 2.806892 5.154234 2.675515 3.642080 2.556333 45 H 4.104590 4.599935 3.785730 2.555381 3.025103 46 H 4.246067 7.406565 6.247060 2.638618 3.062201 47 H 4.424156 8.587649 6.822179 3.869865 2.512015 48 H 3.062287 7.869799 5.726193 3.736183 2.475249 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.707938 2.456585 0.000000 39 H 6.301602 4.959173 4.305643 0.000000 40 H 4.763406 4.300017 4.958091 2.472544 0.000000 41 H 8.202381 8.800775 10.081678 7.315273 5.415639 42 H 11.087534 12.241824 13.914031 11.557951 9.475337 43 H 9.723774 11.167045 13.133425 11.531673 9.223324 44 H 6.022993 7.102721 9.054234 8.290617 6.097021 45 H 4.825948 5.525343 7.338067 6.661031 4.587940 46 H 5.803037 6.868161 8.444748 6.371902 4.036511 47 H 5.371414 6.958606 8.858941 7.544023 5.157427 48 H 6.700568 8.105728 9.917266 8.081193 5.696788 41 42 43 44 45 41 H 0.000000 42 H 4.290392 0.000000 43 H 4.952927 2.522034 0.000000 44 H 4.478266 5.986921 4.530009 0.000000 45 H 4.562578 7.194497 6.083104 1.772338 0.000000 46 H 3.490581 6.393016 6.056170 4.762042 4.404349 47 H 4.891463 6.869908 5.981688 4.903172 4.822877 48 H 3.550602 5.128736 4.541607 4.411689 4.736289 46 47 48 46 H 0.000000 47 H 1.775423 0.000000 48 H 1.775094 1.771133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303075 0.0724257 0.0656512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9584338659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000411 -0.000132 0.000241 Rot= 1.000000 0.000007 -0.000008 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3137 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3140 760. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180589 A.U. after 6 cycles NFock= 6 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 0.000008128 -0.000000943 -0.000002121 2 9 -0.000006120 0.000003108 0.000001469 3 9 -0.000007601 0.000002624 0.000004864 4 8 -0.000009779 0.000001324 0.000008675 5 7 0.000008206 -0.000014153 0.000010026 6 7 -0.000004385 -0.000010914 -0.000006757 7 7 -0.000002403 -0.000008115 -0.000002714 8 7 0.000011919 -0.000005978 0.000007381 9 7 0.000000390 -0.000003565 -0.000001233 10 6 -0.000005675 0.000013411 0.000001066 11 6 0.000005313 0.000012494 -0.000003377 12 6 0.000000152 0.000017544 0.000007600 13 6 0.000002686 -0.000018131 0.000008384 14 6 0.000012570 0.000010604 0.000002040 15 6 -0.000008983 -0.000001503 -0.000001987 16 6 -0.000023365 -0.000000021 -0.000000205 17 6 0.000000797 -0.000003271 0.000007372 18 6 -0.000002133 0.000004350 -0.000009333 19 6 -0.000004195 0.000001951 -0.000001420 20 6 0.000000366 -0.000000064 -0.000004273 21 6 0.000002081 -0.000003824 0.000007139 22 6 -0.000009554 0.000003627 -0.000000615 23 6 0.000008647 -0.000005920 -0.000003632 24 6 -0.000002303 -0.000000675 0.000000087 25 6 -0.000000058 0.000000418 -0.000002015 26 6 0.000005408 0.000002068 -0.000006710 27 6 -0.000003709 -0.000001328 0.000003111 28 6 0.000009086 -0.000000785 -0.000012937 29 6 -0.000000193 0.000000656 0.000003470 30 6 -0.000002149 0.000001019 0.000005090 31 6 0.000005118 -0.000000207 -0.000008649 32 1 -0.000000326 -0.000002825 0.000000949 33 1 0.000003404 -0.000001440 -0.000000966 34 1 0.000002632 0.000006914 -0.000013398 35 1 0.000002206 0.000003361 -0.000000300 36 1 -0.000003055 0.000001785 -0.000000912 37 1 0.000000361 -0.000000824 -0.000000071 38 1 -0.000000114 -0.000001423 0.000000117 39 1 0.000000347 -0.000001491 -0.000002075 40 1 0.000001068 -0.000001444 0.000000247 41 1 -0.000000992 0.000000763 0.000002180 42 1 0.000000457 0.000001126 0.000000026 43 1 0.000000103 0.000001531 0.000000663 44 1 0.000001950 -0.000001132 0.000004654 45 1 0.000000339 -0.000001689 -0.000000601 46 1 0.000001907 0.000000499 0.000001028 47 1 0.000001560 0.000001404 0.000000190 48 1 -0.000000110 -0.000000916 -0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023365 RMS 0.000005729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015252 RMS 0.000002955 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.60D-08 DEPred=-1.34D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.07D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00147 0.00284 0.00331 0.00383 0.00748 Eigenvalues --- 0.00878 0.00960 0.01314 0.01595 0.01638 Eigenvalues --- 0.01803 0.01884 0.02049 0.02075 0.02078 Eigenvalues --- 0.02138 0.02148 0.02182 0.02182 0.02186 Eigenvalues --- 0.02193 0.02210 0.02216 0.02218 0.02236 Eigenvalues --- 0.02245 0.02261 0.02268 0.02277 0.02427 Eigenvalues --- 0.02484 0.02486 0.02628 0.03112 0.04518 Eigenvalues --- 0.04685 0.04936 0.05193 0.05457 0.05562 Eigenvalues --- 0.05640 0.05932 0.06277 0.06553 0.06994 Eigenvalues --- 0.07250 0.08427 0.08566 0.09663 0.12768 Eigenvalues --- 0.15531 0.15640 0.15768 0.15946 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16026 0.16064 0.16207 0.16865 0.18405 Eigenvalues --- 0.19142 0.19617 0.20796 0.22031 0.22354 Eigenvalues --- 0.22785 0.22869 0.23053 0.23467 0.23750 Eigenvalues --- 0.23970 0.24638 0.24883 0.24971 0.25018 Eigenvalues --- 0.25039 0.25080 0.25826 0.25923 0.27031 Eigenvalues --- 0.27815 0.29067 0.29459 0.29954 0.30875 Eigenvalues --- 0.32106 0.33431 0.34288 0.34478 0.34529 Eigenvalues --- 0.34591 0.34688 0.34804 0.34984 0.35324 Eigenvalues --- 0.35419 0.35452 0.35484 0.35486 0.35516 Eigenvalues --- 0.35668 0.35858 0.35967 0.36175 0.36493 Eigenvalues --- 0.40122 0.40430 0.41061 0.41744 0.42463 Eigenvalues --- 0.43115 0.43753 0.45513 0.46633 0.46652 Eigenvalues --- 0.46895 0.47047 0.47412 0.47682 0.47754 Eigenvalues --- 0.47995 0.48139 0.50456 0.51591 0.52406 Eigenvalues --- 0.53830 0.54435 0.56678 0.57205 0.60408 Eigenvalues --- 0.65307 0.67833 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.09237754D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49403 -0.50120 0.00717 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038109 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00001 -0.00002 -0.00001 -0.00003 3.27783 R2 3.23710 -0.00000 -0.00001 -0.00000 -0.00001 3.23709 R3 2.55604 0.00001 -0.00000 0.00001 0.00000 2.55604 R4 2.53821 -0.00001 -0.00000 -0.00001 -0.00001 2.53819 R5 2.65065 -0.00001 0.00001 -0.00002 -0.00001 2.65064 R6 1.84704 -0.00002 0.00001 -0.00002 -0.00000 1.84704 R7 2.54843 -0.00001 0.00000 -0.00001 -0.00001 2.54842 R8 2.54065 0.00001 0.00000 0.00001 0.00001 2.54066 R9 2.73049 -0.00001 0.00000 -0.00002 -0.00002 2.73048 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56474 -0.00000 -0.00000 -0.00000 -0.00001 2.56473 R12 2.49744 -0.00001 0.00000 -0.00001 -0.00001 2.49743 R13 2.46498 0.00001 0.00001 0.00001 0.00002 2.46499 R14 2.60320 -0.00000 0.00000 -0.00001 -0.00000 2.60320 R15 2.19680 0.00000 0.00000 -0.00000 -0.00000 2.19680 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93345 0.00001 -0.00000 0.00002 0.00002 2.93347 R19 2.06205 -0.00000 0.00000 -0.00001 -0.00001 2.06205 R20 2.06242 -0.00000 -0.00000 0.00000 0.00000 2.06242 R21 2.95535 -0.00001 0.00001 -0.00003 -0.00001 2.95533 R22 2.87912 0.00001 0.00000 0.00003 0.00003 2.87915 R23 2.89677 0.00000 0.00000 0.00001 0.00001 2.89678 R24 2.84072 0.00000 0.00000 0.00001 0.00001 2.84073 R25 2.06637 -0.00000 0.00000 -0.00000 0.00000 2.06637 R26 2.06454 0.00000 0.00000 0.00000 0.00001 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 -0.00000 0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69985 -0.00000 -0.00000 -0.00000 -0.00001 2.69985 R33 2.65018 0.00001 0.00001 0.00000 0.00001 2.65019 R34 2.64909 0.00000 0.00000 -0.00001 -0.00000 2.64909 R35 2.61651 -0.00001 -0.00001 -0.00001 -0.00001 2.61650 R36 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R37 2.64949 0.00001 0.00000 0.00001 0.00001 2.64950 R38 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64762 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R43 2.63641 -0.00000 -0.00000 -0.00000 -0.00001 2.63640 R44 2.63810 0.00000 0.00000 0.00001 0.00001 2.63812 R45 2.61920 0.00001 0.00000 0.00001 0.00001 2.61921 R46 2.04628 0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 -0.00000 -0.00000 -0.00000 2.61860 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61730 -0.00000 -0.00000 -0.00001 -0.00001 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56492 0.00000 0.00000 0.00001 0.00001 1.56493 A2 1.85577 -0.00000 -0.00001 -0.00000 -0.00001 1.85576 A3 1.91392 0.00000 -0.00001 0.00001 0.00001 1.91392 A4 2.11208 -0.00000 0.00000 -0.00001 -0.00001 2.11207 A5 2.25663 -0.00000 0.00001 -0.00001 0.00000 2.25663 A6 1.78802 -0.00000 0.00001 -0.00002 -0.00001 1.78802 A7 1.78470 -0.00000 0.00000 -0.00000 0.00000 1.78470 A8 1.95971 -0.00000 0.00001 -0.00001 -0.00000 1.95971 A9 2.00993 0.00000 -0.00001 0.00001 0.00001 2.00994 A10 2.12164 -0.00000 0.00000 -0.00002 -0.00001 2.12163 A11 2.15159 0.00000 0.00000 0.00000 0.00001 2.15159 A12 1.92820 -0.00000 0.00000 -0.00001 -0.00001 1.92819 A13 2.14583 0.00000 -0.00000 0.00001 0.00001 2.14584 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96627 -0.00001 0.00000 -0.00003 -0.00003 1.96624 A16 1.89845 0.00000 0.00003 0.00001 0.00003 1.89848 A17 1.85945 0.00000 -0.00001 0.00000 -0.00001 1.85944 A18 1.92938 0.00000 0.00000 0.00002 0.00002 1.92940 A19 1.91258 0.00000 -0.00001 0.00001 -0.00001 1.91257 A20 1.89528 -0.00000 -0.00001 0.00000 -0.00001 1.89527 A21 1.91703 -0.00000 -0.00001 -0.00001 -0.00002 1.91701 A22 1.92658 0.00000 0.00001 0.00000 0.00002 1.92660 A23 1.87237 -0.00000 0.00001 -0.00003 -0.00001 1.87235 A24 1.90747 0.00000 -0.00000 0.00001 0.00001 1.90748 A25 1.91402 0.00000 -0.00001 0.00002 0.00001 1.91403 A26 1.92617 -0.00000 -0.00001 0.00001 -0.00000 1.92617 A27 1.94616 0.00000 -0.00000 0.00001 0.00001 1.94617 A28 1.92695 0.00001 -0.00001 0.00004 0.00004 1.92699 A29 1.88489 -0.00000 -0.00000 -0.00003 -0.00003 1.88486 A30 1.91084 -0.00001 0.00000 -0.00003 -0.00003 1.91081 A31 1.90305 0.00000 0.00001 0.00000 0.00001 1.90306 A32 1.89083 0.00000 -0.00000 -0.00000 -0.00000 1.89083 A33 1.92412 -0.00000 -0.00001 -0.00002 -0.00003 1.92409 A34 1.92588 0.00000 0.00001 0.00001 0.00002 1.92589 A35 1.93079 0.00000 0.00000 0.00002 0.00002 1.93082 A36 1.89650 0.00000 0.00000 -0.00000 -0.00000 1.89650 A37 1.89619 -0.00000 -0.00000 -0.00000 -0.00001 1.89619 A38 1.88948 -0.00000 -0.00000 0.00000 0.00000 1.88948 A39 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98257 A40 2.14413 0.00000 0.00001 0.00000 0.00002 2.14414 A41 2.15620 -0.00000 -0.00001 -0.00000 -0.00001 2.15618 A42 1.92753 -0.00000 0.00001 -0.00001 -0.00000 1.92753 A43 2.10622 -0.00000 -0.00002 -0.00001 -0.00003 2.10619 A44 2.24919 0.00001 0.00001 0.00002 0.00003 2.24922 A45 1.98995 0.00000 -0.00002 0.00001 -0.00000 1.98995 A46 2.08843 -0.00000 0.00000 -0.00001 -0.00000 2.08843 A47 2.20471 -0.00000 0.00001 -0.00001 0.00001 2.20472 A48 2.11493 -0.00000 -0.00000 -0.00000 -0.00001 2.11493 A49 2.09304 0.00000 0.00002 0.00000 0.00002 2.09305 A50 2.07522 0.00000 -0.00001 0.00000 -0.00001 2.07521 A51 2.10844 0.00000 0.00001 0.00000 0.00001 2.10845 A52 2.09875 0.00000 0.00001 -0.00000 0.00001 2.09876 A53 2.07585 -0.00000 -0.00002 0.00000 -0.00002 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A56 2.09385 0.00000 0.00000 -0.00000 -0.00000 2.09385 A57 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A58 2.09499 0.00000 0.00001 0.00001 0.00001 2.09500 A59 2.09444 0.00000 -0.00000 -0.00000 -0.00001 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00001 2.08967 A61 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00001 2.09975 A63 2.10859 -0.00000 0.00001 -0.00000 0.00000 2.10859 A64 2.08293 0.00000 0.00001 0.00001 0.00002 2.08295 A65 2.09163 -0.00000 -0.00002 -0.00001 -0.00002 2.09161 A66 2.10026 -0.00000 0.00000 -0.00002 -0.00002 2.10024 A67 2.14026 0.00001 -0.00000 0.00002 0.00002 2.14028 A68 2.04258 -0.00000 0.00000 -0.00001 -0.00000 2.04258 A69 2.09453 0.00000 -0.00000 0.00001 0.00000 2.09454 A70 2.08693 -0.00000 -0.00001 -0.00001 -0.00002 2.08691 A71 2.10172 0.00000 0.00001 0.00001 0.00002 2.10173 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 A74 2.13709 -0.00000 -0.00000 -0.00001 -0.00001 2.13708 A75 2.06226 0.00000 0.00000 0.00000 0.00001 2.06226 A76 2.10115 -0.00000 -0.00000 -0.00000 -0.00001 2.10114 A77 2.11978 -0.00000 -0.00000 0.00000 -0.00000 2.11978 A78 2.08263 0.00000 -0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 -0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08267 0.00000 -0.00001 0.00001 0.00001 2.08268 A82 2.05322 -0.00000 0.00001 -0.00001 -0.00001 2.05322 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14728 A84 3.14147 0.00000 0.00001 0.00001 0.00002 3.14149 A85 3.14185 0.00000 -0.00006 0.00007 0.00001 3.14187 D1 0.00088 -0.00000 -0.00000 0.00001 0.00001 0.00089 D2 3.11761 -0.00000 -0.00001 -0.00003 -0.00005 3.11757 D3 0.00666 0.00000 -0.00002 -0.00001 -0.00002 0.00664 D4 -3.11309 -0.00000 -0.00003 -0.00001 -0.00003 -3.11312 D5 1.28125 -0.00000 -0.00008 -0.00001 -0.00009 1.28116 D6 -0.82324 -0.00000 -0.00008 -0.00002 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-0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13295 0.00000 0.00001 0.00000 0.00001 -3.13294 D99 3.13776 0.00000 0.00001 -0.00000 0.00001 3.13776 D100 0.00487 0.00000 0.00002 0.00000 0.00002 0.00489 D101 -3.12684 -0.00000 0.00001 0.00000 0.00001 -3.12683 D102 0.01511 -0.00000 0.00001 -0.00002 -0.00001 0.01510 D103 0.00040 0.00000 -0.00000 0.00002 0.00002 0.00041 D104 -3.14083 0.00000 -0.00000 -0.00000 -0.00001 -3.14084 D105 -0.01158 -0.00000 -0.00002 -0.00001 -0.00003 -0.01161 D106 3.12706 0.00000 -0.00001 -0.00001 -0.00002 3.12704 D107 -3.13847 -0.00000 -0.00001 -0.00003 -0.00003 -3.13850 D108 0.00017 -0.00000 0.00000 -0.00002 -0.00002 0.00015 D109 3.14068 -0.00000 0.00001 -0.00001 -0.00001 3.14068 D110 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D111 -0.00128 0.00000 0.00001 0.00001 0.00002 -0.00126 D112 3.14052 0.00000 0.00000 0.00003 0.00003 3.14055 D113 -3.14097 -0.00000 -0.00000 -0.00000 -0.00001 -3.14098 D114 0.00064 0.00000 -0.00001 0.00001 0.00000 0.00064 D115 0.00041 -0.00000 0.00000 -0.00002 -0.00002 0.00039 D116 -3.14116 -0.00000 0.00000 -0.00001 -0.00001 -3.14117 D117 0.00016 0.00000 -0.00000 0.00001 0.00001 0.00017 D118 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14079 D119 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00001 0.00077 D121 3.13823 0.00000 0.00001 0.00001 0.00002 3.13825 D122 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00045 D123 -0.00398 0.00000 0.00001 0.00001 0.00001 -0.00396 D124 3.14052 0.00000 -0.00000 0.00001 0.00000 3.14053 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002347 0.000006 NO RMS Displacement 0.000381 0.000004 NO Predicted change in Energy=-6.627880D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964569 7.976902 6.695852 2 9 0 -1.993787 10.815489 2.800104 3 9 0 2.388093 9.358814 -0.035098 4 8 0 1.080927 8.426081 4.480647 5 7 0 1.111567 11.204731 5.090159 6 7 0 2.123625 10.932033 5.938690 7 7 0 2.689346 12.625313 4.551731 8 7 0 -0.489936 7.380784 6.490515 9 7 0 3.765838 4.212137 11.969823 10 6 0 3.042790 11.808718 5.576541 11 6 0 1.465842 12.211214 4.272200 12 6 0 -0.110285 10.433933 5.116600 13 6 0 -0.055175 9.193647 4.184740 14 6 0 -1.353064 8.343131 4.379351 15 6 0 -1.366671 7.119329 3.456343 16 6 0 -1.476306 7.894387 5.808757 17 6 0 -2.184018 7.277410 8.050773 18 6 0 -0.864819 7.031630 7.769267 19 6 0 2.980520 4.692105 11.259676 20 6 0 0.122746 6.436831 8.679307 21 6 0 -0.115447 6.359870 10.059207 22 6 0 0.815463 5.786195 10.908557 23 6 0 2.015145 5.281727 10.386994 24 6 0 2.268591 5.359720 9.011261 25 6 0 1.327881 5.932761 8.170668 26 6 0 0.069551 9.646429 2.735351 27 6 0 1.185980 9.288772 1.979017 28 6 0 1.300857 9.719036 0.666484 29 6 0 0.337414 10.504996 0.054754 30 6 0 -0.781103 10.868756 0.796971 31 6 0 -0.894108 10.438559 2.108618 32 1 0 4.000845 11.863787 6.076176 33 1 0 0.809775 12.608211 3.510044 34 1 0 0.896652 7.978578 5.329831 35 1 0 -2.211491 8.977831 4.142820 36 1 0 -2.733985 7.070133 8.957609 37 1 0 -1.029324 6.766451 10.479659 38 1 0 0.623733 5.733650 11.974797 39 1 0 3.196896 4.969038 8.608380 40 1 0 1.518644 5.986782 7.104716 41 1 0 1.958593 8.674450 2.424246 42 1 0 0.461169 10.822511 -0.974442 43 1 0 -1.567629 11.481777 0.370918 44 1 0 -0.941774 11.084156 4.839965 45 1 0 -0.250771 10.109687 6.149194 46 1 0 -0.486089 6.498814 3.638317 47 1 0 -2.261408 6.517941 3.635843 48 1 0 -1.366085 7.427771 2.408032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916996 0.000000 3 F 8.710130 5.418592 0.000000 4 O 4.634105 4.241151 4.792768 0.000000 5 N 5.441692 3.878026 5.595104 2.844880 0.000000 6 N 5.932605 5.178550 6.183131 3.081055 1.348566 7 N 7.627039 5.317461 5.639129 4.497289 2.190283 8 N 2.553689 5.260979 7.401303 2.756779 4.375886 9 N 9.342730 12.683110 13.134101 9.002990 10.162249 10 C 7.212768 5.836284 6.158015 4.061049 2.081103 11 C 6.590298 4.010504 5.247814 3.810360 1.344461 12 C 4.083867 3.009871 5.825613 2.419688 1.444906 13 C 4.031218 2.881979 4.878921 1.402657 2.495101 14 C 2.845567 3.002848 5.874966 2.437510 3.842969 15 C 3.712563 3.805985 5.594972 2.957623 5.049904 16 C 1.734552 4.225235 7.157428 2.930191 4.262845 17 C 1.712997 6.334328 9.519335 4.972435 5.920301 18 C 2.540612 6.347026 8.769569 4.067609 5.338398 19 C 8.183059 11.567364 12.235239 7.969082 9.163527 20 C 3.979626 7.630032 9.466290 4.743836 6.049184 21 C 4.695151 8.722114 10.823880 6.068020 7.047672 22 C 6.069161 9.946492 11.618966 6.953956 7.956254 23 C 6.759146 10.210532 11.197399 6.756084 7.997181 24 C 6.292592 9.301169 9.891595 5.598176 7.132875 25 C 4.977823 7.982323 8.955250 4.460257 6.109828 26 C 5.261061 2.372395 3.624052 2.357581 3.009854 27 C 6.418456 3.621597 2.346624 2.648286 3.654537 28 C 7.588290 4.075441 1.343153 4.033353 4.670334 29 C 7.835722 3.614948 2.350976 4.946032 5.142397 30 C 6.922943 2.342218 3.607778 4.796174 4.703886 31 C 5.602613 1.352598 4.066228 3.684746 3.674145 32 H 8.000554 6.911381 6.798789 4.784293 3.123221 33 H 6.770824 3.402620 5.061394 4.301837 2.134853 34 H 4.095735 4.775167 5.736891 0.977410 3.242175 35 H 2.843758 2.286322 6.225457 3.355380 4.110870 36 H 2.447641 7.245030 10.599176 6.036169 6.844001 37 H 4.419000 8.735013 11.356021 6.572342 7.302634 38 H 6.765748 10.809787 12.668558 7.976246 8.807324 39 H 7.118192 9.739623 9.728001 5.785037 7.457235 40 H 4.922087 7.360928 7.943770 3.609365 5.608132 41 H 6.555205 4.510724 2.588668 2.249615 3.771852 42 H 8.869418 4.502672 2.595729 5.990407 6.111341 43 H 7.364807 2.554701 4.507722 5.765588 5.433791 44 H 4.146208 2.310832 6.150696 3.359433 2.072039 45 H 3.494611 3.840919 6.765566 2.718823 2.043684 46 H 4.204298 4.648595 5.471243 2.622864 5.177452 47 H 3.462175 4.386229 6.569949 3.940292 5.954662 48 H 4.608915 3.467617 4.877670 3.358605 5.253379 6 7 8 9 10 6 N 0.000000 7 N 2.260729 0.000000 8 N 4.443712 6.432091 0.000000 9 N 9.177604 11.268028 7.627237 0.000000 10 C 1.320831 1.357197 5.737778 9.955144 0.000000 11 C 2.201403 1.321582 5.663837 11.337047 2.085683 12 C 2.431931 3.599883 3.369494 10.035025 3.470369 13 C 3.293250 4.409468 2.965146 10.001155 4.286384 14 C 4.606660 5.891339 2.475504 10.044080 5.724254 15 C 5.734189 6.925821 3.169105 10.357305 6.777090 16 C 4.712077 6.427630 1.304419 8.888069 5.983154 17 C 6.030998 8.036979 2.305429 7.756007 7.346706 18 C 5.243562 7.367083 1.377553 6.858367 6.549658 19 C 8.245232 10.393127 6.482125 1.162499 9.107584 20 C 5.632170 7.869030 2.461145 5.389701 6.856456 21 C 6.549562 8.800848 3.730692 4.829864 7.730375 22 C 7.272586 9.523351 4.875026 3.508370 8.346387 23 C 7.192018 9.403887 5.085668 2.591196 8.173012 24 C 6.364933 8.535413 4.248332 3.508816 7.347534 25 C 5.532418 7.729201 2.867777 4.830917 6.648104 26 C 4.016637 4.363062 4.421247 11.334440 4.646289 27 C 4.388450 4.473419 5.177135 11.499743 4.768652 28 C 5.472153 5.046731 6.526384 12.812788 5.613355 29 C 6.163896 5.500012 7.201683 13.904066 6.285609 30 C 5.905822 5.406268 6.683351 13.777441 6.192736 31 C 4.900988 4.857144 5.358579 12.558933 5.422453 32 H 2.100244 2.150321 6.358939 9.661163 1.081914 33 H 3.230185 2.148998 6.156172 12.280074 3.145783 34 H 3.255621 5.040966 1.904514 8.155231 4.397356 35 H 5.083039 6.122870 3.320540 10.940854 6.138154 36 H 6.901051 8.926606 3.349449 7.712929 8.201033 37 H 6.921962 9.126615 4.072052 5.633710 8.126939 38 H 8.106013 10.337489 5.833580 3.491110 9.148550 39 H 6.620911 8.679433 4.888210 3.492262 7.483116 40 H 5.116749 7.208215 2.520888 5.645221 6.209129 41 H 4.180339 4.546374 4.919696 10.690950 4.575596 42 H 7.111059 6.225228 8.275003 14.905431 7.110045 43 H 6.702810 6.075254 7.445068 14.691091 6.961419 44 H 3.259910 3.955158 4.079637 10.964540 4.116344 45 H 2.521571 4.186233 2.760545 9.208364 3.749958 46 H 5.635224 6.960725 2.985452 9.629215 6.663691 47 H 6.634443 7.915100 3.468684 10.540382 7.739066 48 H 6.076469 6.932273 4.175705 11.318339 6.976412 11 12 13 14 15 11 C 0.000000 12 C 2.521095 0.000000 13 C 3.380363 1.552324 0.000000 14 C 4.787460 2.541552 1.563894 0.000000 15 C 5.883540 3.914276 2.559957 1.532912 0.000000 16 C 5.445387 2.965533 2.518952 1.503251 2.479231 17 C 7.207046 4.782611 4.811460 3.912235 4.669243 18 C 6.670049 4.379683 4.263646 3.667418 4.342909 19 C 10.375745 8.958741 8.918186 8.913407 9.256430 20 C 7.387152 5.359478 5.275683 4.929668 5.473894 21 C 8.380224 6.405261 6.522521 6.142132 6.763146 22 C 9.259866 7.483665 7.588047 7.339685 7.878734 23 C 9.257983 7.670706 7.619535 7.537162 7.927634 24 C 8.369354 6.824592 6.587427 6.593309 6.867930 25 C 7.391622 5.626384 5.332340 5.231772 5.558185 26 C 3.299948 2.514528 1.523579 2.534788 2.994794 27 C 3.725276 3.582753 2.532731 3.619748 3.661283 28 C 4.386269 4.722915 3.806964 4.766737 4.653760 29 C 4.687364 5.082104 4.350925 5.121866 5.092883 30 C 4.350652 4.392980 3.848369 4.420335 4.633935 31 C 3.659612 3.108434 2.562010 3.123729 3.613442 32 H 3.130699 4.457203 5.211380 6.628618 7.627820 33 H 1.081162 2.855700 3.586447 4.860501 5.904881 34 H 4.399747 2.662359 1.921875 2.469319 3.061192 35 H 4.898396 2.735607 2.167494 1.093475 2.153834 36 H 8.125412 5.740409 5.870742 4.948527 5.668853 37 H 8.625767 6.561818 6.816616 6.309080 7.040262 38 H 10.099406 8.346634 8.550877 8.270909 8.856968 39 H 8.616735 7.279769 6.927618 7.069040 7.210644 40 H 6.838823 5.136454 4.613800 4.607245 4.787309 41 H 4.020751 3.824240 2.724733 3.859958 3.813267 42 H 5.519521 6.130118 5.434792 6.172670 6.056930 43 H 4.995400 5.073789 4.697690 5.095554 5.347072 44 H 2.718314 1.091189 2.188470 2.809722 4.220758 45 H 3.299437 1.091385 2.176342 2.732785 4.175993 46 H 6.069873 4.220392 2.783234 2.168474 1.092510 47 H 6.834523 4.706906 3.511148 2.170072 1.092906 48 H 5.863127 4.236790 2.827277 2.173511 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430669 0.000000 18 C 2.227525 1.371109 0.000000 19 C 7.735013 6.607065 5.695872 0.000000 20 C 3.594648 2.534322 1.468756 4.227203 0.000000 21 C 4.719428 3.025669 2.501328 3.715855 1.402420 22 C 5.975336 4.403128 3.772214 2.451079 2.423374 23 C 6.322696 5.203235 4.267183 1.428697 2.798506 24 C 5.541193 4.942246 3.762457 2.451106 2.423842 25 C 4.158133 3.762432 2.485270 3.716505 1.401838 26 C 3.860718 6.240555 5.748958 10.280232 6.755365 27 C 4.868160 7.229707 6.544269 10.510963 7.359206 28 C 6.122495 8.522534 7.896950 11.845126 8.738772 29 C 6.573691 8.983944 8.545370 12.896744 9.538290 30 C 5.869257 8.214839 7.958861 12.718845 9.087911 31 C 4.528001 6.853169 6.606888 11.479387 7.760269 32 H 6.769552 7.948988 7.063355 8.907456 7.160154 33 H 5.721047 7.615671 7.214118 11.288652 8.079556 34 H 2.422269 4.169615 3.154416 7.092705 3.767613 35 H 2.118890 4.261957 4.330398 9.796635 5.699567 36 H 3.489473 1.080639 2.215270 6.603793 2.939291 37 H 4.825905 2.737496 2.728297 4.581505 2.162679 38 H 6.862871 5.066027 4.646184 2.674072 3.406715 39 H 6.183395 5.881645 4.632054 2.674487 3.407322 40 H 3.779973 4.033664 2.685932 4.590965 2.151839 41 H 4.884869 7.125359 6.264165 9.745164 6.892247 42 H 7.638030 10.050833 9.621926 13.914117 10.608656 43 H 6.515198 8.777061 8.662178 13.614344 9.866011 44 H 3.376227 5.132618 5.000970 9.871950 6.121388 45 H 2.554483 3.921127 3.532156 8.118403 4.475585 46 H 2.763867 4.791549 4.182353 8.565436 5.078002 47 H 2.689339 4.480445 4.393123 9.430499 5.579184 48 H 3.434357 5.703696 5.399170 10.233692 6.521309 21 22 23 24 25 21 C 0.000000 22 C 1.384591 0.000000 23 C 2.410241 1.402054 0.000000 24 C 2.789646 2.427590 1.401056 0.000000 25 C 2.414994 2.789281 2.410037 1.385607 0.000000 26 C 8.029604 9.069679 9.021286 7.911933 6.702044 27 C 8.692620 9.599063 9.350829 8.127850 7.044110 28 C 10.075373 10.981935 10.709259 9.464430 8.405319 29 C 10.838645 11.844858 11.698398 10.508203 9.367734 30 C 10.322895 11.429157 11.445630 10.350105 9.120487 31 C 8.969608 10.099805 10.177828 9.134755 7.873240 32 H 7.943646 8.392598 8.114782 7.342910 6.834377 33 H 9.098864 10.063694 10.120412 9.215864 8.157910 34 H 5.100152 5.994608 5.839429 4.721606 3.527277 35 H 6.800791 8.069956 8.397342 7.540794 6.166293 36 H 2.928264 4.248914 5.272170 5.287168 4.290879 37 H 1.085016 2.132626 3.388479 3.874445 3.403365 38 H 2.146631 1.084615 2.159024 3.409975 3.873870 39 H 3.874395 3.410247 2.158189 1.084757 2.147922 40 H 3.396832 3.873488 3.393666 2.142555 1.084234 41 H 8.243273 9.035059 8.655583 7.380535 6.398127 42 H 11.915916 12.911068 12.735673 11.524891 10.406435 43 H 11.054669 12.213133 12.312542 11.262846 10.000583 44 H 7.088172 8.245246 8.554595 7.776588 6.540779 45 H 5.419192 6.517744 6.811940 6.091043 4.901552 46 H 6.433079 7.420125 7.299460 6.144455 4.914582 47 H 6.774196 7.930634 8.086728 7.124429 5.812923 48 H 7.825917 8.928205 8.927601 7.816031 6.534561 26 27 28 29 30 26 C 0.000000 27 C 1.395125 0.000000 28 C 2.408650 1.386025 0.000000 29 C 2.827454 2.429415 1.385702 0.000000 30 C 2.444385 2.786216 2.381898 1.390786 0.000000 31 C 1.396032 2.380246 2.723111 2.395709 1.385012 32 H 5.615413 5.598293 6.415189 7.178061 7.192157 33 H 3.149641 3.674814 4.083421 4.072551 3.594074 34 H 3.193297 3.609470 4.993934 5.875541 5.631591 35 H 2.762452 4.039991 4.997087 5.053853 4.100770 36 H 7.294765 8.305975 9.593716 10.024600 9.210826 37 H 8.335232 9.139506 10.509324 11.159003 10.518791 38 H 10.049095 10.624059 12.009152 12.842709 12.380900 39 H 8.133310 8.164088 9.446224 10.582438 10.566422 40 H 5.880836 6.106274 7.444996 8.456449 8.301214 41 H 2.147094 1.082844 2.147907 3.404940 3.868972 42 H 3.911407 3.405970 2.148342 1.084147 2.164089 43 H 3.411658 3.870093 3.379767 2.164082 1.084407 44 H 2.742122 3.991962 4.930607 4.986982 4.051915 45 H 3.459990 4.486482 5.711415 6.135506 5.431733 46 H 3.321379 3.651431 4.732313 5.437792 5.220792 47 H 4.003960 4.723035 5.635054 5.956063 5.401860 48 H 2.662824 3.187540 3.923705 4.231920 3.844230 31 32 33 34 35 31 C 0.000000 32 H 6.460136 0.000000 33 H 3.094286 4.161986 0.000000 34 H 4.431088 5.028707 4.975206 0.000000 35 H 2.829699 7.117565 4.765303 3.473911 0.000000 36 H 7.851122 8.754411 8.538413 5.212252 5.205239 37 H 9.142045 8.406908 9.278145 5.630219 6.814928 38 H 11.035466 9.152989 10.906248 7.019242 8.938852 39 H 9.428620 7.388908 9.489381 5.009724 8.078509 40 H 7.113416 6.462075 7.567528 2.739405 5.624332 41 H 3.368918 5.261108 4.239484 3.170864 4.520524 42 H 3.389610 7.957687 4.839512 6.929752 6.060719 43 H 2.135775 7.981466 4.095732 6.552550 4.572914 44 H 2.807013 5.154176 2.675697 3.642032 2.556324 45 H 4.104667 4.599830 3.785827 2.555301 3.025071 46 H 4.245944 7.406664 6.246635 2.638730 3.062198 47 H 4.424158 8.587731 6.821978 3.869936 2.512087 48 H 3.062230 7.870036 5.725885 3.736346 2.475255 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707853 2.456565 0.000000 39 H 6.301739 4.959165 4.305644 0.000000 40 H 4.763582 4.300031 4.958088 2.472517 0.000000 41 H 8.202375 8.801010 10.081824 7.314847 5.415156 42 H 11.087605 12.242125 13.914228 11.557587 9.474984 43 H 9.723901 11.167395 13.133661 11.531360 9.223019 44 H 6.023238 7.103266 9.054533 8.290007 6.096390 45 H 4.826224 5.525966 7.338400 6.660351 4.587178 46 H 5.802957 6.868092 8.444767 6.372293 4.036961 47 H 5.371168 6.958276 8.858742 7.544422 5.157907 48 H 6.700449 8.105671 9.917279 8.081490 5.697100 41 42 43 44 45 41 H 0.000000 42 H 4.290399 0.000000 43 H 4.952927 2.522032 0.000000 44 H 4.478226 5.986989 4.530141 0.000000 45 H 4.562503 7.194523 6.083191 1.772330 0.000000 46 H 3.490534 6.392902 6.056034 4.762033 4.404348 47 H 4.891514 6.869969 5.981700 4.903230 4.822887 48 H 3.550769 5.128767 4.541522 4.411744 4.736337 46 47 48 46 H 0.000000 47 H 1.775424 0.000000 48 H 1.775093 1.771133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303041 0.0724282 0.0656503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597561031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000134 -0.000120 0.000151 Rot= 1.000000 0.000005 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3487 3410. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180589 A.U. after 6 cycles NFock= 6 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 0.000002479 0.000002425 -0.000001723 2 9 -0.000001987 0.000002522 0.000003426 3 9 -0.000003451 0.000001054 0.000002411 4 8 -0.000006164 -0.000001149 0.000011299 5 7 0.000009155 -0.000013472 -0.000002454 6 7 -0.000007360 0.000004033 0.000002533 7 7 0.000000799 -0.000005529 -0.000000631 8 7 0.000004664 -0.000003601 0.000004046 9 7 0.000000619 -0.000003264 -0.000000023 10 6 0.000003561 0.000002128 -0.000002764 11 6 -0.000001379 0.000012050 0.000004208 12 6 -0.000001333 0.000006732 0.000002219 13 6 -0.000001440 -0.000013112 0.000004281 14 6 0.000006306 0.000009602 0.000001231 15 6 -0.000003096 -0.000000312 -0.000001555 16 6 -0.000005695 -0.000002009 -0.000000702 17 6 0.000000286 -0.000005257 0.000005375 18 6 -0.000001257 0.000005619 -0.000007463 19 6 -0.000002962 0.000000394 -0.000003052 20 6 -0.000000406 -0.000000570 -0.000000292 21 6 0.000001298 -0.000002054 0.000004052 22 6 -0.000004993 0.000000921 0.000000009 23 6 0.000003761 -0.000003223 -0.000002230 24 6 -0.000000203 -0.000001545 -0.000000065 25 6 -0.000000218 -0.000001001 -0.000001635 26 6 -0.000000288 0.000002011 -0.000002498 27 6 -0.000002139 0.000000542 0.000001155 28 6 0.000005072 -0.000000232 -0.000005827 29 6 -0.000000981 0.000001113 0.000001821 30 6 -0.000000683 0.000001371 0.000001401 31 6 0.000004452 -0.000002632 -0.000001766 32 1 0.000000668 -0.000002110 0.000000526 33 1 0.000001857 -0.000000766 0.000000161 34 1 0.000001570 0.000005965 -0.000013811 35 1 0.000000517 0.000001328 -0.000000743 36 1 -0.000001319 0.000001048 -0.000000341 37 1 0.000000156 -0.000000316 -0.000000445 38 1 -0.000000077 -0.000001166 -0.000000362 39 1 -0.000000377 -0.000001345 -0.000001592 40 1 -0.000000129 -0.000000395 -0.000000376 41 1 -0.000000257 0.000000300 0.000000154 42 1 0.000000184 0.000001188 0.000000042 43 1 0.000000334 0.000001344 0.000001042 44 1 0.000000443 0.000000647 0.000001475 45 1 0.000000356 -0.000001368 -0.000000973 46 1 0.000000019 0.000000087 0.000000346 47 1 0.000000043 0.000001584 0.000000629 48 1 -0.000000401 0.000000417 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013811 RMS 0.000003642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014977 RMS 0.000001687 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.87D-09 DEPred=-6.63D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.32D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00156 0.00250 0.00330 0.00385 0.00734 Eigenvalues --- 0.00896 0.00971 0.01315 0.01509 0.01632 Eigenvalues --- 0.01804 0.01899 0.02054 0.02078 0.02081 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02193 Eigenvalues --- 0.02201 0.02211 0.02214 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02279 0.02443 Eigenvalues --- 0.02477 0.02490 0.03033 0.03395 0.04538 Eigenvalues --- 0.04677 0.04986 0.05207 0.05464 0.05552 Eigenvalues --- 0.05629 0.05942 0.06384 0.06594 0.06997 Eigenvalues --- 0.07276 0.08444 0.08582 0.09644 0.12719 Eigenvalues --- 0.15133 0.15597 0.15712 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16030 0.16049 0.16163 0.16749 0.18491 Eigenvalues --- 0.19031 0.19629 0.20607 0.22031 0.22296 Eigenvalues --- 0.22783 0.22900 0.23286 0.23427 0.23909 Eigenvalues --- 0.24230 0.24655 0.24874 0.24970 0.25009 Eigenvalues --- 0.25044 0.25113 0.25804 0.25969 0.27324 Eigenvalues --- 0.27734 0.29129 0.29504 0.29812 0.30870 Eigenvalues --- 0.31732 0.33537 0.34307 0.34474 0.34533 Eigenvalues --- 0.34589 0.34687 0.34800 0.34895 0.35325 Eigenvalues --- 0.35420 0.35453 0.35483 0.35486 0.35501 Eigenvalues --- 0.35661 0.35848 0.35967 0.36227 0.36446 Eigenvalues --- 0.40214 0.40419 0.41061 0.41757 0.42448 Eigenvalues --- 0.43066 0.43922 0.45515 0.46481 0.46726 Eigenvalues --- 0.46919 0.46941 0.47221 0.47704 0.47760 Eigenvalues --- 0.48000 0.48150 0.50064 0.51642 0.52425 Eigenvalues --- 0.53481 0.54421 0.55964 0.57795 0.59721 Eigenvalues --- 0.63437 0.67957 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.47557568D-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: 1.27825 -0.27825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013393 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27783 -0.00000 -0.00001 -0.00001 -0.00002 3.27781 R2 3.23709 0.00000 -0.00000 0.00000 0.00000 3.23710 R3 2.55604 0.00000 0.00000 0.00001 0.00001 2.55605 R4 2.53819 -0.00000 -0.00000 -0.00001 -0.00001 2.53818 R5 2.65064 -0.00001 -0.00000 -0.00001 -0.00002 2.65062 R6 1.84704 -0.00001 -0.00000 -0.00002 -0.00002 1.84702 R7 2.54842 -0.00001 -0.00000 -0.00001 -0.00001 2.54841 R8 2.54066 0.00000 0.00000 0.00001 0.00001 2.54067 R9 2.73048 0.00000 -0.00000 -0.00000 -0.00001 2.73047 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00001 2.56473 R12 2.49743 -0.00000 -0.00000 -0.00000 -0.00000 2.49742 R13 2.46499 0.00000 0.00000 0.00001 0.00001 2.46500 R14 2.60320 -0.00000 -0.00000 -0.00000 -0.00001 2.60319 R15 2.19680 0.00000 -0.00000 0.00000 0.00000 2.19680 R16 2.04452 -0.00000 -0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93347 0.00000 0.00001 0.00001 0.00001 2.93348 R19 2.06205 0.00000 -0.00000 0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95533 -0.00001 -0.00000 -0.00003 -0.00003 2.95530 R22 2.87915 0.00000 0.00001 0.00001 0.00001 2.87916 R23 2.89678 0.00000 0.00000 0.00000 0.00001 2.89679 R24 2.84073 0.00000 0.00000 0.00000 0.00001 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 -0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 -0.00000 0.00000 0.00000 2.77555 R32 2.69985 -0.00000 -0.00000 -0.00000 -0.00000 2.69984 R33 2.65019 0.00000 0.00000 0.00000 0.00001 2.65020 R34 2.64909 0.00000 -0.00000 -0.00000 -0.00000 2.64909 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00001 2.61649 R36 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R37 2.64950 0.00000 0.00000 0.00001 0.00001 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 -0.00000 -0.00000 -0.00000 2.63640 R44 2.63812 -0.00000 0.00000 -0.00001 -0.00000 2.63812 R45 2.61921 0.00000 0.00000 0.00000 0.00001 2.61922 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 0.00000 -0.00000 0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 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Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000673 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-2.438059D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964563 7.976872 6.695855 2 9 0 -1.993777 10.815521 2.800114 3 9 0 2.387984 9.358673 -0.035187 4 8 0 1.080940 8.426134 4.480653 5 7 0 1.111628 11.204752 5.090144 6 7 0 2.123570 10.932153 5.938836 7 7 0 2.689495 12.625233 4.551717 8 7 0 -0.489911 7.380840 6.490544 9 7 0 3.765817 4.212087 11.969828 10 6 0 3.042814 11.808744 5.576650 11 6 0 1.465984 12.211186 4.272151 12 6 0 -0.110255 10.434008 5.116566 13 6 0 -0.055160 9.193686 4.184741 14 6 0 -1.353044 8.343204 4.379383 15 6 0 -1.366707 7.119391 3.456383 16 6 0 -1.476292 7.894434 5.808784 17 6 0 -2.184026 7.277347 8.050767 18 6 0 -0.864810 7.031637 7.769274 19 6 0 2.980514 4.692085 11.259684 20 6 0 0.122755 6.436837 8.679314 21 6 0 -0.115533 6.359676 10.059189 22 6 0 0.815371 5.785996 10.908537 23 6 0 2.015150 5.281719 10.387001 24 6 0 2.268688 5.359912 9.011298 25 6 0 1.327982 5.932958 8.170705 26 6 0 0.069539 9.646423 2.735328 27 6 0 1.185935 9.288719 1.978970 28 6 0 1.300781 9.718938 0.666416 29 6 0 0.337335 10.504903 0.054697 30 6 0 -0.781155 10.868703 0.796938 31 6 0 -0.894129 10.438544 2.108598 32 1 0 4.000824 11.863825 6.076368 33 1 0 0.810012 12.608112 3.509879 34 1 0 0.896659 7.978638 5.329827 35 1 0 -2.211452 8.977934 4.142858 36 1 0 -2.734017 7.070036 8.957580 37 1 0 -1.029488 6.766100 10.479624 38 1 0 0.623566 5.733294 11.974756 39 1 0 3.197065 4.969379 8.608434 40 1 0 1.518825 5.987127 7.104775 41 1 0 1.958551 8.674404 2.424203 42 1 0 0.461065 10.822388 -0.974511 43 1 0 -1.567683 11.481728 0.370894 44 1 0 -0.941716 11.084255 4.839902 45 1 0 -0.250778 10.109781 6.149160 46 1 0 -0.486118 6.498877 3.638336 47 1 0 -2.261435 6.518008 3.635938 48 1 0 -1.366161 7.427807 2.408064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917027 0.000000 3 F 8.710113 5.418594 0.000000 4 O 4.634119 4.241140 4.792786 0.000000 5 N 5.441769 3.878052 5.595186 2.844844 0.000000 6 N 5.932610 5.178584 6.183422 3.081154 1.348560 7 N 7.627120 5.317538 5.639238 4.497214 2.190282 8 N 2.553686 5.260981 7.401301 2.756787 4.375883 9 N 9.342720 12.683135 13.134160 9.003027 10.162289 10 C 7.212797 5.836343 6.158276 4.061060 2.081099 11 C 6.590410 4.010577 5.247863 3.810295 1.344466 12 C 4.083962 3.009844 5.825642 2.419688 1.444903 13 C 4.031248 2.881975 4.878930 1.402649 2.495102 14 C 2.845564 3.002829 5.874938 2.437501 3.842948 15 C 3.712492 3.805954 5.594922 2.957648 5.049900 16 C 1.734544 4.225238 7.157417 2.930201 4.262861 17 C 1.712997 6.334368 9.519340 4.972467 5.920399 18 C 2.540603 6.347039 8.769571 4.067627 5.338439 19 C 8.183050 11.567384 12.235287 7.969113 9.163557 20 C 3.979618 7.630045 9.466304 4.743857 6.049217 21 C 4.695137 8.722186 10.823955 6.068102 7.047843 22 C 6.069146 9.946555 11.619046 6.954031 7.956405 23 C 6.759139 10.210550 11.197435 6.756111 7.997210 24 C 6.292589 9.301134 9.891573 5.598143 7.132768 25 C 4.977822 7.982278 8.955210 4.460206 6.109703 26 C 5.261079 2.372396 3.624050 2.357583 3.009900 27 C 6.418457 3.621598 2.346624 2.648301 3.654601 28 C 7.588287 4.075448 1.343148 4.033371 4.670417 29 C 7.835716 3.614952 2.350975 4.946040 5.142474 30 C 6.922946 2.342220 3.607778 4.796175 4.703953 31 C 5.602629 1.352602 4.066226 3.684743 3.674201 32 H 8.000550 6.911442 6.799128 4.784324 3.123214 33 H 6.770985 3.402702 5.061259 4.301714 2.134861 34 H 4.095739 4.775142 5.736891 0.977399 3.242139 35 H 2.843781 2.286279 6.225418 3.355359 4.110831 36 H 2.447633 7.245068 10.599180 6.036206 6.844117 37 H 4.418981 8.735132 11.356134 6.572463 7.302910 38 H 6.765731 10.809883 12.668673 7.976350 8.807550 39 H 7.118191 9.739549 9.727934 5.784956 7.457029 40 H 4.922101 7.360834 7.943665 3.609226 5.607866 41 H 6.555197 4.510719 2.588675 2.249627 3.771893 42 H 8.869408 4.502676 2.595729 5.990417 6.111422 43 H 7.364810 2.554701 4.507722 5.765586 5.433852 44 H 4.146360 2.310798 6.150693 3.359435 2.072043 45 H 3.494682 3.840863 6.765602 2.718833 2.043680 46 H 4.204234 4.648556 5.471167 2.622878 5.177432 47 H 3.462047 4.386213 6.569904 3.940300 5.954649 48 H 4.608851 3.467594 4.877635 3.358658 5.253408 6 7 8 9 10 6 N 0.000000 7 N 2.260728 0.000000 8 N 4.443702 6.432055 0.000000 9 N 9.177642 11.268002 7.627239 0.000000 10 C 1.320833 1.357194 5.737742 9.955132 0.000000 11 C 2.201405 1.321579 5.663835 11.337065 2.085681 12 C 2.431924 3.599878 3.369538 10.035110 3.470363 13 C 3.293324 4.409458 2.965155 10.001189 4.286418 14 C 4.606669 5.891315 2.475508 10.044089 5.724245 15 C 5.734262 6.925809 3.169110 10.357314 6.777126 16 C 4.712076 6.427633 1.304424 8.888073 5.983145 17 C 6.031023 8.037067 2.305435 7.755997 7.346745 18 C 5.243562 7.367094 1.377550 6.858368 6.549647 19 C 8.245254 10.393092 6.482126 1.162499 9.107557 20 C 5.632171 7.869019 2.461142 5.389702 6.856432 21 C 6.549690 8.801002 3.730706 4.829861 7.730502 22 C 7.272705 9.523480 4.875034 3.508370 8.346497 23 C 7.192032 9.403855 5.085669 2.591194 8.172982 24 C 6.364821 8.535211 4.248320 3.508817 7.347347 25 C 5.532283 7.728994 2.867759 4.830918 6.647905 26 C 4.016791 4.363112 4.421255 11.334481 4.646408 27 C 4.388688 4.473482 5.177138 11.499793 4.768839 28 C 5.472412 5.046845 6.526389 12.812843 5.613588 29 C 6.164112 5.500149 7.201682 13.904113 6.285824 30 C 5.905977 5.406401 6.683349 13.777480 6.192903 31 C 4.901110 4.857242 5.358581 12.558969 5.422577 32 H 2.100241 2.150323 6.358884 9.661118 1.081913 33 H 3.230187 2.148995 6.156178 12.280096 3.145781 34 H 3.255680 5.040889 1.904522 8.155280 4.397342 35 H 5.083004 6.122846 3.320548 10.940863 6.138123 36 H 6.901081 8.926721 3.349460 7.712934 8.201087 37 H 6.922176 9.126903 4.072077 5.633705 8.127180 38 H 8.106200 10.337717 5.833595 3.491108 9.148749 39 H 6.620711 8.679094 4.888190 3.492268 7.482808 40 H 5.116485 7.207845 2.520861 5.645217 6.208779 41 H 4.180587 4.546388 4.919695 10.690998 4.575766 42 H 7.111283 6.225379 8.275001 14.905481 7.110277 43 H 6.702937 6.075397 7.445065 14.691126 6.961574 44 H 3.259873 3.955169 4.079709 10.964643 4.116328 45 H 2.521520 4.186231 2.760588 9.208474 3.749932 46 H 5.635310 6.960677 2.985459 9.629232 6.663716 47 H 6.634478 7.915085 3.468653 10.540340 7.739077 48 H 6.076595 6.932303 4.175722 11.318364 6.976503 11 12 13 14 15 11 C 0.000000 12 C 2.521097 0.000000 13 C 3.380359 1.552332 0.000000 14 C 4.787453 2.541540 1.563876 0.000000 15 C 5.883535 3.914277 2.559953 1.532916 0.000000 16 C 5.445418 2.965579 2.518966 1.503254 2.479212 17 C 7.207168 4.782736 4.811505 3.912242 4.669188 18 C 6.670097 4.379764 4.263668 3.667416 4.342883 19 C 10.375755 8.958818 8.918214 8.913413 9.256438 20 C 7.387182 5.359556 5.275705 4.929668 5.473882 21 C 8.380404 6.405445 6.522607 6.142151 6.763109 22 C 9.260020 7.483830 7.588123 7.339699 7.878705 23 C 9.257996 7.670783 7.619561 7.537168 7.927639 24 C 8.369217 6.824570 6.587393 6.593301 6.867965 25 C 7.391475 5.626343 5.332292 5.231759 5.558219 26 C 3.299984 2.514540 1.523587 2.534766 2.994764 27 C 3.725308 3.582779 2.532740 3.619723 3.661245 28 C 4.386333 4.722943 3.806977 4.766714 4.653714 29 C 4.687448 5.082114 4.350931 5.121838 5.092830 30 C 4.350747 4.392978 3.848370 4.420307 4.633882 31 C 3.659693 3.108432 2.562012 3.123702 3.613396 32 H 3.130698 4.457193 5.211421 6.628608 7.627868 33 H 1.081161 2.855707 3.586400 4.860482 5.904830 34 H 4.399689 2.662367 1.921854 2.469295 3.061196 35 H 4.898384 2.735560 2.167464 1.093476 2.153840 36 H 8.125558 5.740542 5.870789 4.948529 5.668787 37 H 8.626068 6.562082 6.816747 6.309111 7.040201 38 H 10.099647 8.346854 8.550984 8.270932 8.856925 39 H 8.616481 7.279675 6.927539 7.069021 7.210700 40 H 6.838527 5.136305 4.613681 4.607222 4.787387 41 H 4.020741 3.824262 2.724734 3.859933 3.813240 42 H 5.519609 6.130128 5.434798 6.172643 6.056877 43 H 4.995503 5.073778 4.697690 5.095526 5.347020 44 H 2.718333 1.091188 2.188485 2.809738 4.220768 45 H 3.299445 1.091384 2.176336 2.732745 4.175976 46 H 6.069835 4.220391 2.783214 2.168468 1.092512 47 H 6.834523 4.706899 3.511138 2.170075 1.092905 48 H 5.863154 4.236806 2.827301 2.173527 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430672 0.000000 18 C 2.227521 1.371110 0.000000 19 C 7.735016 6.607057 5.695874 0.000000 20 C 3.594647 2.534318 1.468756 4.227204 0.000000 21 C 4.719438 3.025648 2.501331 3.715852 1.402423 22 C 5.975342 4.403108 3.772214 2.451079 2.423375 23 C 6.322699 5.203230 4.267186 1.428695 2.798509 24 C 5.541189 4.942251 3.762459 2.451107 2.423842 25 C 4.158126 3.762441 2.485272 3.716506 1.401837 26 C 3.860724 6.240590 5.748976 10.280267 6.755386 27 C 4.868158 7.229728 6.544280 10.511004 7.359225 28 C 6.122492 8.522551 7.896960 11.845172 8.738791 29 C 6.573683 8.983958 8.545374 12.896781 9.538303 30 C 5.869250 8.214859 7.958866 12.718876 9.087923 31 C 4.528000 6.853201 6.606900 11.479417 7.760285 32 H 6.769525 7.948987 7.063311 8.907393 7.160094 33 H 5.721093 7.615837 7.214190 11.288669 8.079605 34 H 2.422270 4.169645 3.154439 7.092749 3.767644 35 H 2.118901 4.261982 4.330405 9.796643 5.699573 36 H 3.489473 1.080639 2.215284 6.603802 2.939306 37 H 4.825921 2.737459 2.728300 4.581500 2.162682 38 H 6.862881 5.066001 4.646185 2.674070 3.406717 39 H 6.183386 5.881654 4.632054 2.674493 3.407321 40 H 3.779966 4.033692 2.685941 4.590962 2.151842 41 H 4.884863 7.125372 6.264170 9.745203 6.892261 42 H 7.638020 10.050843 9.621929 13.914157 10.608668 43 H 6.515189 8.777080 8.662181 13.614371 9.866020 44 H 3.376309 5.132790 5.001084 9.872048 6.121493 45 H 2.554506 3.921254 3.532247 8.118505 4.475681 46 H 2.763851 4.791498 4.182331 8.565452 5.077995 47 H 2.689286 4.480324 4.393045 9.430457 5.579122 48 H 3.434351 5.703650 5.399155 10.233715 6.521309 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402058 0.000000 24 C 2.789644 2.427590 1.401055 0.000000 25 C 2.414994 2.789281 2.410038 1.385607 0.000000 26 C 8.029689 9.069758 9.021316 7.911904 6.702001 27 C 8.692702 9.599144 9.350863 8.127824 7.044068 28 C 10.075455 10.982017 10.709296 9.464408 8.405281 29 C 10.838720 11.844933 11.698428 10.508176 9.367691 30 C 10.322968 11.429227 11.445655 10.350074 9.120443 31 C 8.969686 10.099877 10.177853 9.134724 7.873196 32 H 7.943735 8.392674 8.114714 7.342683 6.834144 33 H 9.099069 10.063868 10.120435 9.215734 8.157774 34 H 5.100239 5.994689 5.839470 4.721591 3.527242 35 H 6.800818 8.069977 8.397350 7.540785 6.166281 36 H 2.928244 4.248899 5.272183 5.287199 4.290915 37 H 1.085015 2.132621 3.388479 3.874443 3.403365 38 H 2.146629 1.084615 2.159026 3.409974 3.873870 39 H 3.874393 3.410250 2.158189 1.084758 2.147921 40 H 3.396834 3.873488 3.393663 2.142551 1.084234 41 H 8.243349 9.035136 8.655615 7.380505 6.398080 42 H 11.915989 12.911142 12.735704 11.524865 10.406394 43 H 11.054738 12.213199 12.312563 11.262813 10.000539 44 H 7.088384 8.245437 8.554694 7.776589 6.540767 45 H 5.419401 6.517933 6.812042 6.091042 4.901528 46 H 6.433045 7.420101 7.299472 6.144503 4.914630 47 H 6.774077 7.930528 8.086683 7.124444 5.812943 48 H 7.825898 8.928194 8.927619 7.816074 6.534601 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408654 1.386029 0.000000 29 C 2.827452 2.429413 1.385701 0.000000 30 C 2.444382 2.786214 2.381901 1.390788 0.000000 31 C 1.396031 2.380244 2.723114 2.395708 1.385010 32 H 5.615552 5.598522 6.415478 7.178325 7.192355 33 H 3.149576 3.674693 4.083315 4.072492 3.594078 34 H 3.193283 3.609465 4.993933 5.875530 5.631573 35 H 2.762416 4.039955 4.997051 5.053811 4.100724 36 H 7.294801 8.305997 9.593732 10.024612 9.210843 37 H 8.335361 9.139629 10.509446 11.159119 10.518908 38 H 10.049207 10.624173 12.009269 12.842818 12.381005 39 H 8.133236 8.164015 9.446156 10.582367 10.566349 40 H 5.880727 6.106161 7.444893 8.456348 8.301114 41 H 2.147087 1.082844 2.147913 3.404941 3.868970 42 H 3.911405 3.405969 2.148340 1.084147 2.164090 43 H 3.411655 3.870091 3.379770 2.164084 1.084407 44 H 2.742121 3.991964 4.930605 4.986963 4.051888 45 H 3.459993 4.486510 5.711443 6.135509 5.431716 46 H 3.321329 3.651367 4.732242 5.437719 5.220725 47 H 4.003938 4.723002 5.635016 5.956024 5.401824 48 H 2.662816 3.187524 3.923672 4.231873 3.844181 31 32 33 34 35 31 C 0.000000 32 H 6.460278 0.000000 33 H 3.094302 4.161984 0.000000 34 H 4.431069 5.028702 4.975113 0.000000 35 H 2.829653 7.117528 4.765301 3.473880 0.000000 36 H 7.851153 8.754421 8.538611 5.212290 5.205257 37 H 9.142168 8.407110 9.278481 5.630337 6.814972 38 H 11.035572 9.153156 10.906513 7.019347 8.938883 39 H 9.428547 7.388557 9.489127 5.009668 8.078486 40 H 7.113314 6.461697 7.567241 2.739279 5.624308 41 H 3.368913 5.261330 4.239326 3.170860 4.520490 42 H 3.389609 7.957977 4.839456 6.929742 6.060678 43 H 2.135773 7.981648 4.095778 6.552529 4.572870 44 H 2.806996 5.154152 2.675753 3.642047 2.556303 45 H 4.104647 4.599793 3.785860 2.555325 3.024990 46 H 4.245886 7.406708 6.246536 2.638732 3.062197 47 H 4.424127 8.587745 6.821953 3.869918 2.512112 48 H 3.062194 7.870149 5.725843 3.736371 2.475262 36 37 38 39 40 36 H 0.000000 37 H 2.305301 0.000000 38 H 4.707822 2.456562 0.000000 39 H 6.301778 4.959164 4.305646 0.000000 40 H 4.763638 4.300035 4.958088 2.472507 0.000000 41 H 8.202391 8.801125 10.081933 7.314768 5.415032 42 H 11.087612 12.242239 13.914338 11.557519 9.474886 43 H 9.723917 11.167507 13.133761 11.531287 9.222924 44 H 6.023419 7.103564 9.054779 8.289936 6.096280 45 H 4.826360 5.526256 7.338643 6.660284 4.587044 46 H 5.802899 6.868033 8.444727 6.372368 4.037064 47 H 5.371029 6.958109 8.858606 7.544481 5.158007 48 H 6.700387 8.105632 9.917257 8.081552 5.697174 41 42 43 44 45 41 H 0.000000 42 H 4.290403 0.000000 43 H 4.952925 2.522035 0.000000 44 H 4.478228 5.986966 4.530105 0.000000 45 H 4.562537 7.194527 6.083160 1.772330 0.000000 46 H 3.490479 6.392829 6.055970 4.762040 4.404345 47 H 4.891485 6.869929 5.981666 4.903244 4.822848 48 H 3.550771 5.128718 4.541470 4.411756 4.736334 46 47 48 46 H 0.000000 47 H 1.775422 0.000000 48 H 1.775093 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303022 0.0724278 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9545520937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000138 -0.000028 0.000039 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3278 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180589 A.U. after 5 cycles NFock= 5 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 -0.000001422 0.000002275 -0.000001432 2 9 -0.000000388 0.000001645 0.000001089 3 9 -0.000000746 0.000000327 0.000000518 4 8 -0.000001339 0.000000655 0.000005335 5 7 0.000000300 0.000002038 0.000003144 6 7 0.000001065 -0.000003835 -0.000006043 7 7 0.000000338 0.000001290 0.000003973 8 7 -0.000000114 0.000000203 0.000001262 9 7 0.000000876 -0.000002512 0.000000187 10 6 0.000002837 0.000001834 0.000002534 11 6 0.000002678 -0.000003625 -0.000004313 12 6 -0.000002564 0.000003027 0.000002718 13 6 -0.000001085 -0.000003552 -0.000000163 14 6 -0.000001019 0.000004552 0.000000277 15 6 -0.000000124 -0.000000157 -0.000001000 16 6 0.000001581 -0.000000431 -0.000000271 17 6 0.000000744 -0.000001812 0.000001938 18 6 -0.000000378 0.000001212 -0.000003540 19 6 -0.000002419 -0.000001401 -0.000002974 20 6 -0.000000748 -0.000001053 0.000000976 21 6 0.000000032 -0.000000578 0.000001219 22 6 -0.000001245 -0.000000864 0.000000593 23 6 0.000000571 -0.000001312 -0.000001229 24 6 0.000000930 -0.000001888 -0.000000632 25 6 0.000000121 -0.000001372 -0.000001228 26 6 -0.000000820 0.000001339 0.000000666 27 6 -0.000001134 0.000001082 0.000000373 28 6 0.000001867 0.000000175 -0.000000530 29 6 -0.000001714 0.000001011 0.000001008 30 6 -0.000000146 0.000001605 -0.000000377 31 6 0.000002809 -0.000000231 0.000000999 32 1 0.000001063 -0.000001201 0.000000365 33 1 0.000000670 -0.000000554 0.000000673 34 1 0.000001469 0.000000968 -0.000004952 35 1 -0.000000424 -0.000000549 0.000000594 36 1 0.000000082 0.000000579 -0.000000092 37 1 0.000000243 -0.000000366 -0.000000442 38 1 -0.000000075 -0.000001103 -0.000000601 39 1 -0.000000691 -0.000001278 -0.000001170 40 1 -0.000000672 -0.000000230 -0.000000466 41 1 0.000000240 -0.000000270 -0.000000487 42 1 -0.000000057 0.000001216 0.000000182 43 1 0.000000458 0.000001371 0.000000852 44 1 0.000000350 -0.000000103 0.000000748 45 1 0.000000462 -0.000000653 -0.000000374 46 1 -0.000001065 0.000000101 -0.000000315 47 1 -0.000000686 0.000001433 0.000000237 48 1 -0.000000712 0.000000994 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004973 RMS 0.000000798 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.70D-09 DEPred=-2.44D-09 R= 6.96D-01 Trust test= 6.96D-01 RLast= 5.57D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00152 0.00251 0.00332 0.00399 0.00725 Eigenvalues --- 0.00896 0.00970 0.01303 0.01388 0.01635 Eigenvalues --- 0.01803 0.01896 0.02047 0.02076 0.02078 Eigenvalues --- 0.02138 0.02148 0.02182 0.02183 0.02192 Eigenvalues --- 0.02196 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02285 0.02432 Eigenvalues --- 0.02476 0.02497 0.03135 0.04395 0.04559 Eigenvalues --- 0.04719 0.04963 0.05267 0.05482 0.05580 Eigenvalues --- 0.05611 0.05944 0.06557 0.06772 0.06992 Eigenvalues --- 0.07331 0.08426 0.08592 0.09606 0.12698 Eigenvalues --- 0.15268 0.15619 0.15744 0.15948 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16033 0.16041 0.16191 0.16768 0.18392 Eigenvalues --- 0.18940 0.19700 0.20964 0.22039 0.22228 Eigenvalues --- 0.22865 0.22954 0.23312 0.23412 0.23946 Eigenvalues --- 0.24296 0.24633 0.24735 0.24976 0.24999 Eigenvalues --- 0.25046 0.25187 0.25786 0.25919 0.27015 Eigenvalues --- 0.27773 0.29162 0.29487 0.29792 0.30899 Eigenvalues --- 0.31734 0.33660 0.34286 0.34473 0.34533 Eigenvalues --- 0.34608 0.34687 0.34752 0.34827 0.35327 Eigenvalues --- 0.35419 0.35454 0.35483 0.35495 0.35501 Eigenvalues --- 0.35671 0.35844 0.35966 0.36293 0.36483 Eigenvalues --- 0.40401 0.40452 0.41018 0.41759 0.42428 Eigenvalues --- 0.43003 0.43771 0.45508 0.46009 0.46721 Eigenvalues --- 0.46907 0.46929 0.47324 0.47709 0.47804 Eigenvalues --- 0.48029 0.48213 0.49676 0.51639 0.52434 Eigenvalues --- 0.52678 0.54347 0.54841 0.56974 0.59510 Eigenvalues --- 0.63011 0.68142 1.26588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.31901199D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67249 0.32751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00001 -0.00001 -0.00000 3.27781 R2 3.23710 0.00000 -0.00000 0.00001 0.00001 3.23710 R3 2.55605 0.00000 -0.00000 0.00001 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00001 -0.00000 2.53818 R5 2.65062 -0.00000 0.00001 -0.00001 -0.00000 2.65062 R6 1.84702 -0.00000 0.00001 -0.00002 -0.00001 1.84701 R7 2.54841 -0.00000 0.00000 -0.00001 -0.00000 2.54841 R8 2.54067 0.00000 -0.00000 0.00001 0.00000 2.54068 R9 2.73047 0.00000 0.00000 0.00000 0.00000 2.73047 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 0.00000 2.49742 R13 2.46500 0.00000 -0.00000 0.00001 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19680 0.00000 -0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 -0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93348 -0.00000 -0.00000 0.00001 0.00000 2.93348 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95530 -0.00000 0.00001 -0.00002 -0.00001 2.95529 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00001 0.00000 2.89680 R24 2.84074 -0.00000 -0.00000 0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 -0.00000 0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 -0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 -0.00000 0.00001 0.00000 2.64951 R38 2.04963 -0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R40 2.61842 0.00000 -0.00000 0.00000 0.00000 2.61842 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04990 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 -0.00000 0.00000 -0.00000 2.62821 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61729 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1.85945 A18 1.92941 0.00000 -0.00000 0.00001 0.00000 1.92942 A19 1.91255 -0.00000 0.00001 -0.00002 -0.00001 1.91254 A20 1.89527 -0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91701 -0.00000 -0.00000 -0.00000 -0.00000 1.91701 A22 1.92661 0.00000 -0.00001 0.00002 0.00001 1.92662 A23 1.87236 -0.00000 -0.00000 0.00000 0.00000 1.87236 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91403 -0.00000 0.00000 -0.00001 -0.00001 1.91402 A26 1.92616 0.00000 0.00000 -0.00001 -0.00000 1.92615 A27 1.94618 0.00000 -0.00000 0.00001 0.00000 1.94618 A28 1.92702 -0.00000 -0.00001 0.00001 -0.00000 1.92702 A29 1.88484 0.00000 0.00001 -0.00000 0.00001 1.88485 A30 1.91078 0.00000 0.00001 -0.00002 -0.00001 1.91078 A31 1.90306 -0.00000 -0.00000 -0.00000 -0.00000 1.90306 A32 1.89084 0.00000 -0.00000 0.00001 0.00000 1.89084 A33 1.92408 0.00000 0.00001 -0.00000 0.00000 1.92408 A34 1.92589 -0.00000 0.00000 -0.00001 -0.00001 1.92588 A35 1.93083 0.00000 -0.00001 0.00001 0.00000 1.93083 A36 1.89650 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-0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 -0.00000 -0.00000 -0.00000 -0.00000 -3.13294 D99 3.13777 -0.00000 -0.00000 -0.00000 -0.00000 3.13776 D100 0.00489 -0.00000 -0.00000 -0.00000 -0.00001 0.00489 D101 -3.12684 -0.00000 0.00000 -0.00001 -0.00001 -3.12685 D102 0.01508 0.00000 0.00001 -0.00001 -0.00000 0.01508 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 -0.00001 0.00001 0.00001 -0.01158 D106 3.12704 0.00000 0.00000 0.00001 0.00001 3.12705 D107 -3.13850 0.00000 -0.00000 0.00000 0.00000 -3.13850 D108 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D112 3.14057 -0.00000 -0.00001 -0.00000 -0.00001 3.14056 D113 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13824 -0.00000 0.00000 -0.00000 0.00000 3.13824 D122 -0.00044 -0.00000 -0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000544 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-8.303808D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964530 7.976909 6.695860 2 9 0 -1.993765 10.815511 2.800111 3 9 0 2.387990 9.358651 -0.035193 4 8 0 1.080971 8.426179 4.480675 5 7 0 1.111602 11.204792 5.090126 6 7 0 2.123562 10.932190 5.938792 7 7 0 2.689400 12.625382 4.551779 8 7 0 -0.489887 7.380832 6.490540 9 7 0 3.765762 4.211960 11.969819 10 6 0 3.042757 11.808862 5.576673 11 6 0 1.465922 12.211267 4.272166 12 6 0 -0.110273 10.434031 5.116550 13 6 0 -0.055146 9.193696 4.184742 14 6 0 -1.353016 8.343200 4.379380 15 6 0 -1.366658 7.119374 3.456394 16 6 0 -1.476265 7.894436 5.808783 17 6 0 -2.183998 7.277375 8.050773 18 6 0 -0.864787 7.031646 7.769273 19 6 0 2.980473 4.691981 11.259674 20 6 0 0.122767 6.436827 8.679316 21 6 0 -0.115469 6.359784 10.059207 22 6 0 0.815419 5.786073 10.908552 23 6 0 2.015130 5.281650 10.386995 24 6 0 2.268620 5.359733 9.011276 25 6 0 1.327929 5.932811 8.170687 26 6 0 0.069555 9.646423 2.735327 27 6 0 1.185950 9.288718 1.978969 28 6 0 1.300790 9.718921 0.666408 29 6 0 0.337333 10.504871 0.054685 30 6 0 -0.781153 10.868675 0.796927 31 6 0 -0.894117 10.438531 2.108593 32 1 0 4.000761 11.863966 6.076403 33 1 0 0.809935 12.608192 3.509906 34 1 0 0.896691 7.978655 5.329828 35 1 0 -2.211435 8.977911 4.142844 36 1 0 -2.733988 7.070075 8.957591 37 1 0 -1.029366 6.766327 10.479651 38 1 0 0.623657 5.733462 11.974784 39 1 0 3.196945 4.969091 8.608398 40 1 0 1.518732 5.986901 7.104745 41 1 0 1.958572 8.674411 2.424204 42 1 0 0.461056 10.822343 -0.974529 43 1 0 -1.567687 11.481691 0.370880 44 1 0 -0.941743 11.084259 4.839871 45 1 0 -0.250801 10.109806 6.149144 46 1 0 -0.486071 6.498863 3.638367 47 1 0 -2.261387 6.517992 3.635948 48 1 0 -1.366101 7.427776 2.408071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710095 5.418595 0.000000 4 O 4.634109 4.241132 4.792793 0.000000 5 N 5.441733 3.878017 5.595203 2.844831 0.000000 6 N 5.932581 5.178544 6.183401 3.081103 1.348558 7 N 7.627077 5.317519 5.639387 4.497267 2.190283 8 N 2.553688 5.260982 7.401293 2.756793 4.375911 9 N 9.342715 12.683161 13.134192 9.003057 10.162403 10 C 7.212762 5.836317 6.158352 4.061079 2.081102 11 C 6.590370 4.010551 5.247949 3.810323 1.344467 12 C 4.083926 3.009811 5.825652 2.419684 1.444904 13 C 4.031228 2.881967 4.878932 1.402647 2.495101 14 C 2.845562 3.002827 5.874924 2.437507 3.842943 15 C 3.712506 3.805968 5.594902 2.957664 5.049900 16 C 1.734543 4.225232 7.157405 2.930201 4.262861 17 C 1.713000 6.334354 9.519329 4.972462 5.920390 18 C 2.540603 6.347031 8.769561 4.067626 5.338455 19 C 8.183045 11.567405 12.235312 7.969139 9.163662 20 C 3.979618 7.630048 9.466306 4.743866 6.049262 21 C 4.695142 8.722154 10.823929 6.068071 7.047807 22 C 6.069148 9.946535 11.619030 6.954012 7.956401 23 C 6.759135 10.210565 11.197453 6.756133 7.997299 24 C 6.292585 9.301183 9.891622 5.598209 7.132939 25 C 4.977817 7.982324 8.955254 4.460276 6.109864 26 C 5.261061 2.372394 3.624049 2.357583 3.009893 27 C 6.418441 3.621596 2.346623 2.648306 3.654609 28 C 7.588270 4.075450 1.343147 4.033377 4.670426 29 C 7.835694 3.614953 2.350977 4.946043 5.142475 30 C 6.922922 2.342221 3.607779 4.796175 4.703940 31 C 5.602607 1.352604 4.066225 3.684740 3.674181 32 H 8.000513 6.911417 6.799208 4.784339 3.123218 33 H 6.770942 3.402682 5.061373 4.301754 2.134860 34 H 4.095739 4.775139 5.736881 0.977393 3.242160 35 H 2.843773 2.286282 6.225405 3.355365 4.110829 36 H 2.447637 7.245051 10.599169 6.036199 6.844102 37 H 4.418987 8.735060 11.356073 6.572392 7.302786 38 H 6.765736 10.809844 12.668639 7.976311 8.807500 39 H 7.118185 9.739624 9.728016 5.785058 7.457269 40 H 4.922089 7.360909 7.943741 3.609357 5.608104 41 H 6.555187 4.510719 2.588671 2.249638 3.771913 42 H 8.869385 4.502677 2.595732 5.990421 6.111425 43 H 7.364783 2.554702 4.507724 5.765584 5.433833 44 H 4.146322 2.310757 6.150699 3.359433 2.072048 45 H 3.494635 3.840828 6.765609 2.718825 2.043686 46 H 4.204241 4.648576 5.471166 2.622908 5.177444 47 H 3.462067 4.386218 6.569881 3.940316 5.954644 48 H 4.608867 3.467622 4.877604 3.358669 5.253407 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443725 6.432104 0.000000 9 N 9.177777 11.268165 7.627240 0.000000 10 C 1.320834 1.357194 5.737785 9.955298 0.000000 11 C 2.201402 1.321580 5.663875 11.337197 2.085684 12 C 2.431926 3.599882 3.369567 10.035193 3.470370 13 C 3.293299 4.409503 2.965161 10.001222 4.286440 14 C 4.606651 5.891344 2.475508 10.044092 5.724259 15 C 5.734239 6.925864 3.169090 10.357278 6.777154 16 C 4.712070 6.427649 1.304425 8.888074 5.983157 17 C 6.031021 8.037048 2.305437 7.755987 7.346735 18 C 5.243581 7.367116 1.377548 6.858367 6.549671 19 C 8.245380 10.393239 6.482126 1.162499 9.107709 20 C 5.632223 7.869077 2.461144 5.389699 6.856492 21 C 6.549655 8.800953 3.730699 4.829859 7.730456 22 C 7.272707 9.523472 4.875029 3.508368 8.346493 23 C 7.192139 9.403976 5.085669 2.591194 8.173108 24 C 6.365019 8.535445 4.248330 3.508817 7.347587 25 C 5.532466 7.729205 2.867771 4.830917 6.648121 26 C 4.016757 4.363174 4.421256 11.334513 4.646431 27 C 4.388658 4.473594 5.177136 11.499826 4.768893 28 C 5.472386 5.046965 6.526385 12.812877 5.613645 29 C 6.164085 5.500240 7.201677 13.904146 6.285863 30 C 5.905945 5.406447 6.683347 13.777511 6.192917 31 C 4.901073 4.857270 5.358581 12.558998 5.422580 32 H 2.100242 2.150325 6.358924 9.661303 1.081913 33 H 3.230184 2.148996 6.156217 12.280218 3.145783 34 H 3.255675 5.040956 1.904533 8.155308 4.397387 35 H 5.082995 6.122863 3.320552 10.940873 6.138133 36 H 6.901077 8.926687 3.349462 7.712917 8.201066 37 H 6.922049 9.126741 4.072058 5.633706 8.127024 38 H 8.106151 10.337643 5.833587 3.491105 9.148680 39 H 6.620989 8.679432 4.888205 3.492271 7.483154 40 H 5.116752 7.208157 2.520881 5.645220 6.209097 41 H 4.180564 4.546521 4.919694 10.691032 4.575839 42 H 7.111259 6.225476 8.274995 14.905515 7.110320 43 H 6.702904 6.075420 7.445061 14.691155 6.961574 44 H 3.259885 3.955156 4.079737 10.964728 4.116329 45 H 2.521539 4.186224 2.760619 9.208563 3.749938 46 H 5.635293 6.960759 2.985428 9.629180 6.663763 47 H 6.634456 7.915128 3.468631 10.540290 7.739099 48 H 6.076566 6.932365 4.175705 11.318327 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521100 0.000000 13 C 3.380389 1.552332 0.000000 14 C 4.787468 2.541536 1.563872 0.000000 15 C 5.883568 3.914278 2.559954 1.532918 0.000000 16 C 5.445428 2.965580 2.518961 1.503253 2.479207 17 C 7.207155 4.782727 4.811496 3.912242 4.669189 18 C 6.670116 4.379778 4.263665 3.667413 4.342868 19 C 10.375875 8.958896 8.918244 8.913415 9.256401 20 C 7.387232 5.359594 5.275715 4.929669 5.473863 21 C 8.380364 6.405418 6.522579 6.142141 6.763106 22 C 9.260016 7.483829 7.588108 7.339693 7.878694 23 C 9.258096 7.670850 7.619585 7.537169 7.927606 24 C 8.369409 6.824699 6.587456 6.593313 6.867918 25 C 7.391652 5.626469 5.332356 5.231773 5.558173 26 C 3.300022 2.514536 1.523587 2.534761 2.994765 27 C 3.725377 3.582786 2.532743 3.619714 3.661235 28 C 4.386405 4.722949 3.806980 4.766703 4.653702 29 C 4.687500 5.082111 4.350931 5.121826 5.092818 30 C 4.350769 4.392965 3.848368 4.420297 4.633879 31 C 3.659704 3.108415 2.562008 3.123696 3.613400 32 H 3.130702 4.457199 5.211439 6.628620 7.627895 33 H 1.081161 2.855707 3.586440 4.860504 5.904874 34 H 4.399736 2.662392 1.921858 2.469296 3.061187 35 H 4.898395 2.735557 2.167464 1.093476 2.153838 36 H 8.125534 5.740529 5.870778 4.948529 5.668790 37 H 8.625931 6.561983 6.816677 6.309086 7.040209 38 H 10.099589 8.346818 8.550949 8.270920 8.856922 39 H 8.616755 7.279853 6.927633 7.069041 7.210640 40 H 6.838789 5.136491 4.613788 4.607244 4.787320 41 H 4.020824 3.824279 2.724740 3.859926 3.813228 42 H 5.519663 6.130126 5.434799 6.172629 6.056863 43 H 4.995508 5.073759 4.697686 5.095516 5.347019 44 H 2.718325 1.091188 2.188488 2.809734 4.220767 45 H 3.299442 1.091384 2.176330 2.732735 4.175970 46 H 6.069888 4.220402 2.783226 2.168473 1.092512 47 H 6.834544 4.706892 3.511134 2.170072 1.092904 48 H 5.863190 4.236807 2.827302 2.173530 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468758 4.227200 0.000000 21 C 4.719432 3.025656 2.501335 3.715850 1.402424 22 C 5.975338 4.403111 3.772216 2.451078 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798506 24 C 5.541196 4.942239 3.762460 2.451106 2.423842 25 C 4.158133 3.762428 2.485272 3.716504 1.401838 26 C 3.860719 6.240581 5.748971 10.280293 6.755394 27 C 4.868151 7.229721 6.544274 10.511032 7.359232 28 C 6.122483 8.522543 7.896953 11.845199 8.738797 29 C 6.573671 8.983945 8.545365 12.896808 9.538306 30 C 5.869240 8.214846 7.958857 12.718902 9.087927 31 C 4.527993 6.853189 6.606893 11.479441 7.760289 32 H 6.769535 7.948974 7.063334 8.907562 7.160156 33 H 5.721104 7.615820 7.214206 11.288779 8.079650 34 H 2.422274 4.169650 3.154446 7.092775 3.767660 35 H 2.118901 4.261981 4.330404 9.796651 5.699578 36 H 3.489474 1.080639 2.215284 6.603785 2.939301 37 H 4.825904 2.737479 2.728301 4.581502 2.162681 38 H 6.862875 5.066010 4.646188 2.674070 3.406717 39 H 6.183396 5.881638 4.632054 2.674493 3.407322 40 H 3.779976 4.033671 2.685936 4.590963 2.151842 41 H 4.884858 7.125368 6.264168 9.745232 6.892270 42 H 7.638008 10.050830 9.621919 13.914184 10.608671 43 H 6.515178 8.777065 8.662170 13.614395 9.866022 44 H 3.376311 5.132782 5.001099 9.872126 6.121531 45 H 2.554501 3.921239 3.532262 8.118589 4.475724 46 H 2.763841 4.791489 4.182305 8.565400 5.077962 47 H 2.689280 4.480327 4.393029 9.430409 5.579098 48 H 3.434349 5.703653 5.399141 10.233677 6.521290 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385607 0.000000 26 C 8.029661 9.069742 9.021337 7.911961 6.702056 27 C 8.692675 9.599129 9.350884 8.127881 7.044121 28 C 10.075429 10.982003 10.709316 9.464462 8.405330 29 C 10.838692 11.844917 11.698447 10.508227 9.367737 30 C 10.322939 11.429210 11.445674 10.350125 9.120489 31 C 8.969657 10.099859 10.177872 9.134776 7.873245 32 H 7.943683 8.392667 8.114851 7.342945 6.834373 33 H 9.099029 10.063861 10.120526 9.215909 8.157935 34 H 5.100220 5.994680 5.839493 4.721653 3.527311 35 H 6.800810 8.069974 8.397357 7.540804 6.166299 36 H 2.928261 4.248905 5.272170 5.287176 4.290892 37 H 1.085015 2.132624 3.388481 3.874447 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147921 40 H 3.396837 3.873491 3.393663 2.142553 1.084234 41 H 8.243326 9.035123 8.655637 7.380565 6.398136 42 H 11.915962 12.911127 12.735723 11.524916 10.406438 43 H 11.054707 12.213181 12.312580 11.262862 10.000582 44 H 7.088362 8.245440 8.554762 7.776712 6.540884 45 H 5.419371 6.517934 6.812115 6.091180 4.901665 46 H 6.433031 7.420077 7.299424 6.144436 4.914564 47 H 6.774087 7.930524 8.086641 7.124372 5.812872 48 H 7.825891 8.928180 8.927586 7.816029 6.534559 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386030 0.000000 29 C 2.827451 2.429413 1.385702 0.000000 30 C 2.444381 2.786213 2.381902 1.390788 0.000000 31 C 1.396028 2.380242 2.723114 2.395707 1.385010 32 H 5.615573 5.598574 6.415536 7.178365 7.192369 33 H 3.149637 3.674787 4.083418 4.072575 3.594125 34 H 3.193280 3.609459 4.993927 5.875524 5.631569 35 H 2.762413 4.039948 4.997041 5.053798 4.100714 36 H 7.294792 8.305989 9.593723 10.024598 9.210828 37 H 8.335294 9.139566 10.509384 11.159054 10.518840 38 H 10.049172 10.624140 12.009236 12.842784 12.380969 39 H 8.133324 8.164105 9.446242 10.582450 10.566430 40 H 5.880819 6.106253 7.444975 8.456424 8.301190 41 H 2.147088 1.082845 2.147912 3.404941 3.868969 42 H 3.911405 3.405969 2.148340 1.084148 2.164090 43 H 3.411653 3.870090 3.379771 2.164084 1.084407 44 H 2.742117 3.991968 4.930608 4.986957 4.051872 45 H 3.459985 4.486513 5.711446 6.135504 5.431701 46 H 3.321345 3.651376 4.732249 5.437726 5.220739 47 H 4.003934 4.722990 5.634999 5.956005 5.401812 48 H 2.662818 3.187507 3.923652 4.231859 3.844182 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094334 4.161988 0.000000 34 H 4.431065 5.028744 4.975163 0.000000 35 H 2.829649 7.117537 4.765315 3.473886 0.000000 36 H 7.851139 8.754397 8.538583 5.212294 5.205256 37 H 9.142099 8.406943 9.278348 5.630285 6.814947 38 H 11.035535 9.153077 10.906455 7.019322 8.938874 39 H 9.428628 7.388939 9.489378 5.009757 8.078513 40 H 7.113395 6.462031 7.567480 2.739407 5.624335 41 H 3.368911 5.261402 4.239428 3.170854 4.520485 42 H 3.389608 7.958023 4.839538 6.929737 6.060663 43 H 2.135773 7.981649 4.095799 6.552525 4.572859 44 H 2.806976 5.154153 2.675734 3.642070 2.556300 45 H 4.104628 4.599798 3.785850 2.555351 3.024981 46 H 4.245903 7.406754 6.246601 2.638722 3.062198 47 H 4.424123 8.587767 6.821982 3.869912 2.512098 48 H 3.062205 7.870174 5.725895 3.736356 2.475266 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456567 0.000000 39 H 6.301748 4.959168 4.305651 0.000000 40 H 4.763604 4.300034 4.958091 2.472510 0.000000 41 H 8.202386 8.801066 10.081902 7.314862 5.415130 42 H 11.087597 12.242175 13.914304 11.557600 9.474959 43 H 9.723899 11.167438 13.133724 11.531365 9.222995 44 H 6.023407 7.103473 9.054749 8.290103 6.096446 45 H 4.826340 5.526148 7.338607 6.660468 4.587240 46 H 5.802892 6.868033 8.444713 6.372285 4.036969 47 H 5.371035 6.958147 8.858620 7.544384 5.157897 48 H 6.700393 8.105634 9.917249 8.081496 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290402 0.000000 43 H 4.952925 2.522035 0.000000 44 H 4.478241 5.986960 4.530082 0.000000 45 H 4.562550 7.194523 6.083139 1.772330 0.000000 46 H 3.490483 6.392834 6.055984 4.762049 4.404346 47 H 4.891474 6.869908 5.981655 4.903232 4.822835 48 H 3.550747 5.128700 4.541477 4.411757 4.736328 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775094 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303018 0.0724270 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9516918231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000013 0.000027 -0.000040 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000833 0.000001205 -0.000000323 2 9 -0.000000046 0.000001482 0.000000087 3 9 -0.000000343 0.000000463 0.000000016 4 8 -0.000000660 0.000000629 0.000000388 5 7 0.000002300 -0.000000078 -0.000001071 6 7 -0.000000370 -0.000000132 0.000001039 7 7 0.000001259 -0.000000309 0.000000378 8 7 -0.000000903 0.000000412 0.000000106 9 7 0.000000040 -0.000002303 -0.000000650 10 6 0.000001015 -0.000001292 0.000000014 11 6 0.000000427 0.000000378 0.000001017 12 6 -0.000000409 0.000000378 0.000001495 13 6 -0.000000689 0.000000030 -0.000000850 14 6 -0.000000897 0.000001079 0.000000102 15 6 -0.000000068 0.000000390 -0.000000425 16 6 0.000001582 0.000000321 0.000000157 17 6 0.000000350 -0.000000327 0.000000591 18 6 -0.000000051 0.000000020 -0.000000851 19 6 -0.000001135 -0.000001498 -0.000001694 20 6 -0.000000356 -0.000000777 0.000000148 21 6 -0.000000130 -0.000000592 -0.000000319 22 6 0.000000175 -0.000001362 -0.000000234 23 6 -0.000000338 -0.000001220 -0.000000961 24 6 0.000000149 -0.000001515 -0.000000262 25 6 -0.000000607 -0.000000752 -0.000000650 26 6 0.000000317 0.000000325 0.000000773 27 6 -0.000000534 0.000000688 0.000000108 28 6 0.000000195 0.000000271 0.000000436 29 6 -0.000000712 0.000001031 0.000000640 30 6 0.000000013 0.000001392 -0.000000066 31 6 0.000000929 0.000000890 0.000000750 32 1 0.000000961 -0.000001140 0.000000160 33 1 0.000000708 -0.000000078 0.000000695 34 1 0.000000066 -0.000000409 -0.000000755 35 1 0.000000011 0.000000026 0.000000704 36 1 0.000000112 0.000000316 0.000000059 37 1 0.000000098 -0.000000495 -0.000000293 38 1 0.000000020 -0.000001223 -0.000000677 39 1 -0.000000780 -0.000001248 -0.000000931 40 1 -0.000000668 -0.000000412 -0.000000633 41 1 -0.000000010 -0.000000117 -0.000000340 42 1 -0.000000125 0.000001167 0.000000345 43 1 0.000000346 0.000001430 0.000000690 44 1 0.000001239 0.000000259 0.000000915 45 1 0.000000928 0.000000130 0.000000415 46 1 -0.000001001 0.000000420 -0.000000349 47 1 -0.000000877 0.000001068 -0.000000046 48 1 -0.000000697 0.000001081 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001887 RMS 0.000000316 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.06D-10 DEPred=-8.30D-10 R= 9.71D-01 Trust test= 9.71D-01 RLast= 3.23D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00164 0.00290 0.00333 0.00427 0.00736 Eigenvalues --- 0.00880 0.00956 0.01242 0.01345 0.01637 Eigenvalues --- 0.01804 0.01898 0.02042 0.02073 0.02078 Eigenvalues --- 0.02138 0.02147 0.02182 0.02182 0.02191 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02237 Eigenvalues --- 0.02244 0.02261 0.02269 0.02286 0.02419 Eigenvalues --- 0.02484 0.02497 0.03183 0.04523 0.04687 Eigenvalues --- 0.04920 0.05223 0.05459 0.05567 0.05599 Eigenvalues --- 0.05634 0.05923 0.06462 0.06622 0.07021 Eigenvalues --- 0.07380 0.08382 0.08573 0.09733 0.12727 Eigenvalues --- 0.15408 0.15672 0.15784 0.15892 0.15952 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16025 0.16037 0.16219 0.16812 0.18226 Eigenvalues --- 0.18856 0.19521 0.20970 0.22010 0.22062 Eigenvalues --- 0.22492 0.22887 0.23311 0.23387 0.23939 Eigenvalues --- 0.24257 0.24622 0.24759 0.24982 0.24990 Eigenvalues --- 0.25038 0.25131 0.25783 0.25916 0.27085 Eigenvalues --- 0.27773 0.29141 0.29714 0.30044 0.30892 Eigenvalues --- 0.31785 0.33655 0.34457 0.34527 0.34598 Eigenvalues --- 0.34610 0.34677 0.34700 0.34825 0.35328 Eigenvalues --- 0.35419 0.35456 0.35486 0.35493 0.35511 Eigenvalues --- 0.35674 0.35846 0.35970 0.36389 0.36549 Eigenvalues --- 0.40332 0.40461 0.40959 0.41771 0.42432 Eigenvalues --- 0.43020 0.44170 0.45485 0.45830 0.46716 Eigenvalues --- 0.46933 0.46972 0.47458 0.47753 0.47821 Eigenvalues --- 0.48060 0.48276 0.50042 0.51829 0.52304 Eigenvalues --- 0.52482 0.54396 0.54597 0.56881 0.59561 Eigenvalues --- 0.63117 0.68082 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.08681446D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64300347D-03 Quartic linear search produced a step of -0.03632. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 -0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 -0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54068 -0.00000 -0.00000 0.00000 0.00000 2.54068 R9 2.73047 0.00000 -0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 -0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 -0.00000 -0.00000 -0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 -0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 -0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93348 0.00000 -0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 -0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 -0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 -0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 -0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 -0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 -0.00000 0.00000 0.00000 2.61842 R41 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 -0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 -0.00000 0.00001 0.00001 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11208 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 -0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 -0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 -0.00000 0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A11 2.15161 -0.00000 -0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 -0.00000 0.00000 0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89849 0.00000 -0.00000 0.00000 0.00000 1.89849 A17 1.85945 0.00000 -0.00000 -0.00000 -0.00000 1.85945 A18 1.92942 0.00000 -0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 -0.00000 0.00000 0.00000 1.89527 A21 1.91701 -0.00000 0.00000 -0.00001 -0.00001 1.91700 A22 1.92662 -0.00000 -0.00000 0.00000 -0.00000 1.92662 A23 1.87236 -0.00000 -0.00000 -0.00001 -0.00001 1.87235 A24 1.90748 0.00000 0.00000 0.00001 0.00001 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92615 0.00000 0.00000 0.00001 0.00001 1.92616 A27 1.94618 0.00000 -0.00000 0.00000 0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 -0.00000 0.00001 0.00001 1.88485 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90306 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 -0.00000 -0.00000 -0.00000 1.89084 A33 1.92408 0.00000 -0.00000 0.00000 0.00000 1.92408 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 -0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 -0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 -0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 -0.00000 -0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 -0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 -0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 -0.00000 0.00000 0.00000 2.07583 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 -0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 -0.00000 -0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A59 2.09443 0.00000 -0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 -0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A65 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10024 A67 2.14027 0.00000 0.00000 0.00001 0.00001 2.14027 A68 2.04258 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 -0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 -0.00000 0.00000 0.00000 2.08691 A71 2.10174 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 -0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 -0.00000 -0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 0.00000 -0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05321 A83 2.14729 0.00000 -0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 -0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D4 -3.11313 -0.00000 -0.00000 -0.00000 -0.00000 -3.11313 D5 1.28125 0.00000 -0.00000 0.00002 0.00002 1.28127 D6 -0.82326 0.00000 -0.00000 0.00002 0.00002 -0.82324 D7 -2.92265 -0.00000 -0.00000 0.00002 0.00002 -2.92263 D8 0.00240 -0.00000 -0.00000 -0.00001 -0.00001 0.00239 D9 3.11133 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.013511D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964523 7.976933 6.695877 2 9 0 -1.993764 10.815524 2.800088 3 9 0 2.388015 9.358632 -0.035164 4 8 0 1.080968 8.426195 4.480682 5 7 0 1.111592 11.204815 5.090103 6 7 0 2.123567 10.932233 5.938757 7 7 0 2.689362 12.625423 4.551723 8 7 0 -0.489885 7.380833 6.490550 9 7 0 3.765748 4.211906 11.969811 10 6 0 3.042746 11.808912 5.576616 11 6 0 1.465882 12.211295 4.272136 12 6 0 -0.110276 10.434042 5.116559 13 6 0 -0.055153 9.193705 4.184750 14 6 0 -1.353018 8.343202 4.379391 15 6 0 -1.366654 7.119371 3.456409 16 6 0 -1.476261 7.894444 5.808795 17 6 0 -2.183991 7.277390 8.050789 18 6 0 -0.864783 7.031648 7.769283 19 6 0 2.980462 4.691934 11.259667 20 6 0 0.122767 6.436817 8.679324 21 6 0 -0.115470 6.359764 10.059215 22 6 0 0.815414 5.786041 10.908555 23 6 0 2.015123 5.281616 10.386993 24 6 0 2.268616 5.359711 9.011276 25 6 0 1.327928 5.932801 8.170691 26 6 0 0.069556 9.646428 2.735334 27 6 0 1.185956 9.288715 1.978987 28 6 0 1.300809 9.718910 0.666425 29 6 0 0.337360 10.504858 0.054688 30 6 0 -0.781131 10.868673 0.796918 31 6 0 -0.894107 10.438537 2.108586 32 1 0 4.000758 11.864029 6.076327 33 1 0 0.809876 12.608205 3.509885 34 1 0 0.896690 7.978655 5.329826 35 1 0 -2.211444 8.977902 4.142854 36 1 0 -2.733979 7.070099 8.957609 37 1 0 -1.029365 6.766309 10.479661 38 1 0 0.623652 5.733421 11.974786 39 1 0 3.196940 4.969069 8.608394 40 1 0 1.518731 5.986903 7.104750 41 1 0 1.958572 8.674406 2.424230 42 1 0 0.461092 10.822324 -0.974527 43 1 0 -1.567658 11.481688 0.370861 44 1 0 -0.941759 11.084260 4.839901 45 1 0 -0.250772 10.109816 6.149156 46 1 0 -0.486069 6.498859 3.638388 47 1 0 -2.261385 6.517992 3.635963 48 1 0 -1.366094 7.427768 2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917026 0.000000 3 F 8.710090 5.418595 0.000000 4 O 4.634104 4.241139 4.792773 0.000000 5 N 5.441732 3.878008 5.595178 2.844831 0.000000 6 N 5.932595 5.178539 6.183355 3.081107 1.348557 7 N 7.627074 5.317483 5.639350 4.497276 2.190283 8 N 2.553689 5.261013 7.401279 2.756797 4.375937 9 N 9.342716 12.683200 13.134168 9.003073 10.162466 10 C 7.212773 5.836296 6.158296 4.061086 2.081102 11 C 6.590359 4.010517 5.247937 3.810332 1.344468 12 C 4.083914 3.009833 5.825651 2.419679 1.444905 13 C 4.031219 2.881978 4.878928 1.402647 2.495099 14 C 2.845559 3.002853 5.874923 2.437506 3.842947 15 C 3.712512 3.805991 5.594900 2.957664 5.049902 16 C 1.734543 4.225261 7.157397 2.930199 4.262870 17 C 1.713002 6.334385 9.519319 4.972461 5.920404 18 C 2.540604 6.347063 8.769546 4.067629 5.338482 19 C 8.183046 11.567444 12.235288 7.969154 9.163723 20 C 3.979620 7.630084 9.466289 4.743876 6.049304 21 C 4.695144 8.722196 10.823914 6.068083 7.047856 22 C 6.069150 9.946578 11.619013 6.954026 7.956458 23 C 6.759137 10.210603 11.197430 6.756147 7.997355 24 C 6.292588 9.301216 9.891597 5.598224 7.132990 25 C 4.977819 7.982355 8.955230 4.460288 6.109907 26 C 5.261060 2.372397 3.624050 2.357576 3.009875 27 C 6.418435 3.621597 2.346622 2.648291 3.654589 28 C 7.588270 4.075450 1.343147 4.033361 4.670402 29 C 7.835702 3.614951 2.350978 4.946031 5.142449 30 C 6.922938 2.342219 3.607779 4.796168 4.703916 31 C 5.602620 1.352604 4.066225 3.684736 3.674160 32 H 8.000531 6.911396 6.799138 4.784346 3.123217 33 H 6.770916 3.402633 5.061385 4.301761 2.134859 34 H 4.095737 4.775156 5.736854 0.977392 3.242184 35 H 2.843764 2.286320 6.225417 3.355366 4.110838 36 H 2.447638 7.245080 10.599159 6.036198 6.844114 37 H 4.418989 8.735104 11.356063 6.572402 7.302833 38 H 6.765739 10.809889 12.668623 7.976325 8.807559 39 H 7.118187 9.739653 9.727986 5.785072 7.457317 40 H 4.922089 7.360932 7.943713 3.609365 5.608135 41 H 6.555173 4.510722 2.588668 2.249621 3.771899 42 H 8.869396 4.502675 2.595733 5.990408 6.111398 43 H 7.364807 2.554699 4.507724 5.765579 5.433810 44 H 4.146288 2.310794 6.150727 3.359431 2.072048 45 H 3.494644 3.840872 6.765596 2.718808 2.043686 46 H 4.204244 4.648600 5.471165 2.622916 5.177453 47 H 3.462078 4.386239 6.569880 3.940319 5.954646 48 H 4.608874 3.467639 4.877605 3.358664 5.253402 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443765 6.432137 0.000000 9 N 9.177863 11.268270 7.627241 0.000000 10 C 1.320834 1.357194 5.737826 9.955410 0.000000 11 C 2.201402 1.321580 5.663899 11.337275 2.085684 12 C 2.431924 3.599883 3.369575 10.035218 3.470370 13 C 3.293302 4.409503 2.965166 10.001239 4.286441 14 C 4.606663 5.891345 2.475509 10.044096 5.724267 15 C 5.734249 6.925863 3.169085 10.357264 6.777159 16 C 4.712092 6.427660 1.304425 8.888074 5.983176 17 C 6.031053 8.037069 2.305437 7.755986 7.346768 18 C 5.243627 7.367154 1.377548 6.858367 6.549720 19 C 8.245465 10.393340 6.482127 1.162500 9.107817 20 C 5.632288 7.869138 2.461146 5.389698 6.856564 21 C 6.549728 8.801024 3.730702 4.829857 7.730539 22 C 7.272788 9.523557 4.875032 3.508366 8.346590 23 C 7.192220 9.404066 5.085670 2.591193 8.173208 24 C 6.365094 8.535526 4.248331 3.508817 7.347677 25 C 5.532531 7.729271 2.867771 4.830917 6.648196 26 C 4.016736 4.363148 4.421260 11.334524 4.646405 27 C 4.388627 4.473569 5.177129 11.499822 4.768857 28 C 5.472346 5.046924 6.526379 12.812867 5.613593 29 C 6.164045 5.500185 7.201680 13.904146 6.285806 30 C 5.905913 5.406390 6.683359 13.777525 6.192866 31 C 4.901051 4.857225 5.358597 12.559018 5.422542 32 H 2.100242 2.150325 6.358970 9.661437 1.081913 33 H 3.230183 2.148998 6.156229 12.280284 3.145784 34 H 3.255710 5.040989 1.904537 8.155324 4.397423 35 H 5.083010 6.122865 3.320553 10.940877 6.138143 36 H 6.901108 8.926706 3.349462 7.712916 8.201098 37 H 6.922118 9.126806 4.072062 5.633705 8.127102 38 H 8.106235 10.337732 5.833590 3.491103 9.148781 39 H 6.621059 8.679514 4.888204 3.492272 7.483242 40 H 5.116801 7.208209 2.520877 5.645221 6.209155 41 H 4.180539 4.546517 4.919678 10.691020 4.575816 42 H 7.111216 6.225415 8.274998 14.905511 7.110257 43 H 6.702873 6.075357 7.445080 14.691175 6.961522 44 H 3.259880 3.955157 4.079732 10.964739 4.116327 45 H 2.521532 4.186223 2.760629 9.208572 3.749933 46 H 5.635309 6.960771 2.985418 9.629160 6.663777 47 H 6.634470 7.915126 3.468627 10.540274 7.739107 48 H 6.076565 6.932353 4.175699 11.318312 6.976523 11 12 13 14 15 11 C 0.000000 12 C 2.521101 0.000000 13 C 3.380389 1.552334 0.000000 14 C 4.787467 2.541542 1.563872 0.000000 15 C 5.883567 3.914285 2.559956 1.532920 0.000000 16 C 5.445432 2.965580 2.518958 1.503253 2.479208 17 C 7.207163 4.782724 4.811493 3.912241 4.669189 18 C 6.670141 4.379784 4.263668 3.667413 4.342862 19 C 10.375950 8.958920 8.918259 8.913418 9.256388 20 C 7.387276 5.359608 5.275725 4.929672 5.473855 21 C 8.380416 6.405436 6.522591 6.142146 6.763099 22 C 9.260078 7.483851 7.588123 7.339697 7.878685 23 C 9.258163 7.670872 7.619599 7.537172 7.927594 24 C 8.369470 6.824718 6.587470 6.593316 6.867906 25 C 7.391701 5.626484 5.332366 5.231774 5.558163 26 C 3.300004 2.514539 1.523587 2.534766 2.994773 27 C 3.725367 3.582785 2.532740 3.619713 3.661236 28 C 4.386386 4.722951 3.806979 4.766706 4.653706 29 C 4.687468 5.082119 4.350932 5.121835 5.092828 30 C 4.350729 4.392977 3.848372 4.420313 4.633896 31 C 3.659667 3.108426 2.562012 3.123713 3.613418 32 H 3.130702 4.457198 5.211440 6.628630 7.627900 33 H 1.081161 2.855708 3.586436 4.860494 5.904865 34 H 4.399764 2.662402 1.921860 2.469293 3.061174 35 H 4.898394 2.735571 2.167468 1.093475 2.153837 36 H 8.125539 5.740522 5.870774 4.948528 5.668792 37 H 8.625978 6.562000 6.816689 6.309092 7.040205 38 H 10.099654 8.346841 8.550965 8.270925 8.856914 39 H 8.616816 7.279870 6.927646 7.069042 7.210627 40 H 6.838826 5.136498 4.613793 4.607242 4.787309 41 H 4.020830 3.824275 2.724737 3.859920 3.813222 42 H 5.519630 6.130135 5.434800 6.172639 6.056872 43 H 4.995462 5.073774 4.697690 5.095535 5.347039 44 H 2.718327 1.091187 2.188491 2.809734 4.220774 45 H 3.299443 1.091384 2.176331 2.732753 4.175983 46 H 6.069899 4.220411 2.783235 2.168476 1.092512 47 H 6.834540 4.706897 3.511135 2.170071 1.092904 48 H 5.863181 4.236814 2.827302 2.173531 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607046 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025656 2.501337 3.715849 1.402424 22 C 5.975340 4.403111 3.772218 2.451077 2.423374 23 C 6.322699 5.203222 4.267186 1.428694 2.798505 24 C 5.541196 4.942240 3.762461 2.451105 2.423843 25 C 4.158133 3.762429 2.485272 3.716503 1.401839 26 C 3.860721 6.240583 5.748975 10.280304 6.755401 27 C 4.868144 7.229713 6.544266 10.511027 7.359226 28 C 6.122481 8.522539 7.896947 11.845189 8.738791 29 C 6.573678 8.983952 8.545368 12.896808 9.538310 30 C 5.869255 8.214862 7.958871 12.718915 9.087942 31 C 4.528008 6.853205 6.606909 11.479461 7.760308 32 H 6.769558 7.949017 7.063391 8.907692 7.160239 33 H 5.721097 7.615814 7.214218 11.288840 8.079681 34 H 2.422272 4.169653 3.154451 7.092790 3.767673 35 H 2.118899 4.261977 4.330403 9.796654 5.699580 36 H 3.489474 1.080639 2.215285 6.603785 2.939300 37 H 4.825908 2.737478 2.728303 4.581501 2.162681 38 H 6.862878 5.066010 4.646190 2.674069 3.406717 39 H 6.183395 5.881639 4.632055 2.674494 3.407323 40 H 3.779973 4.033670 2.685934 4.590963 2.151841 41 H 4.884844 7.125352 6.264151 9.745219 6.892255 42 H 7.638015 10.050837 9.621922 13.914180 10.608674 43 H 6.515198 8.777088 8.662191 13.614414 9.866044 44 H 3.376297 5.132757 5.001087 9.872135 6.121528 45 H 2.554514 3.921246 3.532271 8.118599 4.475734 46 H 2.763839 4.791485 4.182294 8.565379 5.077949 47 H 2.689282 4.480330 4.393026 9.430393 5.579091 48 H 3.434349 5.703654 5.399136 10.233662 6.521282 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427596 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029672 9.069754 9.021347 7.911969 6.702062 27 C 8.692673 9.599126 9.350878 8.127873 7.044113 28 C 10.075426 10.981999 10.709307 9.464449 8.405318 29 C 10.838700 11.844923 11.698448 10.508224 9.367734 30 C 10.322960 11.429230 11.445688 10.350134 9.120498 31 C 8.969680 10.099883 10.177891 9.134791 7.873259 32 H 7.943781 8.392781 8.114970 7.343051 6.834460 33 H 9.099066 10.063909 10.120580 9.215958 8.157972 34 H 5.100235 5.994696 5.839508 4.721666 3.527322 35 H 6.800815 8.069979 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272170 5.287179 4.290894 37 H 1.085015 2.132624 3.388482 3.874449 3.403367 38 H 2.146629 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410256 2.158191 1.084758 2.147922 40 H 3.396837 3.873491 3.393663 2.142554 1.084234 41 H 8.243313 9.035111 8.655623 7.380549 6.398119 42 H 11.915969 12.911132 12.735720 11.524909 10.406433 43 H 11.054735 12.213208 12.312600 11.262876 10.000596 44 H 7.088361 8.245444 8.554768 7.776718 6.540885 45 H 5.419387 6.517949 6.812125 6.091185 4.901668 46 H 6.433017 7.420060 7.299404 6.144418 4.914547 47 H 6.774079 7.930513 8.086627 7.124360 5.812862 48 H 7.825885 8.928171 8.927573 7.816016 6.534547 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396029 2.380241 2.723114 2.395706 1.385010 32 H 5.615544 5.598531 6.415474 7.178299 7.192312 33 H 3.149623 3.674792 4.083418 4.072557 3.594087 34 H 3.193275 3.609440 4.993907 5.875511 5.631566 35 H 2.762427 4.039957 4.997057 5.053820 4.100743 36 H 7.294792 8.305981 9.593719 10.024605 9.210844 37 H 8.335305 9.139565 10.509385 11.159066 10.518865 38 H 10.049185 10.624138 12.009234 12.842792 12.380991 39 H 8.133329 8.164095 9.446225 10.582441 10.566434 40 H 5.880819 6.106239 7.444958 8.456414 8.301192 41 H 2.147089 1.082845 2.147911 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870089 3.379771 2.164083 1.084407 44 H 2.742139 3.991990 4.930639 4.986995 4.051912 45 H 3.459988 4.486503 5.711441 6.135512 5.431721 46 H 3.321358 3.651381 4.732254 5.437736 5.220755 47 H 4.003940 4.722991 5.635004 5.956015 5.401829 48 H 2.662824 3.187508 3.923657 4.231869 3.844198 31 32 33 34 35 31 C 0.000000 32 H 6.460240 0.000000 33 H 3.094293 4.161989 0.000000 34 H 4.431067 5.028780 4.975183 0.000000 35 H 2.829678 7.117549 4.765304 3.473887 0.000000 36 H 7.851154 8.754441 8.538573 5.212297 5.205249 37 H 9.142125 8.407035 9.278380 5.630300 6.814952 38 H 11.035561 9.153197 10.906506 7.019339 8.938880 39 H 9.428639 7.389043 9.489429 5.009767 8.078515 40 H 7.113402 6.462099 7.567507 2.739411 5.624332 41 H 3.368912 5.261371 4.239448 3.170828 4.520488 42 H 3.389608 7.957948 4.839521 6.929723 6.060687 43 H 2.135773 7.981591 4.095751 6.552525 4.572892 44 H 2.807011 5.154150 2.675738 3.642074 2.556309 45 H 4.104649 4.599791 3.785852 2.555350 3.025014 46 H 4.245922 7.406768 6.246606 2.638708 3.062198 47 H 4.424139 8.587778 6.821967 3.869902 2.512089 48 H 3.062221 7.870166 5.725882 3.736340 2.475269 36 37 38 39 40 36 H 0.000000 37 H 2.305350 0.000000 38 H 4.707839 2.456567 0.000000 39 H 6.301751 4.959169 4.305652 0.000000 40 H 4.763606 4.300034 4.958091 2.472511 0.000000 41 H 8.202370 8.801055 10.081891 7.314845 5.415109 42 H 11.087605 12.242187 13.914311 11.557587 9.474946 43 H 9.723923 11.167471 13.133754 11.531373 9.223000 44 H 6.023376 7.103469 9.054754 8.290110 6.096442 45 H 4.826344 5.526166 7.338624 6.660469 4.587234 46 H 5.802889 6.868021 8.444697 6.372266 4.036953 47 H 5.371041 6.958141 8.858609 7.544371 5.157889 48 H 6.700396 8.105631 9.917241 8.081479 5.697102 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.987000 4.530124 0.000000 45 H 4.562530 7.194531 6.083167 1.772330 0.000000 46 H 3.490481 6.392843 6.056002 4.762058 4.404353 47 H 4.891468 6.869918 5.981675 4.903233 4.822852 48 H 3.550742 5.128711 4.541495 4.411771 4.736342 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303019 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9502636043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000021 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3045 2474. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000260 0.000000685 0.000000305 2 9 0.000000771 0.000000946 0.000000986 3 9 -0.000000228 0.000000428 -0.000000206 4 8 0.000000166 -0.000000246 -0.000000024 5 7 0.000000779 0.000000465 0.000000183 6 7 0.000000683 -0.000000498 0.000000296 7 7 0.000001103 -0.000000149 0.000000645 8 7 -0.000000752 0.000000019 -0.000000436 9 7 -0.000000557 -0.000002124 -0.000001194 10 6 0.000000834 -0.000001064 0.000000298 11 6 0.000000893 -0.000000652 0.000000619 12 6 0.000000155 -0.000000271 0.000000365 13 6 -0.000000126 0.000000858 -0.000000508 14 6 -0.000000010 0.000000597 0.000000055 15 6 -0.000000220 0.000000860 -0.000000081 16 6 0.000000850 0.000000435 0.000000440 17 6 0.000000040 0.000000142 0.000000013 18 6 -0.000000058 -0.000000018 0.000000063 19 6 -0.000000118 -0.000001747 -0.000000813 20 6 -0.000000098 -0.000000526 -0.000000219 21 6 -0.000000150 -0.000000641 -0.000000834 22 6 0.000000324 -0.000001310 -0.000000643 23 6 -0.000000677 -0.000001217 -0.000000809 24 6 -0.000000439 -0.000001217 -0.000000563 25 6 -0.000000786 -0.000000624 -0.000000464 26 6 -0.000000550 0.000000607 0.000000250 27 6 0.000000042 0.000000498 -0.000000312 28 6 -0.000000517 0.000000524 0.000000575 29 6 0.000000013 0.000001092 0.000000246 30 6 0.000000272 0.000001151 0.000000239 31 6 -0.000000167 0.000000685 0.000000896 32 1 0.000000974 -0.000001020 0.000000174 33 1 0.000000838 0.000000216 0.000000634 34 1 -0.000000432 -0.000000465 0.000000479 35 1 -0.000000042 0.000000958 0.000000266 36 1 0.000000064 0.000000189 0.000000109 37 1 0.000000040 -0.000000505 -0.000000203 38 1 0.000000037 -0.000001259 -0.000000594 39 1 -0.000000703 -0.000001322 -0.000000881 40 1 -0.000000603 -0.000000579 -0.000000664 41 1 -0.000000350 0.000000175 -0.000000336 42 1 -0.000000113 0.000001125 0.000000400 43 1 0.000000233 0.000001427 0.000000742 44 1 0.000000551 0.000000652 0.000000435 45 1 0.000000702 0.000000006 0.000000386 46 1 -0.000000868 0.000000580 -0.000000317 47 1 -0.000000907 0.000000993 -0.000000058 48 1 -0.000000631 0.000001142 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001336 RMS 0.000000204 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.82D-11 DEPred=-1.01D-10 R= 3.77D-01 Trust test= 3.77D-01 RLast= 1.14D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00179 0.00290 0.00332 0.00433 0.00730 Eigenvalues --- 0.00804 0.00956 0.01174 0.01341 0.01633 Eigenvalues --- 0.01804 0.01900 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02183 0.02187 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02261 0.02267 0.02294 0.02426 Eigenvalues --- 0.02495 0.02508 0.03236 0.04566 0.04685 Eigenvalues --- 0.04935 0.05195 0.05463 0.05554 0.05622 Eigenvalues --- 0.05770 0.05915 0.06600 0.06852 0.07286 Eigenvalues --- 0.07380 0.08568 0.08629 0.09739 0.12734 Eigenvalues --- 0.15177 0.15594 0.15730 0.15825 0.15953 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16018 0.16041 0.16170 0.16770 0.18061 Eigenvalues --- 0.19122 0.19591 0.20719 0.22000 0.22163 Eigenvalues --- 0.22444 0.22917 0.23311 0.23377 0.23943 Eigenvalues --- 0.24427 0.24581 0.24841 0.24985 0.24995 Eigenvalues --- 0.25103 0.25195 0.25778 0.26016 0.27108 Eigenvalues --- 0.27765 0.29384 0.29793 0.30626 0.31402 Eigenvalues --- 0.33260 0.33628 0.34473 0.34527 0.34582 Eigenvalues --- 0.34657 0.34709 0.34807 0.35325 0.35419 Eigenvalues --- 0.35433 0.35468 0.35486 0.35501 0.35595 Eigenvalues --- 0.35837 0.35965 0.36133 0.36506 0.36586 Eigenvalues --- 0.40325 0.40528 0.41033 0.41834 0.42437 Eigenvalues --- 0.43011 0.44267 0.45502 0.46258 0.46751 Eigenvalues --- 0.46931 0.46956 0.47580 0.47721 0.48000 Eigenvalues --- 0.48079 0.49179 0.50601 0.51886 0.52345 Eigenvalues --- 0.52860 0.54476 0.54676 0.57019 0.59590 Eigenvalues --- 0.63444 0.68211 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.00973394D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78787362D-03 Quartic linear search produced a step of -0.40764. Iteration 1 RMS(Cart)= 0.00004621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 -0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 -0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 -0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 0.00000 2.54840 R8 2.54068 -0.00000 -0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 -0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 -0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 -0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46501 R14 2.60319 0.00000 0.00000 -0.00000 0.00000 2.60319 R15 2.19681 -0.00000 -0.00000 0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 -0.00000 0.00000 0.00000 2.93349 R19 2.06204 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R31 2.77555 -0.00000 -0.00000 0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 0.00000 2.69984 R33 2.65020 -0.00000 -0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 -0.00000 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1.85577 -0.00000 -0.00000 0.00000 -0.00000 1.85577 A3 1.91392 0.00000 -0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 -0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 -0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 -0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89849 -0.00000 -0.00000 -0.00000 -0.00000 1.89849 A17 1.85945 -0.00000 0.00000 -0.00000 -0.00000 1.85945 A18 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.410460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964538 7.976875 6.695849 2 9 0 -1.993772 10.815528 2.800099 3 9 0 2.387991 9.358656 -0.035186 4 8 0 1.080959 8.426186 4.480667 5 7 0 1.111601 11.204780 5.090132 6 7 0 2.123540 10.932180 5.938824 7 7 0 2.689427 12.625341 4.551792 8 7 0 -0.489885 7.380835 6.490539 9 7 0 3.765776 4.211994 11.969828 10 6 0 3.042754 11.808832 5.576706 11 6 0 1.465947 12.211239 4.272165 12 6 0 -0.110283 10.434033 5.116552 13 6 0 -0.055161 9.193699 4.184738 14 6 0 -1.353026 8.343197 4.379377 15 6 0 -1.366668 7.119375 3.456385 16 6 0 -1.476267 7.894428 5.808779 17 6 0 -2.184001 7.277345 8.050763 18 6 0 -0.864785 7.031638 7.769268 19 6 0 2.980486 4.692006 11.259678 20 6 0 0.122772 6.436828 8.679315 21 6 0 -0.115456 6.359806 10.059209 22 6 0 0.815435 5.786102 10.908555 23 6 0 2.015140 5.281668 10.386996 24 6 0 2.268624 5.359732 9.011276 25 6 0 1.327930 5.932803 8.170685 26 6 0 0.069544 9.646430 2.735324 27 6 0 1.185940 9.288723 1.978969 28 6 0 1.300788 9.718929 0.666410 29 6 0 0.337337 10.504884 0.054684 30 6 0 -0.781150 10.868692 0.796923 31 6 0 -0.894121 10.438545 2.108587 32 1 0 4.000749 11.863931 6.076452 33 1 0 0.809977 12.608157 3.509886 34 1 0 0.896683 7.978654 5.329816 35 1 0 -2.211451 8.977901 4.142848 36 1 0 -2.733991 7.070032 8.957578 37 1 0 -1.029349 6.766361 10.479651 38 1 0 0.623680 5.733506 11.974789 39 1 0 3.196945 4.969083 8.608397 40 1 0 1.518725 5.986882 7.104741 41 1 0 1.958559 8.674410 2.424203 42 1 0 0.461065 10.822358 -0.974528 43 1 0 -1.567678 11.481713 0.370874 44 1 0 -0.941745 11.084271 4.839873 45 1 0 -0.250815 10.109807 6.149144 46 1 0 -0.486080 6.498863 3.638348 47 1 0 -2.261395 6.517991 3.635942 48 1 0 -1.366120 7.427782 2.408064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917032 0.000000 3 F 8.710093 5.418594 0.000000 4 O 4.634108 4.241136 4.792782 0.000000 5 N 5.441747 3.878030 5.595197 2.844815 0.000000 6 N 5.932576 5.178558 6.183422 3.081104 1.348558 7 N 7.627092 5.317537 5.639367 4.497236 2.190282 8 N 2.553689 5.261002 7.401285 2.756790 4.375894 9 N 9.342715 12.683177 13.134183 9.003065 10.162377 10 C 7.212762 5.836334 6.158360 4.061063 2.081102 11 C 6.590393 4.010567 5.247920 3.810291 1.344467 12 C 4.083941 3.009821 5.825651 2.419681 1.444905 13 C 4.031230 2.881973 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874924 2.437505 3.842944 15 C 3.712496 3.805985 5.594901 2.957666 5.049900 16 C 1.734544 4.225257 7.157400 2.930196 4.262856 17 C 1.713002 6.334383 9.519325 4.972463 5.920395 18 C 2.540603 6.347053 8.769554 4.067626 5.338444 19 C 8.183044 11.567421 12.235302 7.969146 9.163637 20 C 3.979619 7.630069 9.466299 4.743870 6.049246 21 C 4.695144 8.722168 10.823916 6.068069 7.047777 22 C 6.069150 9.946549 11.619017 6.954013 7.956370 23 C 6.759135 10.210583 11.197443 6.756139 7.997275 24 C 6.292585 9.301207 9.891618 5.598223 7.132927 25 C 4.977816 7.982349 8.955251 4.460290 6.109856 26 C 5.261067 2.372395 3.624050 2.357579 3.009894 27 C 6.418440 3.621597 2.346622 2.648299 3.654605 28 C 7.588273 4.075449 1.343147 4.033369 4.670424 29 C 7.835705 3.614951 2.350978 4.946037 5.142478 30 C 6.922941 2.342220 3.607779 4.796172 4.703947 31 C 5.602625 1.352604 4.066225 3.684738 3.674187 32 H 8.000506 6.911435 6.799228 4.784328 3.123217 33 H 6.770974 3.402694 5.061315 4.301712 2.134859 34 H 4.095739 4.775150 5.736868 0.977392 3.242148 35 H 2.843766 2.286314 6.225417 3.355365 4.110841 36 H 2.447639 7.245082 10.599165 6.036201 6.844111 37 H 4.418989 8.735067 11.356056 6.572383 7.302749 38 H 6.765739 10.809854 12.668623 7.976308 8.807463 39 H 7.118184 9.739651 9.728015 5.785077 7.457262 40 H 4.922085 7.360938 7.943742 3.609378 5.608106 41 H 6.555180 4.510721 2.588668 2.249631 3.771908 42 H 8.869397 4.502675 2.595733 5.990414 6.111428 43 H 7.364809 2.554700 4.507724 5.765582 5.433842 44 H 4.146354 2.310771 6.150698 3.359431 2.072048 45 H 3.494650 3.840839 6.765608 2.718826 2.043685 46 H 4.204234 4.648591 5.471156 2.622915 5.177443 47 H 3.462049 4.386238 6.569883 3.940318 5.954643 48 H 4.608855 3.467630 4.877611 3.358674 5.253409 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443695 6.432075 0.000000 9 N 9.177737 11.268105 7.627241 0.000000 10 C 1.320834 1.357194 5.737751 9.955236 0.000000 11 C 2.201402 1.321580 5.663855 11.337158 2.085684 12 C 2.431923 3.599883 3.369562 10.035188 3.470369 13 C 3.293307 4.409496 2.965161 10.001228 4.286440 14 C 4.606650 5.891342 2.475511 10.044098 5.724256 15 C 5.734243 6.925856 3.169101 10.357295 6.777151 16 C 4.712055 6.427640 1.304425 8.888074 5.983140 17 C 6.031005 8.037049 2.305437 7.755984 7.346721 18 C 5.243553 7.367095 1.377548 6.858366 6.549639 19 C 8.245339 10.393183 6.482126 1.162500 9.107648 20 C 5.632189 7.869043 2.461146 5.389698 6.856449 21 C 6.549602 8.800906 3.730698 4.829857 7.730395 22 C 7.272653 9.523417 4.875028 3.508366 8.346427 23 C 7.192098 9.403925 5.085669 2.591193 8.173051 24 C 6.364997 8.535405 4.248334 3.508817 7.347546 25 C 5.532447 7.729173 2.867776 4.830918 6.648088 26 C 4.016773 4.363170 4.421257 11.334517 4.646441 27 C 4.388678 4.473579 5.177131 11.499826 4.768901 28 C 5.472408 5.046953 6.526382 12.812874 5.613657 29 C 6.164106 5.500240 7.201680 13.904147 6.285880 30 C 5.905964 5.406456 6.683356 13.777517 6.192934 31 C 4.901088 4.857277 5.358591 12.559006 5.422593 32 H 2.100242 2.150325 6.358884 9.661224 1.081913 33 H 3.230183 2.148998 6.156202 12.280184 3.145784 34 H 3.255669 5.040927 1.904530 8.155316 4.397367 35 H 5.082999 6.122879 3.320551 10.940874 6.138142 36 H 6.901062 8.926693 3.349461 7.712911 8.201055 37 H 6.921984 9.126689 4.072053 5.633706 8.126956 38 H 8.106088 10.337581 5.833585 3.491102 9.148605 39 H 6.620978 8.679395 4.888209 3.492273 7.483121 40 H 5.116751 7.208136 2.520885 5.645222 6.209078 41 H 4.180587 4.546499 4.919684 10.691031 4.575845 42 H 7.111281 6.225476 8.274999 14.905515 7.110338 43 H 6.702921 6.075435 7.445075 14.691164 6.961594 44 H 3.259877 3.955160 4.079744 10.964725 4.116326 45 H 2.521526 4.186223 2.760614 9.208559 3.749929 46 H 5.635300 6.960743 2.985445 9.629206 6.663758 47 H 6.634455 7.915121 3.468641 10.540307 7.739093 48 H 6.076578 6.932362 4.175715 11.318347 6.976536 11 12 13 14 15 11 C 0.000000 12 C 2.521102 0.000000 13 C 3.380378 1.552334 0.000000 14 C 4.787468 2.541541 1.563871 0.000000 15 C 5.883561 3.914284 2.559956 1.532920 0.000000 16 C 5.445426 2.965583 2.518959 1.503254 2.479209 17 C 7.207166 4.782738 4.811499 3.912242 4.669186 18 C 6.670106 4.379779 4.263667 3.667414 4.342873 19 C 10.375839 8.958891 8.918249 8.913420 9.256417 20 C 7.387212 5.359593 5.275719 4.929674 5.473875 21 C 8.380333 6.405405 6.522576 6.142142 6.763118 22 C 9.259980 7.483817 7.588107 7.339695 7.878708 23 C 9.258063 7.670846 7.619589 7.537174 7.927621 24 C 8.369385 6.824705 6.587469 6.593322 6.867933 25 C 7.391635 5.626478 5.332369 5.231781 5.558187 26 C 3.300010 2.514538 1.523587 2.534765 2.994769 27 C 3.725352 3.582786 2.532742 3.619714 3.661235 28 C 4.386382 4.722950 3.806980 4.766706 4.653704 29 C 4.687489 5.082115 4.350932 5.121834 5.092826 30 C 4.350768 4.392970 3.848371 4.420311 4.633892 31 C 3.659704 3.108419 2.562010 3.123710 3.613413 32 H 3.130702 4.457197 5.211442 6.628616 7.627892 33 H 1.081161 2.855708 3.586420 4.860502 5.904860 34 H 4.399711 2.662395 1.921860 2.469295 3.061187 35 H 4.898413 2.735566 2.167467 1.093475 2.153836 36 H 8.125551 5.740542 5.870783 4.948528 5.668786 37 H 8.625896 6.561961 6.816667 6.309082 7.040218 38 H 10.099547 8.346800 8.550944 8.270921 8.856937 39 H 8.616733 7.279864 6.927650 7.069052 7.210656 40 H 6.838778 5.136508 4.613807 4.607253 4.787331 41 H 4.020794 3.824280 2.724740 3.859922 3.813223 42 H 5.519652 6.130130 5.434800 6.172639 6.056871 43 H 4.995515 5.073765 4.697689 5.095533 5.347035 44 H 2.718332 1.091187 2.188491 2.809750 4.220782 45 H 3.299445 1.091384 2.176333 2.732738 4.175975 46 H 6.069874 4.220411 2.783231 2.168476 1.092512 47 H 6.834540 4.706896 3.511135 2.170071 1.092905 48 H 5.863185 4.236812 2.827304 2.173530 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607044 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423374 23 C 6.322698 5.203220 4.267185 1.428694 2.798505 24 C 5.541198 4.942235 3.762460 2.451105 2.423843 25 C 4.158135 3.762424 2.485271 3.716503 1.401838 26 C 3.860721 6.240587 5.748974 10.280297 6.755398 27 C 4.868146 7.229719 6.544270 10.511030 7.359230 28 C 6.122482 8.522544 7.896951 11.845195 8.738795 29 C 6.573678 8.983954 8.545370 12.896808 9.538310 30 C 5.869254 8.214863 7.958868 12.718907 9.087937 31 C 4.528007 6.853206 6.606904 11.479449 7.760301 32 H 6.769514 7.948951 7.063294 8.907485 7.160101 33 H 5.721107 7.615841 7.214203 11.288748 8.079637 34 H 2.422270 4.169653 3.154447 7.092781 3.767666 35 H 2.118899 4.261976 4.330400 9.796650 5.699577 36 H 3.489475 1.080639 2.215284 6.603780 2.939298 37 H 4.825901 2.737485 2.728301 4.581502 2.162680 38 H 6.862874 5.066013 4.646190 2.674068 3.406717 39 H 6.183398 5.881633 4.632054 2.674494 3.407323 40 H 3.779977 4.033662 2.685932 4.590963 2.151841 41 H 4.884849 7.125361 6.264159 9.745229 6.892264 42 H 7.638016 10.050840 9.621923 13.914183 10.608675 43 H 6.515196 8.777088 8.662186 13.614403 9.866037 44 H 3.376328 5.132807 5.001111 9.872124 6.121539 45 H 2.554503 3.921251 3.532264 8.118585 4.475723 46 H 2.763845 4.791490 4.182316 8.565423 5.077981 47 H 2.689280 4.480318 4.393033 9.430423 5.579108 48 H 3.434349 5.703650 5.399146 10.233695 6.521302 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029658 9.069741 9.021340 7.911972 6.702067 27 C 8.692668 9.599122 9.350882 8.127885 7.044126 28 C 10.075422 10.981996 10.709312 9.464464 8.405333 29 C 10.838690 11.844914 11.698448 10.508234 9.367746 30 C 10.322943 11.429214 11.445680 10.350138 9.120504 31 C 8.969661 10.099863 10.177880 9.134791 7.873262 32 H 7.943608 8.392584 8.114779 7.342891 6.834330 33 H 9.099008 10.063835 10.120499 9.215888 8.157921 34 H 5.100221 5.994682 5.839499 4.721665 3.527324 35 H 6.800804 8.069969 8.397356 7.540809 6.166304 36 H 2.928265 4.248907 5.272165 5.287170 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396837 3.873491 3.393663 2.142554 1.084234 41 H 8.243315 9.035114 8.655632 7.380566 6.398137 42 H 11.915960 12.911124 12.735723 11.524922 10.406446 43 H 11.054715 12.213188 12.312590 11.262878 10.000600 44 H 7.088356 8.245434 8.554762 7.776723 6.540899 45 H 5.419358 6.517922 6.812112 6.091188 4.901675 46 H 6.433052 7.420100 7.299446 6.144458 4.914583 47 H 6.774100 7.930539 8.086655 7.124384 5.812881 48 H 7.825903 8.928194 8.927603 7.816048 6.534575 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615587 5.598590 6.415557 7.178390 7.192391 33 H 3.149605 3.674738 4.083367 4.072538 3.594105 34 H 3.193278 3.609450 4.993917 5.875519 5.631569 35 H 2.762425 4.039957 4.997056 5.053819 4.100740 36 H 7.294798 8.305988 9.593724 10.024608 9.210847 37 H 8.335284 9.139552 10.509371 11.159047 10.518838 38 H 10.049167 10.624129 12.009225 12.842777 12.380968 39 H 8.133339 8.164113 9.446248 10.582460 10.566446 40 H 5.880835 6.106263 7.444983 8.456437 8.301209 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742119 3.991968 4.930609 4.986960 4.051877 45 H 3.459987 4.486514 5.711447 6.135507 5.431707 46 H 3.321347 3.651371 4.732244 5.437726 5.220745 47 H 4.003939 4.722991 5.635004 5.956017 5.401830 48 H 2.662823 3.187512 3.923660 4.231869 3.844194 31 32 33 34 35 31 C 0.000000 32 H 6.460296 0.000000 33 H 3.094318 4.161989 0.000000 34 H 4.431067 5.028724 4.975134 0.000000 35 H 2.829674 7.117543 4.765336 3.473886 0.000000 36 H 7.851157 8.754375 8.538611 5.212297 5.205250 37 H 9.142097 8.406859 9.278326 5.630280 6.814935 38 H 11.035535 9.152983 10.906425 7.019322 8.938868 39 H 9.428646 7.388896 9.489356 5.009772 8.078521 40 H 7.113416 6.462007 7.567469 2.739425 5.624341 41 H 3.368912 5.261417 4.239376 3.170842 4.520490 42 H 3.389608 7.958049 4.839502 6.929731 6.060685 43 H 2.135773 7.981673 4.095793 6.552527 4.572889 44 H 2.806982 5.154148 2.675747 3.642076 2.556324 45 H 4.104633 4.599786 3.785857 2.555359 3.024984 46 H 4.245911 7.406750 6.246578 2.638727 3.062198 47 H 4.424138 8.587760 6.821975 3.869911 2.512092 48 H 3.062215 7.870183 5.725879 3.736359 2.475264 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763592 4.300033 4.958091 2.472513 0.000000 41 H 8.202379 8.801050 10.081890 7.314869 5.415136 42 H 11.087608 12.242167 13.914297 11.557609 9.474970 43 H 9.723924 11.167440 13.133727 11.531383 9.223016 44 H 6.023434 7.103458 9.054737 8.290118 6.096467 45 H 4.826354 5.526123 7.338589 6.660482 4.587259 46 H 5.802891 6.868051 8.444737 6.372306 4.036985 47 H 5.371024 6.958159 8.858636 7.544396 5.157902 48 H 6.700388 8.105641 9.917263 8.081516 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478242 5.986963 4.530089 0.000000 45 H 4.562552 7.194526 6.083146 1.772331 0.000000 46 H 3.490474 6.392833 6.055992 4.762065 4.404357 47 H 4.891469 6.869920 5.981677 4.903248 4.822837 48 H 3.550750 5.128711 4.541489 4.411768 4.736332 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303018 0.0724271 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9515149732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000056 -0.000007 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2360 1273. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000170 0.000000761 0.000000275 2 9 0.000000264 0.000001063 0.000000729 3 9 -0.000000398 0.000000442 -0.000000084 4 8 -0.000000032 0.000000242 -0.000000293 5 7 0.000000962 -0.000000191 0.000000057 6 7 0.000000541 -0.000000428 0.000000295 7 7 0.000001000 -0.000000327 0.000000375 8 7 -0.000000463 0.000000015 -0.000000233 9 7 -0.000000522 -0.000002076 -0.000001235 10 6 0.000000893 -0.000000899 0.000000331 11 6 0.000000832 -0.000000122 0.000000837 12 6 0.000000323 0.000000211 0.000000378 13 6 -0.000000120 0.000000426 -0.000000026 14 6 -0.000000162 0.000000563 0.000000029 15 6 -0.000000429 0.000000834 -0.000000059 16 6 0.000000243 0.000000499 0.000000178 17 6 0.000000040 0.000000305 0.000000030 18 6 -0.000000094 -0.000000209 -0.000000120 19 6 -0.000000287 -0.000001797 -0.000000834 20 6 -0.000000169 -0.000000568 -0.000000307 21 6 -0.000000086 -0.000000692 -0.000000503 22 6 0.000000016 -0.000001189 -0.000000619 23 6 -0.000000417 -0.000001313 -0.000000800 24 6 -0.000000500 -0.000001152 -0.000000694 25 6 -0.000000461 -0.000000698 -0.000000539 26 6 0.000000027 0.000000504 0.000000381 27 6 -0.000000176 0.000000418 -0.000000016 28 6 -0.000000220 0.000000589 0.000000248 29 6 -0.000000055 0.000000971 0.000000322 30 6 0.000000156 0.000001154 0.000000445 31 6 0.000000245 0.000000926 0.000000560 32 1 0.000001015 -0.000001065 0.000000163 33 1 0.000000913 0.000000129 0.000000684 34 1 -0.000000290 -0.000000408 0.000000103 35 1 -0.000000169 0.000000848 0.000000371 36 1 0.000000026 0.000000218 0.000000090 37 1 0.000000059 -0.000000515 -0.000000171 38 1 -0.000000007 -0.000001261 -0.000000547 39 1 -0.000000632 -0.000001333 -0.000000932 40 1 -0.000000535 -0.000000579 -0.000000597 41 1 -0.000000282 0.000000089 -0.000000182 42 1 -0.000000093 0.000001108 0.000000419 43 1 0.000000227 0.000001425 0.000000757 44 1 0.000000444 0.000000397 0.000000703 45 1 0.000000774 0.000000068 0.000000363 46 1 -0.000000812 0.000000543 -0.000000243 47 1 -0.000000818 0.000001017 -0.000000119 48 1 -0.000000601 0.000001062 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000061 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 22 24 DE= -2.41D-11 DEPred=-1.41D-12 R= 1.71D+01 Trust test= 1.71D+01 RLast= 1.62D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00175 0.00302 0.00332 0.00421 0.00700 Eigenvalues --- 0.00818 0.00963 0.01201 0.01341 0.01630 Eigenvalues --- 0.01805 0.01899 0.02043 0.02074 0.02079 Eigenvalues --- 0.02138 0.02148 0.02182 0.02183 0.02189 Eigenvalues --- 0.02195 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02298 0.02426 Eigenvalues --- 0.02495 0.02506 0.03250 0.04566 0.04688 Eigenvalues --- 0.04966 0.05148 0.05461 0.05549 0.05614 Eigenvalues --- 0.05848 0.05937 0.06610 0.06907 0.07259 Eigenvalues --- 0.07371 0.08514 0.08581 0.09703 0.12654 Eigenvalues --- 0.14754 0.15576 0.15735 0.15872 0.15954 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16016 0.16043 0.16138 0.16764 0.18248 Eigenvalues --- 0.19011 0.19543 0.20766 0.22005 0.22166 Eigenvalues --- 0.22459 0.22935 0.23282 0.23399 0.23941 Eigenvalues --- 0.24432 0.24573 0.24849 0.24990 0.25002 Eigenvalues --- 0.25122 0.25146 0.25791 0.26025 0.27177 Eigenvalues --- 0.27791 0.29407 0.29799 0.30566 0.31495 Eigenvalues --- 0.33025 0.33570 0.34456 0.34514 0.34560 Eigenvalues --- 0.34647 0.34712 0.34810 0.35328 0.35419 Eigenvalues --- 0.35436 0.35468 0.35485 0.35499 0.35612 Eigenvalues --- 0.35841 0.35966 0.36016 0.36562 0.36595 Eigenvalues --- 0.40339 0.40488 0.41037 0.41839 0.42436 Eigenvalues --- 0.43023 0.44278 0.45499 0.46128 0.46731 Eigenvalues --- 0.46857 0.46962 0.47555 0.47637 0.48037 Eigenvalues --- 0.48130 0.49122 0.49902 0.51832 0.52377 Eigenvalues --- 0.52592 0.54380 0.54696 0.57030 0.59556 Eigenvalues --- 0.63211 0.68236 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.40768161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75447577D-03 Quartic linear search produced a step of -0.25203. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 -0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 -0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 -0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 -0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 -0.00000 0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 -0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 -0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 -0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 -0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 -0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 -0.00000 0.00000 0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 -0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 -0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 -0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 0.00000 2.59102 R30 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 0.00000 2.77555 R32 2.69984 0.00000 -0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 -0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 -0.00000 0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 -0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 -0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61860 -0.00000 -0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 -0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 -0.00000 0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 -0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 -0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 -0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 -0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89849 A17 1.85945 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 -0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 0.00000 -0.00000 0.00000 0.00000 1.89527 A21 1.91700 -0.00000 -0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 -0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 -0.00000 -0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92408 0.00000 -0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 -0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 -0.00000 0.00000 -0.00000 1.89649 A37 1.89619 0.00000 -0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 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0.00000 0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 -0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 -0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 -0.00000 -0.00000 0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 -0.00000 -0.00000 0.00000 0.00000 1.04539 D54 1.00744 -0.00000 0.00000 0.00001 0.00001 1.00745 D55 3.10237 0.00000 0.00000 0.00001 0.00001 3.10237 D56 -1.09028 0.00000 0.00000 0.00001 0.00001 -1.09028 D57 -1.13022 0.00000 0.00000 0.00001 0.00001 -1.13021 D58 0.96471 0.00000 0.00000 0.00001 0.00001 0.96472 D59 3.05525 0.00000 0.00000 0.00001 0.00001 3.05525 D60 3.08714 0.00000 0.00000 0.00001 0.00001 3.08715 D61 -1.10112 0.00000 0.00000 0.00001 0.00001 -1.10111 D62 0.98942 0.00000 0.00000 0.00001 0.00001 0.98943 D63 2.36334 -0.00000 -0.00001 -0.00001 -0.00002 2.36332 D64 -0.80566 -0.00000 -0.00001 -0.00001 -0.00002 -0.80568 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-0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.760305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964526 7.976907 6.695861 2 9 0 -1.993770 10.815522 2.800098 3 9 0 2.387999 9.358655 -0.035181 4 8 0 1.080966 8.426191 4.480673 5 7 0 1.111595 11.204797 5.090118 6 7 0 2.123544 10.932214 5.938802 7 7 0 2.689396 12.625379 4.551762 8 7 0 -0.489881 7.380831 6.490543 9 7 0 3.765755 4.211943 11.969824 10 6 0 3.042744 11.808877 5.576674 11 6 0 1.465920 12.211260 4.272146 12 6 0 -0.110281 10.434036 5.116553 13 6 0 -0.055155 9.193701 4.184741 14 6 0 -1.353018 8.343196 4.379381 15 6 0 -1.366655 7.119369 3.456394 16 6 0 -1.476259 7.894434 5.808785 17 6 0 -2.183992 7.277372 8.050775 18 6 0 -0.864781 7.031644 7.769275 19 6 0 2.980470 4.691965 11.259676 20 6 0 0.122772 6.436824 8.679320 21 6 0 -0.115457 6.359798 10.059214 22 6 0 0.815429 5.786083 10.908558 23 6 0 2.015130 5.281640 10.386997 24 6 0 2.268614 5.359708 9.011277 25 6 0 1.327925 5.932790 8.170688 26 6 0 0.069549 9.646429 2.735327 27 6 0 1.185947 9.288722 1.978973 28 6 0 1.300795 9.718926 0.666414 29 6 0 0.337342 10.504877 0.054685 30 6 0 -0.781147 10.868685 0.796922 31 6 0 -0.894117 10.438540 2.108587 32 1 0 4.000743 11.863990 6.076411 33 1 0 0.809938 12.608167 3.509873 34 1 0 0.896687 7.978653 5.329818 35 1 0 -2.211445 8.977895 4.142848 36 1 0 -2.733980 7.070073 8.957594 37 1 0 -1.029346 6.766359 10.479658 38 1 0 0.623674 5.733484 11.974791 39 1 0 3.196932 4.969052 8.608396 40 1 0 1.518720 5.986872 7.104745 41 1 0 1.958567 8.674412 2.424208 42 1 0 0.461070 10.822350 -0.974528 43 1 0 -1.567676 11.481702 0.370871 44 1 0 -0.941754 11.084264 4.839883 45 1 0 -0.250794 10.109810 6.149147 46 1 0 -0.486069 6.498856 3.638368 47 1 0 -2.261385 6.517988 3.635947 48 1 0 -1.366097 7.427773 2.408072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917019 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634103 4.241136 4.792783 0.000000 5 N 5.441732 3.878017 5.595189 2.844822 0.000000 6 N 5.932574 5.178548 6.183405 3.081113 1.348558 7 N 7.627076 5.317514 5.639359 4.497252 2.190282 8 N 2.553689 5.261004 7.401287 2.756794 4.375915 9 N 9.342715 12.683188 13.134192 9.003075 10.162427 10 C 7.212757 5.836317 6.158344 4.061077 2.081101 11 C 6.590371 4.010544 5.247919 3.810304 1.344467 12 C 4.083921 3.009821 5.825651 2.419680 1.444906 13 C 4.031222 2.881972 4.878930 1.402647 2.495100 14 C 2.845558 3.002848 5.874924 2.437504 3.842945 15 C 3.712507 3.805988 5.594902 2.957665 5.049901 16 C 1.734544 4.225254 7.157400 2.930195 4.262860 17 C 1.713002 6.334375 9.519324 4.972460 5.920393 18 C 2.540604 6.347052 8.769555 4.067628 5.338459 19 C 8.183045 11.567431 12.235310 7.969155 9.163684 20 C 3.979620 7.630072 9.466302 4.743875 6.049274 21 C 4.695144 8.722173 10.823920 6.068074 7.047807 22 C 6.069150 9.946556 11.619022 6.954019 7.956407 23 C 6.759136 10.210591 11.197449 6.756147 7.997318 24 C 6.292586 9.301213 9.891624 5.598232 7.132969 25 C 4.977817 7.982353 8.955255 4.460297 6.109891 26 C 5.261060 2.372395 3.624050 2.357579 3.009886 27 C 6.418436 3.621596 2.346622 2.648299 3.654600 28 C 7.588269 4.075449 1.343147 4.033369 4.670415 29 C 7.835699 3.614951 2.350978 4.946038 5.142465 30 C 6.922933 2.342220 3.607779 4.796172 4.703933 31 C 5.602616 1.352604 4.066224 3.684737 3.674174 32 H 8.000506 6.911418 6.799206 4.784343 3.123217 33 H 6.770943 3.402666 5.061325 4.301724 2.134858 34 H 4.095735 4.775149 5.736866 0.977392 3.242167 35 H 2.843762 2.286314 6.225415 3.355365 4.110840 36 H 2.447639 7.245071 10.599164 6.036198 6.844104 37 H 4.418989 8.735071 11.356059 6.572387 7.302773 38 H 6.765739 10.809862 12.668628 7.976314 8.807500 39 H 7.118184 9.739657 9.728022 5.785086 7.457307 40 H 4.922085 7.360939 7.943746 3.609385 5.608138 41 H 6.555179 4.510721 2.588667 2.249632 3.771908 42 H 8.869392 4.502675 2.595733 5.990415 6.111414 43 H 7.364800 2.554701 4.507724 5.765581 5.433826 44 H 4.146315 2.310776 6.150710 3.359431 2.072049 45 H 3.494640 3.840850 6.765603 2.718816 2.043684 46 H 4.204241 4.648597 5.471168 2.622918 5.177450 47 H 3.462069 4.386235 6.569881 3.940319 5.954644 48 H 4.608867 3.467636 4.877605 3.358666 5.253403 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443729 6.432103 0.000000 9 N 9.177806 11.268190 7.627242 0.000000 10 C 1.320834 1.357194 5.737785 9.955326 0.000000 11 C 2.201402 1.321580 5.663875 11.337220 2.085684 12 C 2.431923 3.599884 3.369570 10.035209 3.470369 13 C 3.293310 4.409499 2.965165 10.001239 4.286444 14 C 4.606658 5.891343 2.475511 10.044099 5.724262 15 C 5.734250 6.925859 3.169093 10.357280 6.777157 16 C 4.712069 6.427646 1.304424 8.888074 5.983153 17 C 6.031017 8.037051 2.305437 7.755984 7.346733 18 C 5.243583 7.367118 1.377548 6.858367 6.549672 19 C 8.245406 10.393261 6.482127 1.162500 9.107734 20 C 5.632234 7.869086 2.461146 5.389698 6.856501 21 C 6.549649 8.800951 3.730699 4.829857 7.730450 22 C 7.272709 9.523475 4.875029 3.508365 8.346494 23 C 7.192160 9.403994 5.085670 2.591193 8.173128 24 C 6.365058 8.535474 4.248333 3.508817 7.347622 25 C 5.532501 7.729229 2.867774 4.830918 6.648151 26 C 4.016764 4.363162 4.421260 11.334528 4.646431 27 C 4.388668 4.473576 5.177134 11.499835 4.768892 28 C 5.472392 5.046941 6.526384 12.812884 5.613639 29 C 6.164088 5.500217 7.201682 13.904157 6.285855 30 C 5.905946 5.406428 6.683358 13.777528 6.192910 31 C 4.901075 4.857256 5.358593 12.559017 5.422575 32 H 2.100242 2.150325 6.358924 9.661333 1.081913 33 H 3.230183 2.148998 6.156213 12.280237 3.145784 34 H 3.255696 5.040956 1.904533 8.155326 4.397398 35 H 5.083005 6.122875 3.320552 10.940877 6.138144 36 H 6.901070 8.926690 3.349461 7.712911 8.201062 37 H 6.922025 9.126725 4.072055 5.633705 8.127001 38 H 8.106143 10.337639 5.833587 3.491101 9.148672 39 H 6.621042 8.679471 4.888208 3.492273 7.483202 40 H 5.116799 7.208188 2.520882 5.645223 6.209137 41 H 4.180581 4.546508 4.919687 10.691040 4.575844 42 H 7.111261 6.225450 8.275001 14.905525 7.110311 43 H 6.702903 6.075402 7.445077 14.691175 6.961566 44 H 3.259876 3.955161 4.079740 10.964739 4.116326 45 H 2.521523 4.186221 2.760622 9.208571 3.749926 46 H 5.635312 6.960758 2.985431 9.629182 6.663773 47 H 6.634466 7.915123 3.468637 10.540293 7.739102 48 H 6.076575 6.932355 4.175707 11.318329 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521102 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787466 2.541541 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532920 0.000000 16 C 5.445425 2.965579 2.518958 1.503253 2.479210 17 C 7.207159 4.782726 4.811495 3.912241 4.669191 18 C 6.670119 4.379780 4.263668 3.667414 4.342869 19 C 10.375896 8.958910 8.918259 8.913420 9.256402 20 C 7.387242 5.359601 5.275724 4.929674 5.473866 21 C 8.380364 6.405415 6.522582 6.142143 6.763111 22 C 9.260021 7.483831 7.588115 7.339696 7.878698 23 C 9.258113 7.670863 7.619598 7.537174 7.927608 24 C 8.369435 6.824721 6.587477 6.593321 6.867919 25 C 7.391675 5.626490 5.332375 5.231780 5.558174 26 C 3.300004 2.514538 1.523587 2.534764 2.994771 27 C 3.725353 3.582787 2.532741 3.619714 3.661236 28 C 4.386377 4.722950 3.806979 4.766706 4.653706 29 C 4.687474 5.082115 4.350931 5.121834 5.092828 30 C 4.350747 4.392971 3.848370 4.420311 4.633895 31 C 3.659685 3.108420 2.562010 3.123710 3.613415 32 H 3.130702 4.457198 5.211446 6.628624 7.627901 33 H 1.081161 2.855708 3.586420 4.860494 5.904855 34 H 4.399733 2.662400 1.921860 2.469291 3.061177 35 H 4.898405 2.735569 2.167467 1.093475 2.153836 36 H 8.125539 5.740526 5.870777 4.948528 5.668792 37 H 8.625920 6.561968 6.816672 6.309085 7.040215 38 H 10.099589 8.346814 8.550952 8.270922 8.856928 39 H 8.616788 7.279882 6.927659 7.069049 7.210639 40 H 6.838816 5.136518 4.613812 4.607250 4.787317 41 H 4.020804 3.824281 2.724741 3.859922 3.813222 42 H 5.519636 6.130130 5.434799 6.172638 6.056873 43 H 4.995489 5.073766 4.697688 5.095533 5.347038 44 H 2.718333 1.091187 2.188492 2.809743 4.220779 45 H 3.299444 1.091384 2.176332 2.732745 4.175979 46 H 6.069884 4.220413 2.783235 2.168476 1.092512 47 H 6.834537 4.706896 3.511134 2.170071 1.092905 48 H 5.863177 4.236810 2.827300 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607044 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025658 2.501336 3.715849 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203220 4.267185 1.428694 2.798505 24 C 5.541197 4.942236 3.762460 2.451105 2.423843 25 C 4.158134 3.762424 2.485271 3.716503 1.401838 26 C 3.860720 6.240583 5.748975 10.280306 6.755402 27 C 4.868146 7.229717 6.544272 10.511039 7.359234 28 C 6.122482 8.522542 7.896952 11.845204 8.738799 29 C 6.573677 8.983951 8.545370 12.896817 9.538314 30 C 5.869252 8.214858 7.958869 12.718917 9.087940 31 C 4.528005 6.853201 6.606904 11.479458 7.760304 32 H 6.769531 7.948970 7.063333 8.907588 7.160163 33 H 5.721099 7.615825 7.214208 11.288796 8.079657 34 H 2.422267 4.169651 3.154449 7.092791 3.767671 35 H 2.118899 4.261975 4.330401 9.796653 5.699578 36 H 3.489474 1.080639 2.215284 6.603780 2.939298 37 H 4.825903 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066012 4.646190 2.674068 3.406717 39 H 6.183397 5.881634 4.632054 2.674494 3.407322 40 H 3.779974 4.033663 2.685932 4.590964 2.151840 41 H 4.884849 7.125361 6.264162 9.745238 6.892269 42 H 7.638015 10.050837 9.621924 13.914192 10.608679 43 H 6.515195 8.777082 8.662186 13.614413 9.866040 44 H 3.376312 5.132778 5.001099 9.872135 6.121535 45 H 2.554506 3.921243 3.532265 8.118596 4.475729 46 H 2.763842 4.791489 4.182306 8.565401 5.077966 47 H 2.689284 4.480330 4.393034 9.430410 5.579104 48 H 3.434350 5.703654 5.399142 10.233678 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069747 9.021348 7.911979 6.702073 27 C 8.692672 9.599128 9.350889 8.127892 7.044131 28 C 10.075426 10.982001 10.709319 9.464470 8.405338 29 C 10.838695 11.844921 11.698455 10.508241 9.367750 30 C 10.322948 11.429220 11.445688 10.350145 9.120508 31 C 8.969666 10.099870 10.177888 9.134797 7.873266 32 H 7.943674 8.392665 8.114872 7.342983 6.834405 33 H 9.099030 10.063866 10.120540 9.215929 8.157952 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800807 8.069973 8.397359 7.540810 6.166304 36 H 2.928262 4.248905 5.272165 5.287171 4.290886 37 H 1.085015 2.132625 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243320 9.035120 8.655640 7.380574 6.398143 42 H 11.915964 12.911130 12.735730 11.524928 10.406450 43 H 11.054720 12.213194 12.312597 11.262884 10.000604 44 H 7.088354 8.245437 8.554769 7.776730 6.540901 45 H 5.419366 6.517932 6.812122 6.091196 4.901681 46 H 6.433036 7.420081 7.299425 6.144436 4.914563 47 H 6.774097 7.930532 8.086644 7.124372 5.812872 48 H 7.825895 8.928183 8.927588 7.816030 6.534560 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615577 5.598579 6.415535 7.178362 7.192365 33 H 3.149602 3.674745 4.083370 4.072530 3.594086 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762425 4.039956 4.997054 5.053817 4.100739 36 H 7.294792 8.305985 9.593722 10.024604 9.210840 37 H 8.335289 9.139556 10.509375 11.159051 10.518843 38 H 10.049174 10.624135 12.009231 12.842784 12.380976 39 H 8.133346 8.164121 9.446255 10.582466 10.566452 40 H 5.880839 6.106267 7.444987 8.456440 8.301212 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742128 3.991978 4.930621 4.986973 4.051890 45 H 3.459988 4.486510 5.711444 6.135508 5.431711 46 H 3.321356 3.651381 4.732256 5.437738 5.220755 47 H 4.003937 4.722990 5.635003 5.956014 5.401827 48 H 2.662820 3.187505 3.923655 4.231868 3.844197 31 32 33 34 35 31 C 0.000000 32 H 6.460277 0.000000 33 H 3.094299 4.161989 0.000000 34 H 4.431066 5.028758 4.975151 0.000000 35 H 2.829674 7.117548 4.765321 3.473884 0.000000 36 H 7.851150 8.754390 8.538589 5.212295 5.205248 37 H 9.142101 8.406915 9.278340 5.630285 6.814940 38 H 11.035543 9.153064 10.906457 7.019329 8.938872 39 H 9.428653 7.388994 9.489403 5.009780 8.078520 40 H 7.113418 6.462076 7.567498 2.739431 5.624339 41 H 3.368912 5.261414 4.239392 3.170842 4.520489 42 H 3.389608 7.958017 4.839494 6.929730 6.060684 43 H 2.135774 7.981643 4.095766 6.552526 4.572888 44 H 2.806993 5.154148 2.675749 3.642076 2.556318 45 H 4.104638 4.599783 3.785857 2.555356 3.024999 46 H 4.245920 7.406767 6.246585 2.638716 3.062198 47 H 4.424136 8.587773 6.821964 3.869905 2.512088 48 H 3.062218 7.870178 5.725869 3.736344 2.475266 36 37 38 39 40 36 H 0.000000 37 H 2.305363 0.000000 38 H 4.707843 2.456568 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472513 0.000000 41 H 8.202379 8.801054 10.081896 7.314877 5.415141 42 H 11.087604 12.242172 13.914304 11.557615 9.474973 43 H 9.723916 11.167445 13.133735 11.531389 9.223018 44 H 6.023400 7.103452 9.054740 8.290128 6.096469 45 H 4.826342 5.526131 7.338600 6.660489 4.587261 46 H 5.802892 6.868039 8.444719 6.372282 4.036964 47 H 5.371040 6.958159 8.858630 7.544380 5.157891 48 H 6.700395 8.105638 9.917253 8.081495 5.697113 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478251 5.986977 4.530100 0.000000 45 H 4.562545 7.194527 6.083153 1.772331 0.000000 46 H 3.490483 6.392845 6.056002 4.762064 4.404356 47 H 4.891469 6.869918 5.981673 4.903240 4.822845 48 H 3.550741 5.128711 4.541494 4.411769 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303022 0.0724268 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509096154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000026 0.000007 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2443 95. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000080 0.000000645 0.000000352 2 9 0.000000378 0.000001051 0.000000676 3 9 -0.000000399 0.000000435 -0.000000096 4 8 0.000000075 0.000000082 -0.000000283 5 7 0.000000589 -0.000000338 0.000000281 6 7 0.000000727 -0.000000463 0.000000217 7 7 0.000001133 -0.000000563 0.000000577 8 7 -0.000000176 -0.000000039 -0.000000253 9 7 -0.000000513 -0.000002050 -0.000001236 10 6 0.000000934 -0.000000683 0.000000280 11 6 0.000000815 -0.000000061 0.000000633 12 6 0.000000521 0.000000228 0.000000293 13 6 0.000000018 0.000000554 0.000000166 14 6 -0.000000214 0.000000548 0.000000098 15 6 -0.000000549 0.000000859 0.000000024 16 6 -0.000000353 0.000000468 0.000000100 17 6 -0.000000077 0.000000320 -0.000000028 18 6 -0.000000129 -0.000000121 -0.000000001 19 6 -0.000000232 -0.000001848 -0.000000800 20 6 -0.000000171 -0.000000515 -0.000000381 21 6 -0.000000118 -0.000000717 -0.000000397 22 6 -0.000000151 -0.000001093 -0.000000558 23 6 -0.000000382 -0.000001314 -0.000000811 24 6 -0.000000522 -0.000001124 -0.000000870 25 6 -0.000000393 -0.000000732 -0.000000556 26 6 0.000000040 0.000000550 0.000000247 27 6 -0.000000133 0.000000367 0.000000035 28 6 -0.000000213 0.000000602 0.000000128 29 6 -0.000000027 0.000000969 0.000000326 30 6 0.000000122 0.000001137 0.000000572 31 6 -0.000000003 0.000001017 0.000000512 32 1 0.000000947 -0.000001107 0.000000170 33 1 0.000000869 0.000000234 0.000000585 34 1 -0.000000230 -0.000000324 0.000000128 35 1 -0.000000084 0.000000908 0.000000348 36 1 -0.000000001 0.000000177 0.000000081 37 1 0.000000084 -0.000000538 -0.000000153 38 1 -0.000000026 -0.000001250 -0.000000511 39 1 -0.000000595 -0.000001348 -0.000000951 40 1 -0.000000496 -0.000000631 -0.000000601 41 1 -0.000000315 0.000000106 -0.000000130 42 1 -0.000000082 0.000001116 0.000000404 43 1 0.000000227 0.000001430 0.000000749 44 1 0.000000542 0.000000447 0.000000646 45 1 0.000000594 -0.000000012 0.000000353 46 1 -0.000000752 0.000000546 -0.000000270 47 1 -0.000000755 0.000001045 -0.000000089 48 1 -0.000000604 0.000001032 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000050 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= -3.41D-11 DEPred=-2.76D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.85D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00171 0.00289 0.00325 0.00426 0.00667 Eigenvalues --- 0.00811 0.00959 0.01192 0.01339 0.01629 Eigenvalues --- 0.01805 0.01901 0.02050 0.02072 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02185 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02300 0.02425 Eigenvalues --- 0.02495 0.02518 0.03259 0.04587 0.04693 Eigenvalues --- 0.04939 0.05163 0.05455 0.05551 0.05611 Eigenvalues --- 0.05827 0.05938 0.06615 0.06897 0.07223 Eigenvalues --- 0.07389 0.08552 0.08582 0.09710 0.12639 Eigenvalues --- 0.14801 0.15575 0.15744 0.15908 0.15955 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16011 0.16049 0.16130 0.16762 0.18262 Eigenvalues --- 0.18976 0.19681 0.20904 0.22021 0.22192 Eigenvalues --- 0.22563 0.22951 0.23292 0.23421 0.23968 Eigenvalues --- 0.24449 0.24671 0.24842 0.24987 0.25014 Eigenvalues --- 0.25125 0.25236 0.25795 0.25989 0.27361 Eigenvalues --- 0.27801 0.29413 0.29781 0.30574 0.31504 Eigenvalues --- 0.33105 0.33558 0.34448 0.34519 0.34559 Eigenvalues --- 0.34643 0.34718 0.34820 0.35328 0.35419 Eigenvalues --- 0.35448 0.35474 0.35488 0.35497 0.35619 Eigenvalues --- 0.35849 0.35969 0.36141 0.36561 0.36748 Eigenvalues --- 0.40367 0.40498 0.41103 0.41892 0.42432 Eigenvalues --- 0.43019 0.44280 0.45508 0.46156 0.46722 Eigenvalues --- 0.46862 0.46968 0.47533 0.47654 0.48029 Eigenvalues --- 0.48106 0.49187 0.49455 0.51887 0.52374 Eigenvalues --- 0.53020 0.54281 0.54862 0.57112 0.59577 Eigenvalues --- 0.63173 0.68237 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.17334124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70859701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15160 A12 1.92819 -0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 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2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28126 0.00000 0.00000 0.00001 0.00001 1.28127 D6 -0.82324 -0.00000 0.00000 0.00000 0.00000 -0.82324 D7 -2.92263 0.00000 0.00000 0.00001 0.00001 -2.92263 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55959 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64332 -0.00000 0.00000 0.00000 0.00000 -2.64332 D20 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D30 0.92862 -0.00000 0.00000 0.00001 0.00001 0.92863 D31 3.04466 0.00000 0.00000 0.00001 0.00001 3.04467 D32 -1.12492 -0.00000 0.00000 0.00001 0.00001 -1.12491 D33 3.05677 0.00000 0.00000 0.00001 0.00001 3.05678 D34 -1.11037 0.00000 0.00000 0.00001 0.00001 -1.11037 D35 1.00323 0.00000 0.00000 0.00001 0.00001 1.00324 D36 -1.13813 0.00000 0.00000 0.00001 0.00001 -1.13812 D37 0.97791 0.00000 0.00000 0.00001 0.00001 0.97792 D38 3.09152 0.00000 0.00000 0.00001 0.00001 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11825 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02776 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00745 D55 3.10237 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09028 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13021 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96472 0.00000 0.00000 0.00001 0.00001 0.96472 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08715 -0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10111 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36332 -0.00000 0.00000 -0.00001 -0.00001 2.36331 D64 -0.80568 0.00000 0.00000 -0.00001 -0.00001 -0.80569 D65 -1.77082 -0.00000 0.00000 -0.00001 -0.00001 -1.77084 D66 1.34337 -0.00000 0.00000 -0.00001 -0.00001 1.34336 D67 0.30259 -0.00000 0.00000 -0.00001 -0.00001 0.30258 D68 -2.86641 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87562 0.00000 0.00000 0.00001 0.00001 2.87564 D74 -0.26699 0.00000 0.00000 0.00001 0.00001 -0.26698 D75 -0.28152 0.00000 0.00000 0.00002 0.00002 -0.28151 D76 2.85904 0.00000 0.00000 0.00002 0.00002 2.85906 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.148379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964522 7.976925 6.695868 2 9 0 -1.993768 10.815520 2.800099 3 9 0 2.388002 9.358652 -0.035178 4 8 0 1.080967 8.426191 4.480677 5 7 0 1.111594 11.204801 5.090113 6 7 0 2.123547 10.932223 5.938793 7 7 0 2.689387 12.625390 4.551750 8 7 0 -0.489884 7.380827 6.490543 9 7 0 3.765753 4.211932 11.969819 10 6 0 3.042742 11.808890 5.576661 11 6 0 1.465911 12.211266 4.272140 12 6 0 -0.110280 10.434036 5.116554 13 6 0 -0.055154 9.193701 4.184743 14 6 0 -1.353017 8.343195 4.379383 15 6 0 -1.366651 7.119367 3.456399 16 6 0 -1.476259 7.894436 5.808787 17 6 0 -2.183990 7.277387 8.050782 18 6 0 -0.864782 7.031647 7.769278 19 6 0 2.980468 4.691956 11.259672 20 6 0 0.122769 6.436821 8.679321 21 6 0 -0.115462 6.359786 10.059213 22 6 0 0.815424 5.786069 10.908556 23 6 0 2.015127 5.281632 10.386994 24 6 0 2.268614 5.359708 9.011275 25 6 0 1.327924 5.932793 8.170688 26 6 0 0.069552 9.646427 2.735329 27 6 0 1.185950 9.288721 1.978976 28 6 0 1.300798 9.718924 0.666416 29 6 0 0.337345 10.504875 0.054687 30 6 0 -0.781144 10.868682 0.796923 31 6 0 -0.894115 10.438538 2.108589 32 1 0 4.000743 11.864007 6.076394 33 1 0 0.809924 12.608170 3.509868 34 1 0 0.896687 7.978650 5.329820 35 1 0 -2.211444 8.977893 4.142847 36 1 0 -2.733977 7.070097 8.957603 37 1 0 -1.029353 6.766342 10.479658 38 1 0 0.623667 5.733464 11.974788 39 1 0 3.196933 4.969057 8.608394 40 1 0 1.518722 5.986881 7.104745 41 1 0 1.958569 8.674410 2.424212 42 1 0 0.461074 10.822347 -0.974526 43 1 0 -1.567673 11.481700 0.370872 44 1 0 -0.941757 11.084260 4.839889 45 1 0 -0.250786 10.109809 6.149150 46 1 0 -0.486067 6.498853 3.638378 47 1 0 -2.261383 6.517987 3.635948 48 1 0 -1.366087 7.427768 2.408076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917012 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634101 4.241136 4.792783 0.000000 5 N 5.441724 3.878012 5.595185 2.844825 0.000000 6 N 5.932571 5.178543 6.183396 3.081115 1.348558 7 N 7.627067 5.317504 5.639354 4.497259 2.190283 8 N 2.553689 5.261004 7.401287 2.756795 4.375925 9 N 9.342716 12.683187 13.134187 9.003072 10.162438 10 C 7.212753 5.836309 6.158334 4.061082 2.081102 11 C 6.590359 4.010534 5.247918 3.810310 1.344467 12 C 4.083911 3.009821 5.825651 2.419680 1.444906 13 C 4.031217 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002847 5.874923 2.437505 3.842946 15 C 3.712514 3.805989 5.594901 2.957663 5.049901 16 C 1.734544 4.225252 7.157400 2.930196 4.262862 17 C 1.713002 6.334370 9.519323 4.972458 5.920389 18 C 2.540604 6.347050 8.769554 4.067627 5.338464 19 C 8.183046 11.567430 12.235305 7.969152 9.163695 20 C 3.979620 7.630071 9.466301 4.743874 6.049282 21 C 4.695144 8.722175 10.823921 6.068075 7.047822 22 C 6.069150 9.946558 11.619021 6.954019 7.956422 23 C 6.759137 10.210590 11.197446 6.756145 7.997328 24 C 6.292587 9.301209 9.891618 5.598227 7.132974 25 C 4.977818 7.982349 8.955250 4.460292 6.109895 26 C 5.261056 2.372395 3.624050 2.357579 3.009882 27 C 6.418434 3.621597 2.346622 2.648299 3.654596 28 C 7.588267 4.075449 1.343147 4.033369 4.670410 29 C 7.835697 3.614952 2.350978 4.946038 5.142458 30 C 6.922930 2.342220 3.607779 4.796172 4.703925 31 C 5.602611 1.352604 4.066224 3.684738 3.674168 32 H 8.000505 6.911410 6.799194 4.784347 3.123217 33 H 6.770928 3.402654 5.061328 4.301730 2.134859 34 H 4.095732 4.775149 5.736866 0.977393 3.242175 35 H 2.843762 2.286313 6.225414 3.355365 4.110841 36 H 2.447638 7.245065 10.599163 6.036195 6.844097 37 H 4.418989 8.735077 11.356063 6.572391 7.302792 38 H 6.765739 10.809865 12.668629 7.976315 8.807517 39 H 7.118185 9.739651 9.728014 5.785079 7.457309 40 H 4.922086 7.360932 7.943739 3.609376 5.608136 41 H 6.555178 4.510721 2.588667 2.249632 3.771906 42 H 8.869390 4.502675 2.595733 5.990415 6.111407 43 H 7.364795 2.554701 4.507724 5.765581 5.433819 44 H 4.146296 2.310778 6.150715 3.359431 2.072049 45 H 3.494633 3.840854 6.765600 2.718812 2.043684 46 H 4.204246 4.648601 5.471173 2.622917 5.177452 47 H 3.462083 4.386234 6.569880 3.940319 5.954645 48 H 4.608875 3.467640 4.877600 3.358660 5.253400 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443744 6.432116 0.000000 9 N 9.177822 11.268212 7.627241 0.000000 10 C 1.320834 1.357194 5.737801 9.955350 0.000000 11 C 2.201402 1.321580 5.663884 11.337234 2.085684 12 C 2.431923 3.599884 3.369574 10.035210 3.470370 13 C 3.293310 4.409500 2.965167 10.001238 4.286444 14 C 4.606661 5.891344 2.475510 10.044096 5.724265 15 C 5.734251 6.925859 3.169087 10.357272 6.777159 16 C 4.712076 6.427649 1.304424 8.888073 5.983160 17 C 6.031020 8.037049 2.305437 7.755986 7.346735 18 C 5.243594 7.367127 1.377548 6.858367 6.549684 19 C 8.245423 10.393283 6.482126 1.162500 9.107757 20 C 5.632250 7.869101 2.461145 5.389698 6.856519 21 C 6.549672 8.800972 3.730700 4.829857 7.730476 22 C 7.272732 9.523499 4.875030 3.508366 8.346521 23 C 7.192178 9.404014 5.085669 2.591194 8.173151 24 C 6.365070 8.535488 4.248331 3.508818 7.347639 25 C 5.532511 7.729240 2.867772 4.830918 6.648165 26 C 4.016759 4.363157 4.421261 11.334525 4.646426 27 C 4.388661 4.473573 5.177134 11.499832 4.768885 28 C 5.472382 5.046934 6.526384 12.812879 5.613629 29 C 6.164077 5.500205 7.201682 13.904154 6.285843 30 C 5.905937 5.406415 6.683358 13.777525 6.192898 31 C 4.901069 4.857246 5.358593 12.559015 5.422566 32 H 2.100242 2.150325 6.358943 9.661363 1.081913 33 H 3.230183 2.148998 6.156219 12.280249 3.145784 34 H 3.255707 5.040968 1.904533 8.155323 4.397411 35 H 5.083009 6.122873 3.320553 10.940876 6.138146 36 H 6.901070 8.926684 3.349461 7.712914 8.201061 37 H 6.922052 9.126750 4.072058 5.633705 8.127030 38 H 8.106169 10.337666 5.833588 3.491101 9.148702 39 H 6.621048 8.679482 4.888205 3.492273 7.483214 40 H 5.116802 7.208192 2.520878 5.645223 6.209143 41 H 4.180576 4.546510 4.919688 10.691036 4.575841 42 H 7.111250 6.225437 8.275000 14.905521 7.110297 43 H 6.702894 6.075387 7.445077 14.691172 6.961553 44 H 3.259876 3.955162 4.079739 10.964737 4.116327 45 H 2.521522 4.186221 2.760627 9.208568 3.749925 46 H 5.635314 6.960762 2.985421 9.629169 6.663777 47 H 6.634469 7.915123 3.468633 10.540288 7.739105 48 H 6.076571 6.932350 4.175700 11.318318 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521102 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445426 2.965578 2.518957 1.503253 2.479209 17 C 7.207154 4.782718 4.811492 3.912241 4.669194 18 C 6.670124 4.379779 4.263668 3.667413 4.342867 19 C 10.375910 8.958912 8.918258 8.913418 9.256394 20 C 7.387251 5.359602 5.275724 4.929672 5.473861 21 C 8.380380 6.405421 6.522584 6.142144 6.763106 22 C 9.260038 7.483836 7.588117 7.339696 7.878692 23 C 9.258127 7.670864 7.619597 7.537172 7.927600 24 C 8.369443 6.824719 6.587473 6.593317 6.867911 25 C 7.391681 5.626487 5.332371 5.231776 5.558167 26 C 3.300000 2.514538 1.523586 2.534764 2.994771 27 C 3.725352 3.582786 2.532741 3.619713 3.661235 28 C 4.386373 4.722949 3.806979 4.766706 4.653706 29 C 4.687466 5.082114 4.350931 5.121834 5.092829 30 C 4.350737 4.392971 3.848370 4.420310 4.633897 31 C 3.659677 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211446 6.628628 7.627903 33 H 1.081161 2.855709 3.586421 4.860492 5.904853 34 H 4.399743 2.662402 1.921861 2.469289 3.061171 35 H 4.898403 2.735571 2.167468 1.093475 2.153836 36 H 8.125530 5.740516 5.870773 4.948528 5.668797 37 H 8.625939 6.561978 6.816677 6.309088 7.040211 38 H 10.099608 8.346821 8.550955 8.270923 8.856921 39 H 8.616794 7.279876 6.927653 7.069045 7.210630 40 H 6.838816 5.136510 4.613804 4.607244 4.787309 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519628 6.130129 5.434799 6.172638 6.056875 43 H 4.995477 5.073766 4.697688 5.095532 5.347040 44 H 2.718334 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732749 4.175980 46 H 6.069887 4.220413 2.783237 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170071 1.092905 48 H 5.863173 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942238 3.762460 2.451106 2.423843 25 C 4.158133 3.762426 2.485271 3.716503 1.401838 26 C 3.860719 6.240580 5.748974 10.280304 6.755401 27 C 4.868146 7.229715 6.544271 10.511036 7.359233 28 C 6.122481 8.522540 7.896951 11.845200 8.738797 29 C 6.573676 8.983949 8.545369 12.896814 9.538312 30 C 5.869251 8.214855 7.958867 12.718915 9.087939 31 C 4.528003 6.853197 6.606903 11.479456 7.760303 32 H 6.769539 7.948975 7.063349 8.907618 7.160185 33 H 5.721097 7.615817 7.214209 11.288807 8.079663 34 H 2.422266 4.169649 3.154448 7.092788 3.767670 35 H 2.118899 4.261975 4.330401 9.796653 5.699578 36 H 3.489474 1.080639 2.215284 6.603783 2.939299 37 H 4.825905 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407323 40 H 3.779972 4.033666 2.685932 4.590964 2.151840 41 H 4.884849 7.125360 6.264161 9.745234 6.892267 42 H 7.638014 10.050835 9.621923 13.914188 10.608677 43 H 6.515193 8.777079 8.662184 13.614411 9.866038 44 H 3.376305 5.132763 5.001092 9.872133 6.121530 45 H 2.554508 3.921237 3.532264 8.118594 4.475729 46 H 2.763840 4.791489 4.182299 8.565388 5.077955 47 H 2.689286 4.480339 4.393035 9.430406 5.579102 48 H 3.434349 5.703657 5.399139 10.233668 6.521286 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069748 9.021346 7.911974 6.702068 27 C 8.692673 9.599128 9.350886 8.127886 7.044126 28 C 10.075427 10.982001 10.709316 9.464465 8.405333 29 C 10.838696 11.844921 11.698453 10.508235 9.367746 30 C 10.322950 11.429222 11.445686 10.350140 9.120504 31 C 8.969668 10.099872 10.177886 9.134793 7.873261 32 H 7.943704 8.392698 8.114901 7.343004 6.834423 33 H 9.099042 10.063879 10.120550 9.215935 8.157955 34 H 5.100228 5.994690 5.839506 4.721668 3.527326 35 H 6.800810 8.069975 8.397359 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287175 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655637 7.380568 6.398138 42 H 11.915966 12.911130 12.735727 11.524923 10.406445 43 H 11.054722 12.213196 12.312596 11.262879 10.000600 44 H 7.088354 8.245437 8.554767 7.776724 6.540894 45 H 5.419371 6.517935 6.812120 6.091190 4.901674 46 H 6.433025 7.420069 7.299412 6.144423 4.914552 47 H 6.774094 7.930528 8.086640 7.124368 5.812869 48 H 7.825890 8.928176 8.927578 7.816019 6.534550 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615571 5.598571 6.415523 7.178347 7.192351 33 H 3.149600 3.674747 4.083371 4.072524 3.594076 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762424 4.039955 4.997053 5.053815 4.100737 36 H 7.294789 8.305983 9.593720 10.024601 9.210836 37 H 8.335294 9.139560 10.509379 11.159056 10.518848 38 H 10.049176 10.624137 12.009233 12.842786 12.380979 39 H 8.133339 8.164113 9.446246 10.582458 10.566445 40 H 5.880831 6.106259 7.444979 8.456432 8.301204 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742131 3.991983 4.930626 4.986978 4.051894 45 H 3.459987 4.486507 5.711442 6.135507 5.431712 46 H 3.321360 3.651386 4.732261 5.437744 5.220761 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187501 3.923652 4.231868 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094290 4.161989 0.000000 34 H 4.431066 5.028771 4.975159 0.000000 35 H 2.829672 7.117550 4.765316 3.473884 0.000000 36 H 7.851145 8.754392 8.538577 5.212292 5.205248 37 H 9.142107 8.406949 9.278355 5.630289 6.814946 38 H 11.035546 9.153101 10.906473 7.019331 8.938875 39 H 9.428646 7.389011 9.489406 5.009774 8.078516 40 H 7.113410 6.462085 7.567496 2.739421 5.624334 41 H 3.368912 5.261410 4.239398 3.170841 4.520488 42 H 3.389608 7.958001 4.839488 6.929729 6.060682 43 H 2.135774 7.981629 4.095754 6.552526 4.572886 44 H 2.806997 5.154149 2.675751 3.642077 2.556317 45 H 4.104640 4.599782 3.785858 2.555354 3.025007 46 H 4.245925 7.406771 6.246588 2.638708 3.062198 47 H 4.424134 8.587777 6.821960 3.869901 2.512087 48 H 3.062219 7.870173 5.725865 3.736335 2.475267 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763599 4.300033 4.958091 2.472513 0.000000 41 H 8.202378 8.801058 10.081897 7.314868 5.415133 42 H 11.087602 12.242176 13.914306 11.557607 9.474965 43 H 9.723912 11.167451 13.133738 11.531382 9.223010 44 H 6.023382 7.103456 9.054742 8.290120 6.096458 45 H 4.826334 5.526142 7.338606 6.660479 4.587249 46 H 5.802894 6.868030 8.444707 6.372270 4.036954 47 H 5.371051 6.958157 8.858626 7.544376 5.157889 48 H 6.700400 8.105635 9.917246 8.081482 5.697103 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478254 5.986982 4.530105 0.000000 45 H 4.562541 7.194526 6.083155 1.772331 0.000000 46 H 3.490486 6.392852 6.056008 4.762063 4.404354 47 H 4.891467 6.869916 5.981672 4.903238 4.822849 48 H 3.550734 5.128711 4.541498 4.411769 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303022 0.0724268 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510953317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2286 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3587 1031. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 0.000000639 0.000000321 2 9 0.000000378 0.000001072 0.000000656 3 9 -0.000000391 0.000000438 -0.000000084 4 8 -0.000000027 -0.000000013 -0.000000160 5 7 0.000000640 -0.000000126 0.000000284 6 7 0.000000804 -0.000000588 0.000000360 7 7 0.000000949 -0.000000548 0.000000510 8 7 -0.000000073 0.000000068 -0.000000176 9 7 -0.000000433 -0.000002117 -0.000001147 10 6 0.000000835 -0.000000723 0.000000240 11 6 0.000000956 -0.000000001 0.000000495 12 6 0.000000469 0.000000109 0.000000407 13 6 0.000000023 0.000000472 0.000000183 14 6 -0.000000157 0.000000546 0.000000151 15 6 -0.000000570 0.000000818 -0.000000051 16 6 -0.000000353 0.000000517 0.000000070 17 6 -0.000000093 0.000000283 0.000000018 18 6 -0.000000230 -0.000000137 -0.000000041 19 6 -0.000000511 -0.000001672 -0.000001089 20 6 -0.000000169 -0.000000523 -0.000000361 21 6 -0.000000085 -0.000000678 -0.000000290 22 6 -0.000000040 -0.000001145 -0.000000553 23 6 -0.000000306 -0.000001367 -0.000000718 24 6 -0.000000476 -0.000001159 -0.000000734 25 6 -0.000000343 -0.000000794 -0.000000588 26 6 0.000000007 0.000000538 0.000000196 27 6 -0.000000142 0.000000382 0.000000018 28 6 -0.000000214 0.000000605 0.000000097 29 6 -0.000000064 0.000000961 0.000000356 30 6 0.000000130 0.000001135 0.000000547 31 6 0.000000041 0.000001008 0.000000505 32 1 0.000000960 -0.000001114 0.000000199 33 1 0.000000896 0.000000218 0.000000670 34 1 -0.000000225 -0.000000182 -0.000000045 35 1 -0.000000022 0.000000919 0.000000365 36 1 0.000000005 0.000000171 0.000000068 37 1 0.000000079 -0.000000531 -0.000000167 38 1 -0.000000041 -0.000001238 -0.000000548 39 1 -0.000000625 -0.000001351 -0.000000966 40 1 -0.000000508 -0.000000637 -0.000000593 41 1 -0.000000312 0.000000110 -0.000000138 42 1 -0.000000090 0.000001122 0.000000400 43 1 0.000000234 0.000001431 0.000000740 44 1 0.000000623 0.000000481 0.000000622 45 1 0.000000522 -0.000000001 0.000000346 46 1 -0.000000764 0.000000555 -0.000000283 47 1 -0.000000748 0.000001042 -0.000000075 48 1 -0.000000626 0.000001004 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000031 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 22 26 DE= 2.23D-11 DEPred=-4.15D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 4.98D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00285 0.00322 0.00440 0.00604 Eigenvalues --- 0.00808 0.00958 0.01181 0.01336 0.01630 Eigenvalues --- 0.01805 0.01901 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02184 0.02193 Eigenvalues --- 0.02196 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02302 0.02425 Eigenvalues --- 0.02496 0.02517 0.03257 0.04597 0.04695 Eigenvalues --- 0.04937 0.05168 0.05448 0.05553 0.05607 Eigenvalues --- 0.05847 0.05948 0.06619 0.06907 0.07282 Eigenvalues --- 0.07395 0.08570 0.08580 0.09718 0.12656 Eigenvalues --- 0.14837 0.15580 0.15750 0.15907 0.15959 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16013 0.16048 0.16127 0.16763 0.18354 Eigenvalues --- 0.18976 0.19738 0.20919 0.22027 0.22205 Eigenvalues --- 0.22632 0.22944 0.23292 0.23398 0.23980 Eigenvalues --- 0.24408 0.24677 0.24847 0.24980 0.25018 Eigenvalues --- 0.25120 0.25377 0.25789 0.25999 0.27315 Eigenvalues --- 0.27823 0.29411 0.29790 0.30630 0.31556 Eigenvalues --- 0.33137 0.33636 0.34452 0.34525 0.34557 Eigenvalues --- 0.34661 0.34728 0.34817 0.35328 0.35419 Eigenvalues --- 0.35449 0.35472 0.35490 0.35496 0.35610 Eigenvalues --- 0.35848 0.35969 0.36204 0.36557 0.36775 Eigenvalues --- 0.40383 0.40468 0.40982 0.41854 0.42434 Eigenvalues --- 0.43011 0.44272 0.45509 0.46123 0.46714 Eigenvalues --- 0.46928 0.46968 0.47511 0.47678 0.48006 Eigenvalues --- 0.48097 0.49017 0.49419 0.51910 0.52438 Eigenvalues --- 0.53123 0.54200 0.54963 0.57128 0.59567 Eigenvalues --- 0.63014 0.68264 1.26516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.11407255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76745918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.323563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964521 7.976923 6.695866 2 9 0 -1.993769 10.815518 2.800097 3 9 0 2.388006 9.358657 -0.035175 4 8 0 1.080968 8.426193 4.480678 5 7 0 1.111589 11.204803 5.090115 6 7 0 2.123541 10.932228 5.938798 7 7 0 2.689380 12.625395 4.551755 8 7 0 -0.489882 7.380826 6.490542 9 7 0 3.765751 4.211926 11.969818 10 6 0 3.042734 11.808896 5.576668 11 6 0 1.465906 12.211267 4.272141 12 6 0 -0.110283 10.434035 5.116554 13 6 0 -0.055154 9.193701 4.184743 14 6 0 -1.353016 8.343193 4.379381 15 6 0 -1.366646 7.119364 3.456397 16 6 0 -1.476258 7.894434 5.808786 17 6 0 -2.183988 7.277386 8.050781 18 6 0 -0.864780 7.031647 7.769277 19 6 0 2.980466 4.691951 11.259671 20 6 0 0.122771 6.436821 8.679320 21 6 0 -0.115450 6.359808 10.059216 22 6 0 0.815435 5.786089 10.908558 23 6 0 2.015127 5.281629 10.386993 24 6 0 2.268604 5.359684 9.011271 25 6 0 1.327915 5.932770 8.170684 26 6 0 0.069552 9.646428 2.735329 27 6 0 1.185951 9.288723 1.978976 28 6 0 1.300800 9.718927 0.666418 29 6 0 0.337347 10.504877 0.054687 30 6 0 -0.781143 10.868683 0.796922 31 6 0 -0.894115 10.438538 2.108588 32 1 0 4.000733 11.864017 6.076404 33 1 0 0.809922 12.608169 3.509867 34 1 0 0.896686 7.978651 5.329820 35 1 0 -2.211444 8.977889 4.142844 36 1 0 -2.733974 7.070094 8.957602 37 1 0 -1.029332 6.766383 10.479662 38 1 0 0.623687 5.733501 11.974793 39 1 0 3.196914 4.969014 8.608388 40 1 0 1.518705 5.986843 7.104739 41 1 0 1.958571 8.674414 2.424213 42 1 0 0.461077 10.822349 -0.974525 43 1 0 -1.567673 11.481699 0.370870 44 1 0 -0.941761 11.084259 4.839889 45 1 0 -0.250789 10.109808 6.149150 46 1 0 -0.486063 6.498851 3.638378 47 1 0 -2.261378 6.517984 3.635945 48 1 0 -1.366080 7.427765 2.408074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917012 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634100 4.241136 4.792783 0.000000 5 N 5.441721 3.878012 5.595185 2.844824 0.000000 6 N 5.932568 5.178543 6.183400 3.081117 1.348558 7 N 7.627064 5.317504 5.639355 4.497259 2.190282 8 N 2.553689 5.261005 7.401287 2.756795 4.375924 9 N 9.342715 12.683189 13.134188 9.003073 10.162442 10 C 7.212749 5.836310 6.158338 4.061084 2.081102 11 C 6.590357 4.010534 5.247917 3.810308 1.344467 12 C 4.083908 3.009822 5.825651 2.419679 1.444906 13 C 4.031216 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874923 2.437504 3.842946 15 C 3.712516 3.805991 5.594902 2.957663 5.049901 16 C 1.734544 4.225252 7.157400 2.930195 4.262861 17 C 1.713002 6.334370 9.519323 4.972457 5.920387 18 C 2.540604 6.347051 8.769554 4.067626 5.338463 19 C 8.183045 11.567432 12.235306 7.969153 9.163698 20 C 3.979620 7.630072 9.466300 4.743874 6.049282 21 C 4.695145 8.722170 10.823914 6.068068 7.047806 22 C 6.069151 9.946554 11.619016 6.954013 7.956409 23 C 6.759136 10.210591 11.197446 6.756145 7.997330 24 C 6.292586 9.301217 9.891625 5.598235 7.132992 25 C 4.977817 7.982357 8.955257 4.460301 6.109913 26 C 5.261056 2.372395 3.624050 2.357579 3.009882 27 C 6.418434 3.621597 2.346622 2.648299 3.654596 28 C 7.588267 4.075449 1.343147 4.033369 4.670409 29 C 7.835697 3.614951 2.350978 4.946038 5.142458 30 C 6.922930 2.342220 3.607779 4.796172 4.703925 31 C 5.602612 1.352604 4.066224 3.684738 3.674168 32 H 8.000500 6.911411 6.799200 4.784350 3.123217 33 H 6.770927 3.402654 5.061324 4.301727 2.134859 34 H 4.095731 4.775149 5.736866 0.977393 3.242176 35 H 2.843762 2.286315 6.225414 3.355365 4.110842 36 H 2.447639 7.245066 10.599163 6.036194 6.844095 37 H 4.418990 8.735065 11.356051 6.572378 7.302763 38 H 6.765740 10.809858 12.668619 7.976306 8.807496 39 H 7.118184 9.739664 9.728026 5.785093 7.457338 40 H 4.922084 7.360946 7.943752 3.609397 5.608170 41 H 6.555177 4.510721 2.588667 2.249633 3.771906 42 H 8.869390 4.502675 2.595733 5.990415 6.111407 43 H 7.364796 2.554701 4.507724 5.765582 5.433819 44 H 4.146294 2.310779 6.150716 3.359431 2.072049 45 H 3.494631 3.840854 6.765600 2.718811 2.043684 46 H 4.204246 4.648603 5.471176 2.622919 5.177453 47 H 3.462085 4.386235 6.569880 3.940319 5.954645 48 H 4.608877 3.467642 4.877600 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443744 6.432115 0.000000 9 N 9.177827 11.268216 7.627241 0.000000 10 C 1.320834 1.357194 5.737800 9.955355 0.000000 11 C 2.201402 1.321580 5.663883 11.337239 2.085684 12 C 2.431923 3.599885 3.369573 10.035213 3.470369 13 C 3.293311 4.409500 2.965166 10.001240 4.286446 14 C 4.606662 5.891344 2.475510 10.044096 5.724266 15 C 5.734253 6.925860 3.169087 10.357270 6.777160 16 C 4.712074 6.427648 1.304424 8.888073 5.983158 17 C 6.031015 8.037046 2.305437 7.755984 7.346731 18 C 5.243591 7.367125 1.377548 6.858367 6.549681 19 C 8.245427 10.393286 6.482126 1.162500 9.107761 20 C 5.632248 7.869099 2.461146 5.389698 6.856517 21 C 6.549652 8.800953 3.730698 4.829857 7.730455 22 C 7.272716 9.523482 4.875029 3.508365 8.346503 23 C 7.192180 9.404016 5.085669 2.591193 8.173153 24 C 6.365091 8.535508 4.248333 3.508817 7.347661 25 C 5.532532 7.729260 2.867775 4.830918 6.648187 26 C 4.016761 4.363158 4.421261 11.334527 4.646428 27 C 4.388664 4.473574 5.177134 11.499833 4.768889 28 C 5.472385 5.046935 6.526384 12.812880 5.613632 29 C 6.164080 5.500207 7.201682 13.904155 6.285846 30 C 5.905939 5.406416 6.683359 13.777527 6.192900 31 C 4.901070 4.857247 5.358594 12.559017 5.422568 32 H 2.100242 2.150325 6.358942 9.661369 1.081913 33 H 3.230183 2.148998 6.156218 12.280252 3.145784 34 H 3.255710 5.040969 1.904532 8.155325 4.397413 35 H 5.083010 6.122874 3.320553 10.940877 6.138147 36 H 6.901066 8.926681 3.349461 7.712911 8.201056 37 H 6.922017 9.126715 4.072054 5.633705 8.126993 38 H 8.106143 10.337639 5.833586 3.491101 9.148673 39 H 6.621084 8.679517 4.888208 3.492273 7.483254 40 H 5.116843 7.208230 2.520882 5.645223 6.209185 41 H 4.180580 4.546511 4.919687 10.691037 4.575845 42 H 7.111252 6.225438 8.275000 14.905522 7.110300 43 H 6.702895 6.075388 7.445077 14.691174 6.961554 44 H 3.259875 3.955162 4.079738 10.964740 4.116326 45 H 2.521520 4.186220 2.760626 9.208571 3.749924 46 H 5.635317 6.960764 2.985420 9.629166 6.663780 47 H 6.634471 7.915124 3.468634 10.540286 7.739107 48 H 6.076572 6.932351 4.175700 11.318315 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965577 2.518957 1.503253 2.479210 17 C 7.207152 4.782716 4.811491 3.912241 4.669195 18 C 6.670122 4.379778 4.263667 3.667413 4.342867 19 C 10.375913 8.958914 8.918259 8.913418 9.256392 20 C 7.387250 5.359602 5.275724 4.929673 5.473861 21 C 8.380364 6.405408 6.522577 6.142142 6.763108 22 C 9.260025 7.483827 7.588111 7.339694 7.878693 23 C 9.258129 7.670866 7.619598 7.537172 7.927599 24 C 8.369461 6.824732 6.587482 6.593319 6.867907 25 C 7.391699 5.626501 5.332380 5.231779 5.558162 26 C 3.300000 2.514538 1.523586 2.534765 2.994772 27 C 3.725351 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121834 5.092831 30 C 4.350737 4.392971 3.848370 4.420311 4.633898 31 C 3.659676 3.108420 2.562010 3.123710 3.613418 32 H 3.130702 4.457198 5.211448 6.628629 7.627905 33 H 1.081161 2.855710 3.586419 4.860491 5.904853 34 H 4.399743 2.662402 1.921861 2.469288 3.061170 35 H 4.898404 2.735572 2.167468 1.093475 2.153836 36 H 8.125528 5.740514 5.870772 4.948528 5.668798 37 H 8.625909 6.561955 6.816664 6.309083 7.040215 38 H 10.099586 8.346806 8.550946 8.270920 8.856924 39 H 8.616824 7.279898 6.927666 7.069048 7.210624 40 H 6.838850 5.136536 4.613822 4.607249 4.787301 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056876 43 H 4.995477 5.073766 4.697688 5.095533 5.347042 44 H 2.718335 1.091187 2.188492 2.809741 4.220779 45 H 3.299445 1.091384 2.176331 2.732749 4.175980 46 H 6.069888 4.220414 2.783238 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170071 1.092905 48 H 5.863172 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322698 5.203220 4.267185 1.428694 2.798505 24 C 5.541197 4.942236 3.762460 2.451105 2.423843 25 C 4.158134 3.762424 2.485271 3.716503 1.401838 26 C 3.860719 6.240580 5.748973 10.280305 6.755401 27 C 4.868145 7.229715 6.544270 10.511036 7.359232 28 C 6.122481 8.522540 7.896950 11.845201 8.738797 29 C 6.573677 8.983949 8.545369 12.896815 9.538313 30 C 5.869252 8.214855 7.958867 12.718916 9.087940 31 C 4.528004 6.853197 6.606903 11.479458 7.760303 32 H 6.769538 7.948970 7.063345 8.907622 7.160183 33 H 5.721096 7.615815 7.214208 11.288810 8.079663 34 H 2.422265 4.169647 3.154447 7.092790 3.767670 35 H 2.118899 4.261975 4.330401 9.796653 5.699579 36 H 3.489474 1.080638 2.215284 6.603781 2.939298 37 H 4.825902 2.737484 2.728302 4.581502 2.162680 38 H 6.862874 5.066013 4.646190 2.674067 3.406717 39 H 6.183397 5.881634 4.632054 2.674494 3.407322 40 H 3.779974 4.033662 2.685931 4.590964 2.151840 41 H 4.884849 7.125359 6.264160 9.745234 6.892267 42 H 7.638014 10.050835 9.621923 13.914189 10.608677 43 H 6.515194 8.777079 8.662185 13.614412 9.866039 44 H 3.376304 5.132761 5.001090 9.872135 6.121530 45 H 2.554506 3.921234 3.532262 8.118596 4.475728 46 H 2.763839 4.791488 4.182298 8.565384 5.077954 47 H 2.689287 4.480341 4.393037 9.430405 5.579103 48 H 3.434350 5.703659 5.399139 10.233665 6.521286 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029659 9.069743 9.021347 7.911982 6.702076 27 C 8.692667 9.599123 9.350887 8.127894 7.044134 28 C 10.075421 10.981996 10.709317 9.464472 8.405340 29 C 10.838690 11.844916 11.698453 10.508242 9.367753 30 C 10.322944 11.429217 11.445687 10.350147 9.120511 31 C 8.969662 10.099867 10.177887 9.134801 7.873269 32 H 7.943681 8.392678 8.114902 7.343029 6.834446 33 H 9.099027 10.063868 10.120552 9.215950 8.157971 34 H 5.100221 5.994685 5.839507 4.721676 3.527336 35 H 6.800808 8.069973 8.397359 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287170 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243314 9.035114 8.655637 7.380575 6.398145 42 H 11.915960 12.911125 12.735727 11.524929 10.406452 43 H 11.054716 12.213191 12.312597 11.262887 10.000607 44 H 7.088342 8.245428 8.554768 7.776736 6.540907 45 H 5.419357 6.517925 6.812122 6.091203 4.901689 46 H 6.433027 7.420070 7.299409 6.144417 4.914545 47 H 6.774101 7.930533 8.086639 7.124362 5.812862 48 H 7.825891 8.928176 8.927576 7.816015 6.534546 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415528 7.178351 7.192354 33 H 3.149597 3.674744 4.083366 4.072521 3.594074 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762424 4.039955 4.997053 5.053816 4.100739 36 H 7.294789 8.305983 9.593720 10.024602 9.210837 37 H 8.335281 9.139548 10.509367 11.159044 10.518836 38 H 10.049167 10.624128 12.009224 12.842777 12.380970 39 H 8.133352 8.164126 9.446259 10.582471 10.566457 40 H 5.880847 6.106274 7.444993 8.456445 8.301218 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742132 3.991983 4.930626 4.986979 4.051895 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220764 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662818 3.187500 3.923652 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460270 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028774 4.975158 0.000000 35 H 2.829673 7.117551 4.765317 3.473883 0.000000 36 H 7.851146 8.754387 8.538576 5.212291 5.205248 37 H 9.142094 8.406909 9.278328 5.630277 6.814940 38 H 11.035538 9.153068 10.906453 7.019323 8.938872 39 H 9.428659 7.389055 9.489433 5.009787 8.078521 40 H 7.113425 6.462130 7.567525 2.739442 5.624339 41 H 3.368912 5.261415 4.239394 3.170841 4.520489 42 H 3.389608 7.958005 4.839485 6.929729 6.060683 43 H 2.135774 7.981631 4.095752 6.552526 4.572887 44 H 2.806997 5.154147 2.675752 3.642077 2.556318 45 H 4.104640 4.599781 3.785859 2.555354 3.025008 46 H 4.245928 7.406775 6.246588 2.638707 3.062198 47 H 4.424135 8.587779 6.821959 3.869901 2.512085 48 H 3.062221 7.870175 5.725864 3.736333 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301740 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472513 0.000000 41 H 8.202377 8.801046 10.081887 7.314882 5.415150 42 H 11.087602 12.242165 13.914297 11.557619 9.474978 43 H 9.723913 11.167439 13.133730 11.531394 9.223024 44 H 6.023380 7.103433 9.054727 8.290141 6.096482 45 H 4.826331 5.526116 7.338589 6.660501 4.587276 46 H 5.802893 6.868033 8.444709 6.372261 4.036942 47 H 5.371053 6.958169 8.858634 7.544366 5.157875 48 H 6.700401 8.105637 9.917248 8.081476 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478255 5.986983 4.530106 0.000000 45 H 4.562541 7.194527 6.083156 1.772332 0.000000 46 H 3.490488 6.392855 6.056011 4.762065 4.404355 47 H 4.891468 6.869917 5.981673 4.903238 4.822849 48 H 3.550732 5.128712 4.541500 4.411771 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303022 0.0724267 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509650211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2277 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3150 1478. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000076 0.000000665 0.000000347 2 9 0.000000353 0.000001087 0.000000714 3 9 -0.000000382 0.000000431 -0.000000094 4 8 -0.000000035 -0.000000019 -0.000000173 5 7 0.000000658 -0.000000033 0.000000374 6 7 0.000000729 -0.000000606 0.000000207 7 7 0.000000922 -0.000000388 0.000000334 8 7 -0.000000103 -0.000000110 -0.000000110 9 7 -0.000000503 -0.000002072 -0.000001219 10 6 0.000000927 -0.000000827 0.000000432 11 6 0.000000804 -0.000000213 0.000000556 12 6 0.000000516 0.000000191 0.000000261 13 6 0.000000139 0.000000470 0.000000177 14 6 -0.000000176 0.000000516 0.000000122 15 6 -0.000000622 0.000000892 -0.000000004 16 6 -0.000000426 0.000000479 0.000000120 17 6 -0.000000072 0.000000279 -0.000000023 18 6 -0.000000058 -0.000000072 -0.000000099 19 6 -0.000000188 -0.000001858 -0.000000792 20 6 -0.000000218 -0.000000497 -0.000000404 21 6 -0.000000089 -0.000000679 -0.000000400 22 6 -0.000000264 -0.000001071 -0.000000539 23 6 -0.000000368 -0.000001330 -0.000000799 24 6 -0.000000493 -0.000001112 -0.000000932 25 6 -0.000000435 -0.000000739 -0.000000583 26 6 -0.000000034 0.000000576 0.000000195 27 6 -0.000000180 0.000000382 0.000000065 28 6 -0.000000255 0.000000631 0.000000074 29 6 -0.000000017 0.000000970 0.000000356 30 6 0.000000118 0.000001116 0.000000617 31 6 0.000000122 0.000000906 0.000000425 32 1 0.000001021 -0.000001089 0.000000203 33 1 0.000000961 0.000000220 0.000000726 34 1 -0.000000165 -0.000000203 -0.000000035 35 1 -0.000000032 0.000000951 0.000000348 36 1 -0.000000036 0.000000183 0.000000107 37 1 0.000000081 -0.000000553 -0.000000151 38 1 -0.000000041 -0.000001267 -0.000000500 39 1 -0.000000578 -0.000001344 -0.000000956 40 1 -0.000000476 -0.000000614 -0.000000579 41 1 -0.000000326 0.000000120 -0.000000129 42 1 -0.000000088 0.000001117 0.000000402 43 1 0.000000228 0.000001429 0.000000739 44 1 0.000000577 0.000000456 0.000000638 45 1 0.000000511 0.000000024 0.000000348 46 1 -0.000000730 0.000000558 -0.000000270 47 1 -0.000000731 0.000001036 -0.000000080 48 1 -0.000000623 0.000001008 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000042 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 22 27 DE= 2.27D-12 DEPred=-3.32D-12 R=-6.84D-01 Trust test=-6.84D-01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00168 0.00284 0.00321 0.00434 0.00613 Eigenvalues --- 0.00805 0.00955 0.01167 0.01342 0.01630 Eigenvalues --- 0.01805 0.01900 0.02047 0.02071 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02184 0.02193 Eigenvalues --- 0.02195 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02303 0.02422 Eigenvalues --- 0.02496 0.02519 0.03257 0.04599 0.04692 Eigenvalues --- 0.04912 0.05174 0.05451 0.05555 0.05604 Eigenvalues --- 0.05839 0.05954 0.06623 0.06928 0.07248 Eigenvalues --- 0.07409 0.08561 0.08584 0.09717 0.12671 Eigenvalues --- 0.14903 0.15578 0.15751 0.15915 0.15958 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16016 0.16051 0.16129 0.16767 0.18317 Eigenvalues --- 0.18949 0.19722 0.21020 0.22028 0.22174 Eigenvalues --- 0.22578 0.22932 0.23297 0.23399 0.23979 Eigenvalues --- 0.24406 0.24678 0.24841 0.24974 0.25025 Eigenvalues --- 0.25113 0.25424 0.25785 0.25962 0.27382 Eigenvalues --- 0.27837 0.29434 0.29800 0.30681 0.31589 Eigenvalues --- 0.33095 0.33702 0.34452 0.34530 0.34556 Eigenvalues --- 0.34665 0.34731 0.34819 0.35327 0.35419 Eigenvalues --- 0.35444 0.35472 0.35491 0.35494 0.35610 Eigenvalues --- 0.35849 0.35964 0.36123 0.36511 0.36978 Eigenvalues --- 0.40368 0.40396 0.41085 0.41935 0.42430 Eigenvalues --- 0.43012 0.44274 0.45515 0.46002 0.46689 Eigenvalues --- 0.46905 0.46974 0.47520 0.47688 0.48018 Eigenvalues --- 0.48109 0.48924 0.49436 0.51914 0.52421 Eigenvalues --- 0.53165 0.54158 0.55101 0.57099 0.59575 Eigenvalues --- 0.62982 0.68280 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.59175871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67787512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.100693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695878 2 9 0 -1.993768 10.815515 2.800095 3 9 0 2.388005 9.358648 -0.035176 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204811 5.090107 6 7 0 2.123545 10.932240 5.938788 7 7 0 2.689376 12.625405 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211902 11.969813 10 6 0 3.042735 11.808910 5.576653 11 6 0 1.465902 12.211274 4.272130 12 6 0 -0.110280 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353013 8.343196 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476256 7.894443 5.808792 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864780 7.031654 7.769283 19 6 0 2.980461 4.691932 11.259667 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115464 6.359776 10.059215 22 6 0 0.815419 5.786051 10.908555 23 6 0 2.015123 5.281616 10.386992 24 6 0 2.268611 5.359701 9.011274 25 6 0 1.327924 5.932793 8.170689 26 6 0 0.069553 9.646426 2.735329 27 6 0 1.185952 9.288720 1.978977 28 6 0 1.300800 9.718920 0.666417 29 6 0 0.337346 10.504867 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000736 11.864034 6.076386 33 1 0 0.809914 12.608172 3.509857 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211442 8.977891 4.142845 36 1 0 -2.733970 7.070126 8.957614 37 1 0 -1.029355 6.766329 10.479661 38 1 0 0.623660 5.733439 11.974787 39 1 0 3.196931 4.969051 8.608391 40 1 0 1.518724 5.986889 7.104747 41 1 0 1.958573 8.674413 2.424215 42 1 0 0.461074 10.822336 -0.974529 43 1 0 -1.567675 11.481688 0.370866 44 1 0 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6.334365 9.519323 4.972457 5.920384 18 C 2.540604 6.347050 8.769555 4.067628 5.338470 19 C 8.183046 11.567436 12.235307 7.969156 9.163719 20 C 3.979620 7.630073 9.466302 4.743876 6.049295 21 C 4.695144 8.722182 10.823924 6.068079 7.047840 22 C 6.069150 9.946565 11.619024 6.954024 7.956444 23 C 6.759137 10.210595 11.197447 6.756148 7.997349 24 C 6.292587 9.301211 9.891617 5.598228 7.132990 25 C 4.977818 7.982349 8.955249 4.460292 6.109907 26 C 5.261052 2.372395 3.624049 2.357579 3.009881 27 C 6.418432 3.621597 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835694 3.614952 2.350978 4.946038 5.142456 30 C 6.922925 2.342220 3.607779 4.796172 4.703923 31 C 5.602606 1.352604 4.066224 3.684738 3.674166 32 H 8.000495 6.911407 6.799194 4.784352 3.123217 33 H 6.770914 3.402649 5.061328 4.301731 2.134859 34 H 4.095730 4.775149 5.736865 0.977393 3.242181 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447638 7.245059 10.599163 6.036193 6.844089 37 H 4.418989 8.735086 11.356068 6.572397 7.302812 38 H 6.765739 10.809875 12.668633 7.976321 8.807542 39 H 7.118186 9.739651 9.728010 5.785079 7.457323 40 H 4.922087 7.360928 7.943735 3.609373 5.608141 41 H 6.555177 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364790 2.554701 4.507724 5.765582 5.433816 44 H 4.146278 2.310779 6.150718 3.359431 2.072050 45 H 3.494621 3.840856 6.765599 2.718809 2.043684 46 H 4.204253 4.648603 5.471177 2.622917 5.177453 47 H 3.462096 4.386234 6.569879 3.940319 5.954645 48 H 4.608883 3.467643 4.877598 3.358657 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177855 11.268248 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955389 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470370 13 C 3.293311 4.409500 2.965170 10.001244 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925860 3.169080 10.357259 6.777160 16 C 4.712078 6.427649 1.304424 8.888074 5.983162 17 C 6.031016 8.037044 2.305437 7.755986 7.346731 18 C 5.243602 7.367134 1.377548 6.858367 6.549693 19 C 8.245453 10.393316 6.482126 1.162500 9.107794 20 C 5.632267 7.869116 2.461145 5.389698 6.856537 21 C 6.549695 8.800995 3.730702 4.829857 7.730501 22 C 7.272759 9.523528 4.875031 3.508366 8.346553 23 C 7.192206 9.404043 5.085669 2.591194 8.173183 24 C 6.365092 8.535511 4.248330 3.508818 7.347665 25 C 5.532528 7.729256 2.867770 4.830918 6.648184 26 C 4.016759 4.363156 4.421263 11.334530 4.646425 27 C 4.388661 4.473573 5.177135 11.499835 4.768886 28 C 5.472382 5.046933 6.526385 12.812882 5.613628 29 C 6.164076 5.500203 7.201683 13.904157 6.285841 30 C 5.905936 5.406412 6.683359 13.777531 6.192895 31 C 4.901067 4.857243 5.358595 12.559021 5.422564 32 H 2.100242 2.150325 6.358957 9.661409 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255716 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122873 3.320553 10.940878 6.138147 36 H 6.901064 8.926676 3.349461 7.712915 8.201054 37 H 6.922075 9.126774 4.072061 5.633705 8.127056 38 H 8.106199 10.337699 5.833590 3.491102 9.148737 39 H 6.621069 8.679504 4.888203 3.492274 7.483240 40 H 5.116812 7.208202 2.520874 5.645223 6.209156 41 H 4.180577 4.546512 4.919689 10.691038 4.575843 42 H 7.111248 6.225434 8.275001 14.905524 7.110295 43 H 6.702892 6.075383 7.445077 14.691178 6.961550 44 H 3.259876 3.955162 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635317 6.960765 2.985411 9.629151 6.663780 47 H 6.634472 7.915124 3.468626 10.540273 7.739107 48 H 6.076571 6.932349 4.175694 11.318304 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207148 4.782712 4.811489 3.912241 4.669196 18 C 6.670129 4.379781 4.263669 3.667413 4.342863 19 C 10.375937 8.958926 8.918263 8.913417 9.256382 20 C 7.387264 5.359609 5.275727 4.929672 5.473853 21 C 8.380399 6.405433 6.522590 6.142145 6.763098 22 C 9.260062 7.483850 7.588123 7.339696 7.878682 23 C 9.258150 7.670877 7.619602 7.537171 7.927589 24 C 8.369461 6.824727 6.587475 6.593314 6.867899 25 C 7.391693 5.626492 5.332372 5.231773 5.558156 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628631 7.627905 33 H 1.081161 2.855709 3.586420 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469288 3.061166 35 H 4.898402 2.735572 2.167468 1.093475 2.153836 36 H 8.125521 5.740507 5.870769 4.948528 5.668800 37 H 8.625959 6.561992 6.816685 6.309091 7.040207 38 H 10.099636 8.346838 8.550963 8.270924 8.856912 39 H 8.616810 7.279883 6.927653 7.069040 7.210617 40 H 6.838822 5.136510 4.613801 4.607239 4.787298 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995473 5.073766 4.697688 5.095532 5.347041 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783238 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158131 3.762428 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538314 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853194 6.606903 11.479461 7.760305 32 H 6.769542 7.948973 7.063359 8.907660 7.160206 33 H 5.721094 7.615809 7.214213 11.288830 8.079674 34 H 2.422265 4.169647 3.154448 7.092792 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825908 2.737477 2.728303 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779969 4.033668 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050833 9.621923 13.914191 10.608678 43 H 6.515192 8.777075 8.662184 13.614416 9.866040 44 H 3.376300 5.132752 5.001091 9.872145 6.121535 45 H 2.554507 3.921230 3.532266 8.118608 4.475736 46 H 2.763839 4.791489 4.182293 8.565370 5.077944 47 H 2.689288 4.480344 4.393032 9.430391 5.579094 48 H 3.434349 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029670 9.069754 9.021350 7.911975 6.702068 27 C 8.692677 9.599132 9.350889 8.127886 7.044125 28 C 10.075431 10.982005 10.709319 9.464464 8.405331 29 C 10.838701 11.844926 11.698455 10.508235 9.367744 30 C 10.322955 11.429227 11.445690 10.350140 9.120503 31 C 8.969674 10.099878 10.177890 9.134794 7.873261 32 H 7.943732 8.392733 8.114937 7.343035 6.834446 33 H 9.099058 10.063900 10.120570 9.215949 8.157964 34 H 5.100232 5.994694 5.839509 4.721670 3.527326 35 H 6.800814 8.069978 8.397360 7.540807 6.166300 36 H 2.928258 4.248903 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243324 9.035123 8.655638 7.380567 6.398137 42 H 11.915970 12.911135 12.735729 11.524922 10.406444 43 H 11.054728 12.213202 12.312600 11.262880 10.000599 44 H 7.088364 8.245449 8.554777 7.776730 6.540897 45 H 5.419384 6.517950 6.812133 6.091198 4.901679 46 H 6.433013 7.420055 7.299396 6.144407 4.914538 47 H 6.774085 7.930516 8.086627 7.124355 5.812858 48 H 7.825883 8.928167 8.927566 7.816006 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615571 5.598572 6.415523 7.178346 7.192349 33 H 3.149598 3.674746 4.083369 4.072521 3.594072 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210832 37 H 8.335301 9.139567 10.509386 11.159062 10.518856 38 H 10.049184 10.624143 12.009239 12.842793 12.380987 39 H 8.133338 8.164111 9.446244 10.582456 10.566443 40 H 5.880827 6.106255 7.444975 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956012 5.401824 48 H 2.662818 3.187498 3.923650 4.231868 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829671 7.117552 4.765313 3.473883 0.000000 36 H 7.851141 8.754387 8.538567 5.212291 5.205247 37 H 9.142115 8.406976 9.278373 5.630294 6.814952 38 H 11.035554 9.153140 10.906497 7.019336 8.938880 39 H 9.428645 7.389042 9.489419 5.009774 8.078514 40 H 7.113406 6.462101 7.567499 2.739418 5.624330 41 H 3.368912 5.261412 4.239398 3.170841 4.520488 42 H 3.389608 7.957998 4.839485 6.929729 6.060680 43 H 2.135774 7.981625 4.095749 6.552526 4.572884 44 H 2.806999 5.154148 2.675752 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555355 3.025011 46 H 4.245928 7.406775 6.246588 2.638701 3.062198 47 H 4.424134 8.587780 6.821958 3.869897 2.512086 48 H 3.062221 7.870173 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305348 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763604 4.300033 4.958090 2.472513 0.000000 41 H 8.202377 8.801063 10.081901 7.314866 5.415130 42 H 11.087599 12.242183 13.914312 11.557604 9.474960 43 H 9.723907 11.167459 13.133747 11.531380 9.223006 44 H 6.023368 7.103468 9.054757 8.290125 6.096456 45 H 4.826325 5.526157 7.338623 6.660485 4.587248 46 H 5.802896 6.868020 8.444692 6.372252 4.036940 47 H 5.371058 6.958151 8.858614 7.544363 5.157879 48 H 6.700404 8.105631 9.917238 8.081467 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392856 6.056012 4.762063 4.404353 47 H 4.891467 6.869915 5.981671 4.903236 4.822849 48 H 3.550730 5.128711 4.541500 4.411771 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508366134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000037 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3101 756. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000000647 0.000000288 2 9 0.000000332 0.000001103 0.000000669 3 9 -0.000000408 0.000000440 -0.000000063 4 8 -0.000000079 -0.000000022 -0.000000146 5 7 0.000000551 -0.000000273 0.000000426 6 7 0.000000789 -0.000000553 0.000000312 7 7 0.000001083 -0.000000573 0.000000591 8 7 -0.000000105 0.000000086 -0.000000106 9 7 -0.000000455 -0.000002090 -0.000001168 10 6 0.000000841 -0.000000637 0.000000129 11 6 0.000001031 0.000000023 0.000000541 12 6 0.000000477 0.000000110 0.000000377 13 6 0.000000003 0.000000399 0.000000201 14 6 -0.000000152 0.000000628 0.000000180 15 6 -0.000000611 0.000000810 -0.000000054 16 6 -0.000000285 0.000000441 0.000000023 17 6 -0.000000069 0.000000230 0.000000047 18 6 -0.000000233 -0.000000122 -0.000000091 19 6 -0.000000333 -0.000001802 -0.000000933 20 6 -0.000000199 -0.000000516 -0.000000345 21 6 -0.000000085 -0.000000707 -0.000000318 22 6 -0.000000124 -0.000001086 -0.000000518 23 6 -0.000000401 -0.000001298 -0.000000805 24 6 -0.000000468 -0.000001177 -0.000000838 25 6 -0.000000359 -0.000000781 -0.000000569 26 6 0.000000013 0.000000540 0.000000252 27 6 -0.000000116 0.000000376 -0.000000014 28 6 -0.000000198 0.000000603 0.000000077 29 6 -0.000000055 0.000000960 0.000000367 30 6 0.000000129 0.000001144 0.000000521 31 6 0.000000062 0.000000999 0.000000474 32 1 0.000000922 -0.000001118 0.000000181 33 1 0.000000829 0.000000249 0.000000628 34 1 -0.000000206 -0.000000149 -0.000000104 35 1 -0.000000009 0.000000935 0.000000364 36 1 0.000000020 0.000000200 0.000000064 37 1 0.000000096 -0.000000514 -0.000000164 38 1 -0.000000018 -0.000001236 -0.000000530 39 1 -0.000000614 -0.000001362 -0.000000951 40 1 -0.000000513 -0.000000641 -0.000000593 41 1 -0.000000302 0.000000102 -0.000000142 42 1 -0.000000093 0.000001122 0.000000405 43 1 0.000000235 0.000001430 0.000000748 44 1 0.000000626 0.000000473 0.000000601 45 1 0.000000503 0.000000019 0.000000360 46 1 -0.000000748 0.000000547 -0.000000275 47 1 -0.000000741 0.000001035 -0.000000076 48 1 -0.000000635 0.000001008 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000034 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 22 28 DE= -2.14D-11 DEPred=-6.10D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00280 0.00321 0.00443 0.00537 Eigenvalues --- 0.00804 0.00960 0.01180 0.01336 0.01629 Eigenvalues --- 0.01805 0.01903 0.02053 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02192 Eigenvalues --- 0.02195 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02304 0.02423 Eigenvalues --- 0.02496 0.02519 0.03264 0.04611 0.04691 Eigenvalues --- 0.04948 0.05172 0.05454 0.05556 0.05604 Eigenvalues --- 0.05861 0.05964 0.06628 0.06912 0.07308 Eigenvalues --- 0.07416 0.08567 0.08590 0.09728 0.12677 Eigenvalues --- 0.14890 0.15581 0.15758 0.15922 0.15960 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16017 0.16051 0.16131 0.16786 0.18401 Eigenvalues --- 0.18949 0.19788 0.20855 0.22033 0.22214 Eigenvalues --- 0.22684 0.22912 0.23295 0.23400 0.23965 Eigenvalues --- 0.24435 0.24684 0.24845 0.24969 0.25028 Eigenvalues --- 0.25106 0.25485 0.25784 0.25989 0.27328 Eigenvalues --- 0.27824 0.29422 0.29794 0.30686 0.31614 Eigenvalues --- 0.33036 0.33781 0.34451 0.34531 0.34557 Eigenvalues --- 0.34665 0.34735 0.34823 0.35327 0.35419 Eigenvalues --- 0.35441 0.35472 0.35493 0.35495 0.35601 Eigenvalues --- 0.35859 0.35970 0.36129 0.36495 0.36942 Eigenvalues --- 0.40347 0.40433 0.41087 0.41938 0.42431 Eigenvalues --- 0.43006 0.44272 0.45514 0.45905 0.46703 Eigenvalues --- 0.46950 0.46974 0.47525 0.47714 0.47977 Eigenvalues --- 0.48100 0.48824 0.49488 0.51952 0.52434 Eigenvalues --- 0.53244 0.54126 0.55142 0.57071 0.59576 Eigenvalues --- 0.62951 0.68283 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.01540873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81062061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 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0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13295 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.320087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964516 7.976938 6.695872 2 9 0 -1.993770 10.815514 2.800093 3 9 0 2.388013 9.358661 -0.035171 4 8 0 1.080970 8.426196 4.480680 5 7 0 1.111583 11.204809 5.090112 6 7 0 2.123538 10.932239 5.938794 7 7 0 2.689365 12.625411 4.551751 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765745 4.211907 11.969814 10 6 0 3.042725 11.808913 5.576662 11 6 0 1.465893 12.211276 4.272139 12 6 0 -0.110285 10.434035 5.116555 13 6 0 -0.055154 9.193701 4.184744 14 6 0 -1.353013 8.343189 4.379381 15 6 0 -1.366639 7.119359 3.456399 16 6 0 -1.476256 7.894434 5.808786 17 6 0 -2.183983 7.277400 8.050786 18 6 0 -0.864778 7.031649 7.769278 19 6 0 2.980462 4.691936 11.259668 20 6 0 0.122771 6.436819 8.679320 21 6 0 -0.115443 6.359818 10.059218 22 6 0 0.815441 5.786096 10.908559 23 6 0 2.015124 5.281619 10.386991 24 6 0 2.268594 5.359661 9.011267 25 6 0 1.327907 5.932752 8.170681 26 6 0 0.069554 9.646428 2.735329 27 6 0 1.185955 9.288725 1.978979 28 6 0 1.300805 9.718928 0.666420 29 6 0 0.337352 10.504876 0.054688 30 6 0 -0.781140 10.868680 0.796921 31 6 0 -0.894113 10.438535 2.108587 32 1 0 4.000725 11.864038 6.076397 33 1 0 0.809904 12.608175 3.509867 34 1 0 0.896687 7.978649 5.329820 35 1 0 -2.211443 8.977883 4.142841 36 1 0 -2.733968 7.070117 8.957610 37 1 0 -1.029318 6.766406 10.479666 38 1 0 0.623698 5.733517 11.974795 39 1 0 3.196898 4.968979 8.608381 40 1 0 1.518691 5.986816 7.104735 41 1 0 1.958576 8.674417 2.424217 42 1 0 0.461082 10.822348 -0.974524 43 1 0 -1.567671 11.481695 0.370868 44 1 0 -0.941767 11.084255 4.839892 45 1 0 -0.250787 10.109807 6.149150 46 1 0 -0.486055 6.498847 3.638384 47 1 0 -2.261371 6.517978 3.635945 48 1 0 -1.366070 7.427758 2.408076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917006 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792783 0.000000 5 N 5.441709 3.878009 5.595182 2.844826 0.000000 6 N 5.932559 5.178541 6.183393 3.081119 1.348558 7 N 7.627051 5.317498 5.639355 4.497264 2.190282 8 N 2.553689 5.261007 7.401287 2.756796 4.375931 9 N 9.342716 12.683194 13.134187 9.003075 10.162458 10 C 7.212739 5.836305 6.158332 4.061088 2.081102 11 C 6.590343 4.010528 5.247918 3.810313 1.344467 12 C 4.083895 3.009823 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495100 14 C 2.845560 3.002849 5.874924 2.437504 3.842947 15 C 3.712524 3.805994 5.594904 2.957662 5.049901 16 C 1.734544 4.225252 7.157400 2.930195 4.262861 17 C 1.713002 6.334366 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769553 4.067625 5.338464 19 C 8.183045 11.567436 12.235305 7.969155 9.163713 20 C 3.979620 7.630073 9.466300 4.743874 6.049288 21 C 4.695145 8.722168 10.823910 6.068064 7.047804 22 C 6.069151 9.946553 11.619012 6.954010 7.956411 23 C 6.759136 10.210594 11.197445 6.756147 7.997343 24 C 6.292585 9.301223 9.891628 5.598241 7.133013 25 C 4.977816 7.982362 8.955260 4.460308 6.109933 26 C 5.261052 2.372395 3.624050 2.357579 3.009880 27 C 6.418432 3.621597 2.346622 2.648299 3.654594 28 C 7.588266 4.075449 1.343147 4.033369 4.670406 29 C 7.835695 3.614951 2.350978 4.946038 5.142454 30 C 6.922927 2.342220 3.607779 4.796172 4.703921 31 C 5.602607 1.352604 4.066224 3.684738 3.674165 32 H 8.000492 6.911406 6.799192 4.784354 3.123217 33 H 6.770910 3.402646 5.061330 4.301732 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242182 35 H 2.843760 2.286316 6.225414 3.355366 4.110842 36 H 2.447639 7.245060 10.599162 6.036191 6.844084 37 H 4.418991 8.735060 11.356044 6.572370 7.302751 38 H 6.765741 10.809856 12.668614 7.976301 8.807493 39 H 7.118183 9.739672 9.728031 5.785103 7.457368 40 H 4.922083 7.360954 7.943759 3.609410 5.608199 41 H 6.555176 4.510721 2.588667 2.249632 3.771906 42 H 8.869389 4.502675 2.595733 5.990415 6.111403 43 H 7.364793 2.554701 4.507724 5.765582 5.433814 44 H 4.146275 2.310781 6.150719 3.359431 2.072049 45 H 3.494618 3.840858 6.765598 2.718808 2.043684 46 H 4.204253 4.648607 5.471181 2.622920 5.177455 47 H 3.462099 4.386236 6.569881 3.940320 5.954645 48 H 4.608885 3.467646 4.877600 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432126 0.000000 9 N 9.177849 11.268242 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955382 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599885 3.369577 10.035220 3.470370 13 C 3.293312 4.409502 2.965168 10.001243 4.286447 14 C 4.606664 5.891346 2.475509 10.044096 5.724268 15 C 5.734254 6.925862 3.169082 10.357262 6.777162 16 C 4.712078 6.427649 1.304424 8.888073 5.983162 17 C 6.031011 8.037038 2.305437 7.755985 7.346726 18 C 5.243597 7.367128 1.377548 6.858367 6.549687 19 C 8.245447 10.393310 6.482126 1.162500 9.107787 20 C 5.632259 7.869110 2.461146 5.389698 6.856530 21 C 6.549653 8.800953 3.730698 4.829857 7.730457 22 C 7.272721 9.523488 4.875028 3.508366 8.346511 23 C 7.192199 9.404037 5.085669 2.591194 8.173175 24 C 6.365120 8.535540 4.248333 3.508818 7.347696 25 C 5.532560 7.729288 2.867775 4.830918 6.648218 26 C 4.016758 4.363157 4.421262 11.334529 4.646425 27 C 4.388660 4.473575 5.177134 11.499834 4.768886 28 C 5.472379 5.046933 6.526384 12.812881 5.613626 29 C 6.164073 5.500201 7.201683 13.904156 6.285838 30 C 5.905934 5.406409 6.683360 13.777530 6.192892 31 C 4.901066 4.857241 5.358595 12.559020 5.422562 32 H 2.100242 2.150325 6.358955 9.661402 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255719 5.040980 1.904533 8.155327 4.397423 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901058 8.926669 3.349461 7.712912 8.201048 37 H 6.922007 9.126703 4.072054 5.633706 8.126984 38 H 8.106142 10.337638 5.833585 3.491101 9.148674 39 H 6.621123 8.679561 4.888208 3.492273 7.483301 40 H 5.116881 7.208269 2.520883 5.645223 6.209227 41 H 4.180577 4.546516 4.919687 10.691037 4.575845 42 H 7.111245 6.225432 8.275001 14.905523 7.110291 43 H 6.702889 6.075379 7.445079 14.691177 6.961546 44 H 3.259875 3.955162 4.079739 10.964744 4.116326 45 H 2.521520 4.186220 2.760630 9.208576 3.749924 46 H 5.635319 6.960770 2.985413 9.629154 6.663784 47 H 6.634473 7.915126 3.468629 10.540279 7.739109 48 H 6.076571 6.932351 4.175695 11.318306 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563871 0.000000 15 C 5.883561 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782706 4.811487 3.912241 4.669199 18 C 6.670123 4.379775 4.263666 3.667413 4.342866 19 C 10.375931 8.958920 8.918262 8.913417 9.256385 20 C 7.387257 5.359603 5.275725 4.929672 5.473857 21 C 8.380362 6.405403 6.522574 6.142141 6.763106 22 C 9.260027 7.483824 7.588109 7.339693 7.878690 23 C 9.258144 7.670871 7.619600 7.537171 7.927592 24 C 8.369486 6.824743 6.587487 6.593319 6.867897 25 C 7.391721 5.626512 5.332386 5.231778 5.558154 26 C 3.299999 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386372 4.722950 3.806979 4.766706 4.653709 29 C 4.687462 5.082115 4.350931 5.121835 5.092833 30 C 4.350732 4.392972 3.848370 4.420312 4.633901 31 C 3.659672 3.108421 2.562010 3.123711 3.613421 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860490 5.904854 34 H 4.399752 2.662404 1.921861 2.469287 3.061165 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668804 37 H 8.625896 6.561942 6.816657 6.309082 7.040216 38 H 10.099583 8.346800 8.550943 8.270919 8.856922 39 H 8.616858 7.279915 6.927676 7.069048 7.210612 40 H 6.838881 5.136554 4.613832 4.607249 4.787289 41 H 4.020812 3.824281 2.724741 3.859922 3.813221 42 H 5.519624 6.130130 5.434799 6.172639 6.056879 43 H 4.995470 5.073767 4.697688 5.095534 5.347045 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069893 4.220415 2.783240 2.168477 1.092512 47 H 6.834536 4.706897 3.511135 2.170070 1.092905 48 H 5.863172 4.236810 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798505 24 C 5.541197 4.942236 3.762460 2.451106 2.423843 25 C 4.158134 3.762423 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755401 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522539 7.896950 11.845201 8.738797 29 C 6.573677 8.983947 8.545369 12.896816 9.538313 30 C 5.869252 8.214853 7.958867 12.718918 9.087940 31 C 4.528003 6.853194 6.606903 11.479461 7.760304 32 H 6.769542 7.948967 7.063353 8.907653 7.160199 33 H 5.721093 7.615804 7.214207 11.288825 8.079667 34 H 2.422264 4.169645 3.154446 7.092792 3.767670 35 H 2.118899 4.261974 4.330401 9.796654 5.699579 36 H 3.489474 1.080638 2.215283 6.603781 2.939297 37 H 4.825901 2.737486 2.728302 4.581502 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183397 5.881633 4.632054 2.674494 3.407323 40 H 3.779974 4.033661 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745234 6.892266 42 H 7.638014 10.050833 9.621923 13.914190 10.608677 43 H 6.515194 8.777077 8.662185 13.614415 9.866040 44 H 3.376299 5.132746 5.001084 9.872140 6.121528 45 H 2.554506 3.921223 3.532259 8.118601 4.475728 46 H 2.763839 4.791492 4.182295 8.565374 5.077947 47 H 2.689289 4.480350 4.393037 9.430397 5.579100 48 H 3.434350 5.703663 5.399138 10.233657 6.521282 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029655 9.069741 9.021349 7.911987 6.702081 27 C 8.692663 9.599119 9.350887 8.127898 7.044138 28 C 10.075417 10.981993 10.709317 9.464475 8.405344 29 C 10.838687 11.844913 11.698454 10.508246 9.367757 30 C 10.322942 11.429215 11.445689 10.350152 9.120516 31 C 8.969659 10.099865 10.177889 9.134806 7.873274 32 H 7.943686 8.392688 8.114930 7.343069 6.834482 33 H 9.099023 10.063868 10.120564 9.215971 8.157989 34 H 5.100218 5.994683 5.839508 4.721682 3.527342 35 H 6.800808 8.069973 8.397359 7.540811 6.166305 36 H 2.928265 4.248907 5.272166 5.287170 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655637 7.380579 6.398150 42 H 11.915957 12.911123 12.735728 11.524933 10.406456 43 H 11.054714 12.213190 12.312599 11.262891 10.000611 44 H 7.088334 8.245422 8.554771 7.776745 6.540914 45 H 5.419350 6.517921 6.812125 6.091213 4.901699 46 H 6.433023 7.420064 7.299400 6.144404 4.914533 47 H 6.774102 7.930532 8.086632 7.124351 5.812852 48 H 7.825889 8.928172 8.927568 7.816005 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615571 5.598571 6.415521 7.178342 7.192346 33 H 3.149599 3.674749 4.083371 4.072521 3.594070 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997053 5.053816 4.100739 36 H 7.294785 8.305980 9.593718 10.024600 9.210834 37 H 8.335275 9.139541 10.509361 11.159037 10.518831 38 H 10.049163 10.624123 12.009219 12.842773 12.380967 39 H 8.133360 8.164133 9.446266 10.582478 10.566465 40 H 5.880856 6.106283 7.445001 8.456453 8.301225 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051899 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003937 4.722989 5.635003 5.956015 5.401827 48 H 2.662819 3.187499 3.923652 4.231871 3.844204 31 32 33 34 35 31 C 0.000000 32 H 6.460265 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028785 4.975165 0.000000 35 H 2.829674 7.117553 4.765314 3.473883 0.000000 36 H 7.851142 8.754380 8.538561 5.212288 5.205248 37 H 9.142089 8.406900 9.278314 5.630271 6.814940 38 H 11.035534 9.153071 10.906448 7.019319 8.938872 39 H 9.428667 7.389109 9.489463 5.009796 8.078522 40 H 7.113433 6.462176 7.567552 2.739455 5.624340 41 H 3.368912 5.261414 4.239402 3.170840 4.520488 42 H 3.389608 7.957995 4.839485 6.929728 6.060683 43 H 2.135774 7.981621 4.095746 6.552526 4.572888 44 H 2.807001 5.154147 2.675752 3.642078 2.556318 45 H 4.104642 4.599780 3.785859 2.555354 3.025013 46 H 4.245932 7.406780 6.246592 2.638702 3.062198 47 H 4.424136 8.587783 6.821958 3.869897 2.512084 48 H 3.062224 7.870175 5.725864 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801038 10.081882 7.314889 5.415159 42 H 11.087600 12.242159 13.914292 11.557625 9.474985 43 H 9.723909 11.167434 13.133727 11.531401 9.223031 44 H 6.023362 7.103417 9.054718 8.290155 6.096495 45 H 4.826318 5.526102 7.338581 6.660515 4.587292 46 H 5.802898 6.868032 8.444704 6.372245 4.036926 47 H 5.371064 6.958175 8.858636 7.544351 5.157859 48 H 6.700407 8.105638 9.917245 8.081464 5.697084 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404354 47 H 4.891468 6.869918 5.981674 4.903236 4.822850 48 H 3.550730 5.128714 4.541504 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508336472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000034 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000099 0.000000615 0.000000381 2 9 0.000000429 0.000001048 0.000000715 3 9 -0.000000350 0.000000415 -0.000000129 4 8 -0.000000064 -0.000000088 -0.000000186 5 7 0.000000680 0.000000017 0.000000513 6 7 0.000000686 -0.000000574 0.000000056 7 7 0.000000983 -0.000000339 0.000000299 8 7 -0.000000084 -0.000000113 -0.000000157 9 7 -0.000000477 -0.000002094 -0.000001196 10 6 0.000000938 -0.000000906 0.000000559 11 6 0.000000612 -0.000000385 0.000000521 12 6 0.000000657 0.000000238 0.000000230 13 6 0.000000208 0.000000502 0.000000225 14 6 -0.000000155 0.000000433 0.000000119 15 6 -0.000000638 0.000000934 -0.000000008 16 6 -0.000000409 0.000000538 0.000000169 17 6 -0.000000116 0.000000302 -0.000000031 18 6 -0.000000069 -0.000000044 -0.000000083 19 6 -0.000000435 -0.000001697 -0.000001021 20 6 -0.000000187 -0.000000498 -0.000000443 21 6 -0.000000055 -0.000000695 -0.000000360 22 6 -0.000000140 -0.000001142 -0.000000604 23 6 -0.000000267 -0.000001398 -0.000000690 24 6 -0.000000525 -0.000001084 -0.000000781 25 6 -0.000000410 -0.000000752 -0.000000566 26 6 -0.000000031 0.000000589 0.000000118 27 6 -0.000000212 0.000000378 0.000000117 28 6 -0.000000271 0.000000625 0.000000111 29 6 0.000000014 0.000000978 0.000000290 30 6 0.000000087 0.000001112 0.000000690 31 6 0.000000065 0.000000889 0.000000484 32 1 0.000001041 -0.000001078 0.000000206 33 1 0.000000988 0.000000256 0.000000723 34 1 -0.000000169 -0.000000160 -0.000000028 35 1 -0.000000038 0.000001004 0.000000328 36 1 -0.000000057 0.000000162 0.000000105 37 1 0.000000049 -0.000000577 -0.000000144 38 1 -0.000000069 -0.000001283 -0.000000531 39 1 -0.000000586 -0.000001314 -0.000000965 40 1 -0.000000458 -0.000000601 -0.000000582 41 1 -0.000000347 0.000000141 -0.000000138 42 1 -0.000000088 0.000001118 0.000000387 43 1 0.000000219 0.000001432 0.000000732 44 1 0.000000550 0.000000462 0.000000613 45 1 0.000000475 0.000000034 0.000000309 46 1 -0.000000721 0.000000572 -0.000000265 47 1 -0.000000728 0.000001029 -0.000000077 48 1 -0.000000625 0.000000998 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000619 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 0.000000071 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 22 29 DE= 2.27D-11 DEPred=-9.32D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00169 0.00288 0.00322 0.00424 0.00651 Eigenvalues --- 0.00795 0.00946 0.01132 0.01377 0.01630 Eigenvalues --- 0.01805 0.01899 0.02043 0.02070 0.02079 Eigenvalues --- 0.02138 0.02148 0.02182 0.02186 0.02194 Eigenvalues --- 0.02198 0.02210 0.02221 0.02224 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02303 0.02418 Eigenvalues --- 0.02496 0.02515 0.03262 0.04605 0.04690 Eigenvalues --- 0.04879 0.05181 0.05459 0.05557 0.05598 Eigenvalues --- 0.05815 0.05959 0.06632 0.06931 0.07185 Eigenvalues --- 0.07428 0.08567 0.08597 0.09713 0.12687 Eigenvalues --- 0.14956 0.15575 0.15751 0.15884 0.15956 Eigenvalues --- 0.15998 0.16000 0.16002 0.16010 0.16012 Eigenvalues --- 0.16019 0.16054 0.16137 0.16777 0.18222 Eigenvalues --- 0.18924 0.19705 0.21100 0.22007 0.22092 Eigenvalues --- 0.22464 0.22910 0.23316 0.23397 0.23971 Eigenvalues --- 0.24380 0.24672 0.24837 0.24963 0.25030 Eigenvalues --- 0.25102 0.25471 0.25791 0.25919 0.27392 Eigenvalues --- 0.27833 0.29446 0.29815 0.30745 0.31622 Eigenvalues --- 0.33028 0.33856 0.34451 0.34533 0.34559 Eigenvalues --- 0.34656 0.34737 0.34828 0.35328 0.35419 Eigenvalues --- 0.35436 0.35475 0.35489 0.35497 0.35587 Eigenvalues --- 0.35854 0.35952 0.36049 0.36506 0.37123 Eigenvalues --- 0.40295 0.40400 0.40988 0.41920 0.42433 Eigenvalues --- 0.43019 0.44264 0.45514 0.45994 0.46695 Eigenvalues --- 0.46938 0.46980 0.47537 0.47722 0.48059 Eigenvalues --- 0.48109 0.48834 0.49468 0.51854 0.52337 Eigenvalues --- 0.53319 0.54093 0.55125 0.56945 0.59616 Eigenvalues --- 0.62962 0.68267 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.08900262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69238904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00001 -0.00001 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11314 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 -0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00001 -0.00001 -1.55961 D15 2.57804 0.00000 0.00000 -0.00001 -0.00001 2.57804 D16 0.53801 0.00000 0.00000 -0.00001 -0.00001 0.53800 D17 1.54226 -0.00000 0.00000 -0.00001 -0.00001 1.54224 D18 -0.60329 -0.00000 0.00000 -0.00001 -0.00001 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00001 -0.00001 -2.64334 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 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0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01167 D49 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00746 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36329 0.00000 0.00000 0.00000 0.00000 2.36329 D64 -0.80570 0.00000 0.00000 -0.00001 -0.00001 -0.80570 D65 -1.77085 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.950659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976959 6.695883 2 9 0 -1.993769 10.815517 2.800094 3 9 0 2.387999 9.358636 -0.035179 4 8 0 1.080971 8.426203 4.480684 5 7 0 1.111593 11.204815 5.090103 6 7 0 2.123542 10.932250 5.938793 7 7 0 2.689386 12.625399 4.551730 8 7 0 -0.489882 7.380832 6.490549 9 7 0 3.765743 4.211893 11.969809 10 6 0 3.042737 11.808913 5.576654 11 6 0 1.465913 12.211268 4.272118 12 6 0 -0.110279 10.434048 5.116550 13 6 0 -0.055153 9.193708 4.184745 14 6 0 -1.353014 8.343200 4.379389 15 6 0 -1.366643 7.119366 3.456413 16 6 0 -1.476255 7.894450 5.808796 17 6 0 -2.183983 7.277415 8.050795 18 6 0 -0.864779 7.031658 7.769286 19 6 0 2.980460 4.691925 11.259665 20 6 0 0.122769 6.436821 8.679325 21 6 0 -0.115477 6.359747 10.059213 22 6 0 0.815406 5.786020 10.908552 23 6 0 2.015122 5.281611 10.386991 24 6 0 2.268623 5.359726 9.011277 25 6 0 1.327936 5.932820 8.170694 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185949 9.288716 1.978976 28 6 0 1.300795 9.718911 0.666414 29 6 0 0.337342 10.504858 0.054681 30 6 0 -0.781147 10.868669 0.796916 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000735 11.864040 6.076392 33 1 0 0.809931 12.608160 3.509836 34 1 0 0.896688 7.978658 5.329824 35 1 0 -2.211442 8.977894 4.142848 36 1 0 -2.733969 7.070136 8.957619 37 1 0 -1.029378 6.766278 10.479659 38 1 0 0.623637 5.733383 11.974780 39 1 0 3.196952 4.969097 8.608396 40 1 0 1.518745 5.986938 7.104755 41 1 0 1.958569 8.674409 2.424215 42 1 0 0.461069 10.822324 -0.974534 43 1 0 -1.567677 11.481683 0.370862 44 1 0 -0.941759 11.084270 4.839886 45 1 0 -0.250781 10.109825 6.149147 46 1 0 -0.486059 6.498854 3.638399 47 1 0 -2.261375 6.517987 3.635963 48 1 0 -1.366076 7.427761 2.408088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917005 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241135 4.792784 0.000000 5 N 5.441711 3.878011 5.595186 2.844822 0.000000 6 N 5.932557 5.178543 6.183408 3.081121 1.348557 7 N 7.627055 5.317503 5.639354 4.497254 2.190282 8 N 2.553689 5.261008 7.401287 2.756799 4.375936 9 N 9.342717 12.683198 13.134188 9.003078 10.162471 10 C 7.212739 5.836310 6.158345 4.061085 2.081102 11 C 6.590348 4.010533 5.247910 3.810302 1.344467 12 C 4.083899 3.009821 5.825652 2.419678 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712523 3.805992 5.594898 2.957662 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262862 17 C 1.713002 6.334368 9.519322 4.972457 5.920388 18 C 2.540604 6.347053 8.769554 4.067629 5.338474 19 C 8.183047 11.567440 12.235306 7.969158 9.163727 20 C 3.979620 7.630077 9.466301 4.743878 6.049302 21 C 4.695143 8.722195 10.823931 6.068090 7.047868 22 C 6.069150 9.946578 11.619031 6.954033 7.956470 23 C 6.759138 10.210599 11.197446 6.756150 7.997358 24 C 6.292589 9.301207 9.891608 5.598221 7.132979 25 C 4.977820 7.982343 8.955239 4.460283 6.109892 26 C 5.261052 2.372395 3.624049 2.357579 3.009882 27 C 6.418431 3.621596 2.346622 2.648300 3.654596 28 C 7.588264 4.075449 1.343147 4.033370 4.670410 29 C 7.835693 3.614952 2.350978 4.946038 5.142459 30 C 6.922925 2.342220 3.607779 4.796172 4.703925 31 C 5.602606 1.352604 4.066224 3.684738 3.674168 32 H 8.000490 6.911411 6.799211 4.784352 3.123217 33 H 6.770919 3.402651 5.061308 4.301717 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242181 35 H 2.843760 2.286314 6.225411 3.355366 4.110843 36 H 2.447637 7.245061 10.599161 6.036194 6.844092 37 H 4.418988 8.735108 11.356083 6.572414 7.302855 38 H 6.765738 10.809893 12.668645 7.976335 8.807579 39 H 7.118187 9.739640 9.727993 5.785064 7.457298 40 H 4.922090 7.360913 7.943715 3.609351 5.608104 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111408 43 H 7.364790 2.554701 4.507724 5.765582 5.433819 44 H 4.146280 2.310780 6.150720 3.359431 2.072051 45 H 3.494621 3.840855 6.765600 2.718807 2.043683 46 H 4.204253 4.648605 5.471174 2.622919 5.177452 47 H 3.462097 4.386235 6.569875 3.940319 5.954644 48 H 4.608884 3.467645 4.877593 3.358657 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432127 0.000000 9 N 9.177864 11.268253 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955395 0.000000 11 C 2.201402 1.321580 5.663894 11.337270 2.085684 12 C 2.431922 3.599885 3.369585 10.035234 3.470369 13 C 3.293314 4.409498 2.965172 10.001247 4.286447 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734255 6.925857 3.169078 10.357253 6.777161 16 C 4.712076 6.427648 1.304424 8.888074 5.983160 17 C 6.031015 8.037047 2.305437 7.755987 7.346731 18 C 5.243604 7.367136 1.377548 6.858368 6.549693 19 C 8.245462 10.393321 6.482126 1.162500 9.107800 20 C 5.632272 7.869121 2.461145 5.389699 6.856541 21 C 6.549721 8.801024 3.730705 4.829857 7.730528 22 C 7.272785 9.523555 4.875033 3.508365 8.346579 23 C 7.192214 9.404048 5.085669 2.591193 8.173188 24 C 6.365079 8.535491 4.248328 3.508818 7.347646 25 C 5.532510 7.729234 2.867767 4.830918 6.648162 26 C 4.016765 4.363155 4.421264 11.334533 4.646430 27 C 4.388671 4.473571 5.177135 11.499836 4.768893 28 C 5.472392 5.046933 6.526384 12.812883 5.613638 29 C 6.164085 5.500205 7.201683 13.904159 6.285850 30 C 5.905943 5.406416 6.683360 13.777533 6.192903 31 C 4.901072 4.857245 5.358596 12.559024 5.422570 32 H 2.100242 2.150325 6.358956 9.661415 1.081913 33 H 3.230183 2.148998 6.156227 12.280280 3.145784 34 H 3.255721 5.040972 1.904536 8.155330 4.397421 35 H 5.083012 6.122875 3.320554 10.940879 6.138149 36 H 6.901062 8.926679 3.349461 7.712917 8.201053 37 H 6.922117 9.126821 4.072067 5.633704 8.127100 38 H 8.106237 10.337741 5.833593 3.491101 9.148778 39 H 6.621041 8.679466 4.888199 3.492274 7.483203 40 H 5.116772 7.208156 2.520867 5.645223 6.209110 41 H 4.180588 4.546508 4.919688 10.691038 4.575851 42 H 7.111258 6.225438 8.275001 14.905525 7.110305 43 H 6.702898 6.075388 7.445079 14.691181 6.961557 44 H 3.259874 3.955165 4.079747 10.964759 4.116326 45 H 2.521516 4.186220 2.760639 9.208592 3.749921 46 H 5.635320 6.960760 2.985408 9.629144 6.663781 47 H 6.634473 7.915121 3.468623 10.540266 7.739108 48 H 6.076574 6.932346 4.175692 11.318298 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380376 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883555 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965577 2.518957 1.503253 2.479209 17 C 7.207153 4.782716 4.811490 3.912241 4.669194 18 C 6.670133 4.379787 4.263671 3.667413 4.342860 19 C 10.375943 8.958934 8.918267 8.913417 9.256377 20 C 7.387269 5.359617 5.275730 4.929672 5.473849 21 C 8.380428 6.405456 6.522603 6.142148 6.763092 22 C 9.260088 7.483872 7.588135 7.339699 7.878675 23 C 9.258156 7.670885 7.619606 7.537171 7.927584 24 C 8.369445 6.824721 6.587470 6.593311 6.867897 25 C 7.391674 5.626483 5.332365 5.231770 5.558155 26 C 3.299994 2.514539 1.523586 2.534764 2.994771 27 C 3.725344 3.582787 2.532741 3.619712 3.661233 28 C 4.386366 4.722951 3.806979 4.766704 4.653704 29 C 4.687460 5.082116 4.350931 5.121832 5.092828 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627907 33 H 1.081161 2.855710 3.586412 4.860487 5.904844 34 H 4.399744 2.662406 1.921862 2.469286 3.061163 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125526 5.740511 5.870770 4.948527 5.668798 37 H 8.626006 6.562029 6.816706 6.309098 7.040199 38 H 10.099675 8.346868 8.550980 8.270929 8.856904 39 H 8.616777 7.279867 6.927641 7.069035 7.210616 40 H 6.838780 5.136484 4.613782 4.607232 4.787301 41 H 4.020799 3.824282 2.724741 3.859920 3.813217 42 H 5.519622 6.130131 5.434799 6.172636 6.056873 43 H 4.995474 5.073767 4.697688 5.095532 5.347041 44 H 2.718339 1.091187 2.188493 2.809742 4.220780 45 H 3.299446 1.091384 2.176330 2.732750 4.175980 46 H 6.069883 4.220414 2.783238 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863166 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322698 5.203223 4.267186 1.428694 2.798506 24 C 5.541193 4.942242 3.762460 2.451106 2.423843 25 C 4.158130 3.762431 2.485271 3.716503 1.401838 26 C 3.860718 6.240579 5.748976 10.280311 6.755405 27 C 4.868145 7.229714 6.544272 10.511039 7.359235 28 C 6.122480 8.522539 7.896951 11.845203 8.738799 29 C 6.573675 8.983947 8.545370 12.896819 9.538315 30 C 5.869250 8.214853 7.958869 12.718922 9.087943 31 C 4.528002 6.853195 6.606905 11.479465 7.760308 32 H 6.769540 7.948970 7.063358 8.907666 7.160208 33 H 5.721094 7.615817 7.214218 11.288836 8.079680 34 H 2.422264 4.169647 3.154449 7.092794 3.767674 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080639 2.215285 6.603786 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881642 4.632054 2.674494 3.407323 40 H 3.779966 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050833 9.621923 13.914192 10.608679 43 H 6.515192 8.777077 8.662186 13.614419 9.866043 44 H 3.376303 5.132758 5.001097 9.872154 6.121543 45 H 2.554508 3.921235 3.532273 8.118617 4.475745 46 H 2.763838 4.791486 4.182289 8.565363 5.077938 47 H 2.689288 4.480341 4.393028 9.430385 5.579088 48 H 3.434349 5.703658 5.399133 10.233649 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029682 9.069764 9.021353 7.911969 6.702060 27 C 8.692687 9.599141 9.350890 8.127878 7.044116 28 C 10.075440 10.982014 10.709319 9.464456 8.405322 29 C 10.838711 11.844935 11.698457 10.508227 9.367736 30 C 10.322967 11.429238 11.445692 10.350134 9.120496 31 C 8.969686 10.099889 10.177894 9.134788 7.873254 32 H 7.943758 8.392759 8.114942 7.343014 6.834422 33 H 9.099087 10.063927 10.120576 9.215934 8.157947 34 H 5.100242 5.994704 5.839511 4.721664 3.527318 35 H 6.800819 8.069983 8.397361 7.540804 6.166297 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243332 9.035130 8.655638 7.380558 6.398127 42 H 11.915980 12.911144 12.735730 11.524914 10.406435 43 H 11.054740 12.213213 12.312603 11.262874 10.000592 44 H 7.088387 8.245471 8.554786 7.776725 6.540889 45 H 5.419410 6.517973 6.812142 6.091192 4.901670 46 H 6.433004 7.420045 7.299389 6.144404 4.914536 47 H 6.774073 7.930504 8.086620 7.124356 5.812861 48 H 7.825878 8.928161 8.927561 7.816003 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598583 6.415537 7.178359 7.192359 33 H 3.149585 3.674728 4.083351 4.072507 3.594063 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335321 9.139584 10.509402 11.159081 10.518876 38 H 10.049199 10.624156 12.009252 12.842808 12.381003 39 H 8.133325 8.164096 9.446228 10.582441 10.566430 40 H 5.880809 6.106235 7.444956 8.456409 8.301183 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986983 4.051899 45 H 3.459987 4.486506 5.711442 6.135508 5.431714 46 H 3.321363 3.651387 4.732263 5.437747 5.220765 47 H 4.003935 4.722985 5.634997 5.956009 5.401823 48 H 2.662816 3.187495 3.923647 4.231865 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460273 0.000000 33 H 3.094279 4.161989 0.000000 34 H 4.431066 5.028783 4.975155 0.000000 35 H 2.829672 7.117554 4.765315 3.473882 0.000000 36 H 7.851142 8.754383 8.538576 5.212291 5.205247 37 H 9.142135 8.407020 9.278420 5.630311 6.814961 38 H 11.035571 9.153181 10.906537 7.019349 8.938886 39 H 9.428633 7.389002 9.489387 5.009761 8.078509 40 H 7.113390 6.462053 7.567459 2.739395 5.624323 41 H 3.368912 5.261424 4.239380 3.170840 4.520487 42 H 3.389608 7.958013 4.839472 6.929728 6.060680 43 H 2.135774 7.981635 4.095745 6.552525 4.572885 44 H 2.807000 5.154147 2.675760 3.642080 2.556321 45 H 4.104641 4.599777 3.785862 2.555356 3.025012 46 H 4.245929 7.406777 6.246578 2.638698 3.062198 47 H 4.424134 8.587781 6.821952 3.869894 2.512084 48 H 3.062221 7.870177 5.725853 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305334 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801078 10.081913 7.314850 5.415109 42 H 11.087599 12.242201 13.914327 11.557589 9.474943 43 H 9.723908 11.167480 13.133763 11.531368 9.222990 44 H 6.023373 7.103505 9.054787 8.290111 6.096434 45 H 4.826329 5.526197 7.338654 6.660469 4.587222 46 H 5.802893 6.868009 8.444680 6.372252 4.036945 47 H 5.371055 6.958134 8.858599 7.544367 5.157891 48 H 6.700402 8.105627 9.917231 8.081464 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490486 6.392855 6.056012 4.762066 4.404353 47 H 4.891464 6.869912 5.981670 4.903239 4.822850 48 H 3.550726 5.128708 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507149252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000061 -0.000006 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1279 220. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000000630 0.000000301 2 9 0.000000317 0.000001104 0.000000696 3 9 -0.000000393 0.000000445 -0.000000082 4 8 -0.000000072 -0.000000088 -0.000000255 5 7 0.000000461 -0.000000156 0.000000402 6 7 0.000000928 -0.000000586 0.000000417 7 7 0.000000938 -0.000000559 0.000000458 8 7 -0.000000223 0.000000146 -0.000000134 9 7 -0.000000493 -0.000002075 -0.000001209 10 6 0.000000799 -0.000000735 0.000000160 11 6 0.000001072 0.000000060 0.000000592 12 6 0.000000557 -0.000000059 0.000000291 13 6 0.000000089 0.000000473 0.000000245 14 6 -0.000000116 0.000000632 0.000000219 15 6 -0.000000644 0.000000803 -0.000000025 16 6 -0.000000190 0.000000338 -0.000000026 17 6 -0.000000072 0.000000306 -0.000000041 18 6 -0.000000201 -0.000000237 0.000000025 19 6 -0.000000294 -0.000001812 -0.000000899 20 6 -0.000000200 -0.000000476 -0.000000326 21 6 -0.000000091 -0.000000728 -0.000000395 22 6 -0.000000023 -0.000001099 -0.000000590 23 6 -0.000000436 -0.000001300 -0.000000729 24 6 -0.000000552 -0.000001166 -0.000000842 25 6 -0.000000319 -0.000000783 -0.000000547 26 6 0.000000006 0.000000537 0.000000234 27 6 -0.000000084 0.000000360 -0.000000041 28 6 -0.000000298 0.000000630 0.000000118 29 6 -0.000000010 0.000000967 0.000000348 30 6 0.000000165 0.000001112 0.000000531 31 6 0.000000042 0.000001004 0.000000433 32 1 0.000000939 -0.000001098 0.000000183 33 1 0.000000870 0.000000258 0.000000685 34 1 -0.000000244 -0.000000098 -0.000000033 35 1 -0.000000001 0.000001014 0.000000348 36 1 0.000000046 0.000000198 0.000000097 37 1 0.000000093 -0.000000494 -0.000000166 38 1 -0.000000013 -0.000001234 -0.000000531 39 1 -0.000000618 -0.000001366 -0.000000938 40 1 -0.000000529 -0.000000656 -0.000000595 41 1 -0.000000310 0.000000122 -0.000000131 42 1 -0.000000091 0.000001114 0.000000424 43 1 0.000000225 0.000001429 0.000000756 44 1 0.000000607 0.000000489 0.000000541 45 1 0.000000464 0.000000050 0.000000406 46 1 -0.000000742 0.000000563 -0.000000276 47 1 -0.000000753 0.000001011 -0.000000086 48 1 -0.000000636 0.000001007 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000619 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 0.000000055 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 22 30 DE= -4.87D-11 DEPred=-2.95D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00296 0.00321 0.00444 0.00539 Eigenvalues --- 0.00801 0.00961 0.01167 0.01361 0.01632 Eigenvalues --- 0.01805 0.01908 0.02056 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02191 0.02194 Eigenvalues --- 0.02195 0.02210 0.02221 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02302 0.02422 Eigenvalues --- 0.02496 0.02518 0.03267 0.04625 0.04687 Eigenvalues --- 0.04956 0.05164 0.05461 0.05556 0.05600 Eigenvalues --- 0.05840 0.05965 0.06640 0.06908 0.07333 Eigenvalues --- 0.07425 0.08562 0.08594 0.09723 0.12675 Eigenvalues --- 0.14849 0.15609 0.15767 0.15917 0.15957 Eigenvalues --- 0.15998 0.16000 0.16002 0.16008 0.16012 Eigenvalues --- 0.16021 0.16053 0.16137 0.16807 0.18432 Eigenvalues --- 0.18941 0.19788 0.20852 0.22032 0.22216 Eigenvalues --- 0.22664 0.22903 0.23289 0.23388 0.23958 Eigenvalues --- 0.24431 0.24674 0.24860 0.24958 0.25033 Eigenvalues --- 0.25109 0.25433 0.25794 0.26018 0.27304 Eigenvalues --- 0.27806 0.29429 0.29801 0.30732 0.31656 Eigenvalues --- 0.32969 0.33877 0.34452 0.34527 0.34555 Eigenvalues --- 0.34675 0.34747 0.34840 0.35326 0.35418 Eigenvalues --- 0.35427 0.35475 0.35490 0.35499 0.35565 Eigenvalues --- 0.35864 0.35931 0.35994 0.36497 0.37000 Eigenvalues --- 0.40307 0.40403 0.40999 0.41905 0.42433 Eigenvalues --- 0.42999 0.44294 0.45511 0.45860 0.46715 Eigenvalues --- 0.46935 0.46972 0.47535 0.47722 0.48035 Eigenvalues --- 0.48099 0.48726 0.49472 0.51908 0.52444 Eigenvalues --- 0.53244 0.54082 0.55178 0.56925 0.59580 Eigenvalues --- 0.62913 0.68322 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.61129562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74225345D-03 Quartic linear search produced a step of -0.14492. Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 -0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 -0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 -0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 -0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 -0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 -0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 -0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 -0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 -0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 -0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R40 2.61842 -0.00000 -0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 -0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 -0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 -0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 -0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 -0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 -0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 -0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 -0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 -0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 -0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 -0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 -0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 -0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 -0.00000 -0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 -0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 -0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 -0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 -0.00000 0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 -0.00000 0.00000 -0.00000 1.88949 A39 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0.00000 0.00000 2.09374 A58 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 -0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A64 2.08295 0.00000 -0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 -0.00000 0.00000 2.09161 A66 2.10025 0.00000 -0.00000 0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 0.00000 2.14027 A68 2.04257 -0.00000 -0.00000 0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 -0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 -0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 0.00000 -0.00000 -0.00000 -0.00000 2.06227 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0.00000 0.00489 D101 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 -0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 -0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.662437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976983 6.695891 2 9 0 -1.993770 10.815510 2.800089 3 9 0 2.388008 9.358642 -0.035176 4 8 0 1.080973 8.426204 4.480685 5 7 0 1.111586 11.204820 5.090102 6 7 0 2.123540 10.932256 5.938787 7 7 0 2.689369 12.625415 4.551730 8 7 0 -0.489882 7.380825 6.490547 9 7 0 3.765736 4.211871 11.969804 10 6 0 3.042729 11.808927 5.576649 11 6 0 1.465897 12.211279 4.272120 12 6 0 -0.110282 10.434046 5.116549 13 6 0 -0.055151 9.193707 4.184745 14 6 0 -1.353011 8.343196 4.379388 15 6 0 -1.366636 7.119360 3.456415 16 6 0 -1.476253 7.894451 5.808796 17 6 0 -2.183975 7.277439 8.050803 18 6 0 -0.864776 7.031664 7.769289 19 6 0 2.980455 4.691908 11.259661 20 6 0 0.122770 6.436821 8.679326 21 6 0 -0.115472 6.359752 10.059215 22 6 0 0.815410 5.786020 10.908552 23 6 0 2.015119 5.281600 10.386989 24 6 0 2.268616 5.359708 9.011274 25 6 0 1.327931 5.932808 8.170692 26 6 0 0.069554 9.646425 2.735327 27 6 0 1.185954 9.288718 1.978977 28 6 0 1.300801 9.718913 0.666415 29 6 0 0.337346 10.504856 0.054680 30 6 0 -0.781145 10.868664 0.796913 31 6 0 -0.894115 10.438528 2.108582 32 1 0 4.000728 11.864056 6.076384 33 1 0 0.809910 12.608172 3.509844 34 1 0 0.896689 7.978658 5.329824 35 1 0 -2.211440 8.977889 4.142845 36 1 0 -2.733959 7.070173 8.957632 37 1 0 -1.029369 6.766291 10.479663 38 1 0 0.623643 5.733388 11.974782 39 1 0 3.196940 4.969070 8.608391 40 1 0 1.518737 5.986921 7.104752 41 1 0 1.958576 8.674414 2.424218 42 1 0 0.461074 10.822322 -0.974534 43 1 0 -1.567677 11.481675 0.370858 44 1 0 -0.941764 11.084264 4.839883 45 1 0 -0.250783 10.109823 6.149146 46 1 0 -0.486051 6.498850 3.638403 47 1 0 -2.261367 6.517979 3.635966 48 1 0 -1.366069 7.427752 2.408089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916994 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634094 4.241136 4.792784 0.000000 5 N 5.441691 3.878009 5.595185 2.844826 0.000000 6 N 5.932541 5.178542 6.183400 3.081121 1.348558 7 N 7.627034 5.317499 5.639356 4.497262 2.190282 8 N 2.553689 5.261010 7.401289 2.756801 4.375944 9 N 9.342718 12.683203 13.134189 9.003080 10.162487 10 C 7.212721 5.836307 6.158339 4.061088 2.081102 11 C 6.590326 4.010529 5.247917 3.810310 1.344467 12 C 4.083879 3.009822 5.825652 2.419678 1.444906 13 C 4.031205 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712534 3.805993 5.594903 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262860 17 C 1.713002 6.334360 9.519322 4.972454 5.920371 18 C 2.540604 6.347051 8.769555 4.067628 5.338472 19 C 8.183047 11.567444 12.235307 7.969160 9.163741 20 C 3.979620 7.630077 9.466303 4.743879 6.049306 21 C 4.695144 8.722195 10.823931 6.068089 7.047868 22 C 6.069150 9.946579 11.619031 6.954033 7.956474 23 C 6.759138 10.210602 11.197448 6.756152 7.997369 24 C 6.292589 9.301210 9.891611 5.598225 7.132996 25 C 4.977820 7.982346 8.955243 4.460287 6.109906 26 C 5.261047 2.372395 3.624049 2.357580 3.009882 27 C 6.418429 3.621597 2.346622 2.648300 3.654596 28 C 7.588263 4.075449 1.343147 4.033370 4.670409 29 C 7.835690 3.614952 2.350978 4.946038 5.142457 30 C 6.922919 2.342220 3.607779 4.796173 4.703924 31 C 5.602599 1.352604 4.066224 3.684738 3.674167 32 H 8.000474 6.911408 6.799200 4.784354 3.123217 33 H 6.770895 3.402647 5.061324 4.301728 2.134859 34 H 4.095725 4.775149 5.736865 0.977392 3.242186 35 H 2.843759 2.286312 6.225412 3.355366 4.110842 36 H 2.447637 7.245051 10.599162 6.036189 6.844071 37 H 4.418988 8.735107 11.356081 6.572412 7.302849 38 H 6.765738 10.809893 12.668644 7.976333 8.807580 39 H 7.118188 9.739646 9.727999 5.785071 7.457321 40 H 4.922090 7.360917 7.943721 3.609358 5.608124 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869384 4.502675 2.595733 5.990415 6.111406 43 H 7.364784 2.554701 4.507724 5.765582 5.433817 44 H 4.146256 2.310780 6.150720 3.359431 2.072050 45 H 3.494599 3.840856 6.765599 2.718807 2.043684 46 H 4.204265 4.648606 5.471180 2.622918 5.177454 47 H 3.462115 4.386236 6.569880 3.940319 5.954645 48 H 4.608893 3.467647 4.877599 3.358656 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443769 6.432137 0.000000 9 N 9.177884 11.268279 7.627241 0.000000 10 C 1.320834 1.357194 5.737825 9.955422 0.000000 11 C 2.201402 1.321580 5.663902 11.337289 2.085684 12 C 2.431923 3.599885 3.369589 10.035242 3.470370 13 C 3.293313 4.409500 2.965174 10.001251 4.286447 14 C 4.606665 5.891344 2.475509 10.044094 5.724268 15 C 5.734255 6.925861 3.169073 10.357246 6.777162 16 C 4.712077 6.427647 1.304424 8.888074 5.983160 17 C 6.031003 8.037030 2.305437 7.755988 7.346717 18 C 5.243605 7.367136 1.377548 6.858368 6.549695 19 C 8.245481 10.393345 6.482126 1.162500 9.107825 20 C 5.632280 7.869129 2.461146 5.389699 6.856550 21 C 6.549725 8.801027 3.730705 4.829857 7.730533 22 C 7.272793 9.523563 4.875034 3.508366 8.346589 23 C 7.192230 9.404068 5.085669 2.591193 8.173209 24 C 6.365101 8.535518 4.248327 3.508818 7.347675 25 C 5.532529 7.729256 2.867766 4.830918 6.648185 26 C 4.016761 4.363157 4.421266 11.334536 4.646427 27 C 4.388665 4.473574 5.177137 11.499838 4.768889 28 C 5.472385 5.046935 6.526386 12.812885 5.613632 29 C 6.164079 5.500204 7.201685 13.904161 6.285844 30 C 5.905938 5.406412 6.683362 13.777536 6.192897 31 C 4.901069 4.857243 5.358598 12.559027 5.422566 32 H 2.100242 2.150325 6.358968 9.661447 1.081913 33 H 3.230183 2.148998 6.156234 12.280297 3.145784 34 H 3.255724 5.040981 1.904537 8.155332 4.397427 35 H 5.083012 6.122873 3.320554 10.940880 6.138148 36 H 6.901044 8.926655 3.349461 7.712918 8.201033 37 H 6.922114 9.126815 4.072068 5.633704 8.127097 38 H 8.106242 10.337744 5.833593 3.491101 9.148784 39 H 6.621070 8.679502 4.888198 3.492274 7.483240 40 H 5.116796 7.208184 2.520866 5.645222 6.209139 41 H 4.180581 4.546513 4.919690 10.691040 4.575848 42 H 7.111251 6.225435 8.275003 14.905528 7.110298 43 H 6.702893 6.075383 7.445080 14.691185 6.961551 44 H 3.259875 3.955162 4.079749 10.964767 4.116326 45 H 2.521519 4.186220 2.760644 9.208601 3.749924 46 H 5.635319 6.960766 2.985401 9.629134 6.663783 47 H 6.634473 7.915124 3.468616 10.540255 7.739109 48 H 6.076573 6.932350 4.175688 11.318291 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559956 1.532919 0.000000 16 C 5.445423 2.965574 2.518956 1.503253 2.479210 17 C 7.207135 4.782700 4.811485 3.912241 4.669201 18 C 6.670131 4.379783 4.263670 3.667413 4.342860 19 C 10.375961 8.958942 8.918270 8.913416 9.256370 20 C 7.387274 5.359618 5.275731 4.929671 5.473846 21 C 8.380428 6.405455 6.522602 6.142148 6.763090 22 C 9.260093 7.483873 7.588135 7.339699 7.878672 23 C 9.258170 7.670891 7.619608 7.537170 7.927578 24 C 8.369466 6.824730 6.587474 6.593310 6.867888 25 C 7.391691 5.626490 5.332368 5.231769 5.558148 26 C 3.299998 2.514539 1.523586 2.534764 2.994773 27 C 3.725351 3.582787 2.532741 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653708 29 C 4.687463 5.082116 4.350931 5.121833 5.092832 30 C 4.350733 4.392972 3.848370 4.420310 4.633900 31 C 3.659673 3.108421 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399753 2.662407 1.921862 2.469285 3.061160 35 H 4.898402 2.735573 2.167468 1.093475 2.153836 36 H 8.125502 5.740491 5.870763 4.948527 5.668808 37 H 8.625998 6.562023 6.816703 6.309099 7.040200 38 H 10.099676 8.346867 8.550979 8.270929 8.856902 39 H 8.616806 7.279880 6.927647 7.069034 7.210606 40 H 6.838804 5.136495 4.613788 4.607231 4.787292 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130131 5.434799 6.172637 6.056877 43 H 4.995473 5.073767 4.697688 5.095532 5.347044 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069889 4.220413 2.783239 2.168476 1.092512 47 H 6.834534 4.706896 3.511135 2.170070 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607048 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719437 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322698 5.203223 4.267186 1.428694 2.798506 24 C 5.541193 4.942243 3.762460 2.451106 2.423843 25 C 4.158129 3.762432 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748975 10.280314 6.755406 27 C 4.868146 7.229712 6.544272 10.511042 7.359236 28 C 6.122481 8.522538 7.896952 11.845205 8.738800 29 C 6.573675 8.983945 8.545370 12.896821 9.538316 30 C 5.869250 8.214849 7.958868 12.718925 9.087944 31 C 4.528002 6.853190 6.606904 11.479468 7.760308 32 H 6.769541 7.948959 7.063362 8.907695 7.160220 33 H 5.721092 7.615798 7.214214 11.288852 8.079683 34 H 2.422263 4.169644 3.154449 7.092797 3.767675 35 H 2.118899 4.261974 4.330403 9.796656 5.699581 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825914 2.737471 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183390 5.881643 4.632054 2.674494 3.407323 40 H 3.779965 4.033674 2.685932 4.590964 2.151840 41 H 4.884850 7.125358 6.264162 9.745237 6.892270 42 H 7.638013 10.050831 9.621924 13.914194 10.608680 43 H 6.515191 8.777072 8.662185 13.614422 9.866043 44 H 3.376297 5.132739 5.001091 9.872161 6.121542 45 H 2.554504 3.921216 3.532268 8.118625 4.475745 46 H 2.763839 4.791495 4.182289 8.565354 5.077934 47 H 2.689288 4.480353 4.393028 9.430375 5.579084 48 H 3.434350 5.703664 5.399133 10.233642 6.521272 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789283 2.410036 1.385608 0.000000 26 C 8.029682 9.069765 9.021355 7.911973 6.702063 27 C 8.692686 9.599141 9.350892 8.127882 7.044120 28 C 10.075440 10.982014 10.709321 9.464460 8.405326 29 C 10.838711 11.844935 11.698459 10.508231 9.367739 30 C 10.322967 11.429239 11.445695 10.350138 9.120498 31 C 8.969686 10.099890 10.177896 9.134792 7.873257 32 H 7.943766 8.392773 8.114967 7.343047 6.834448 33 H 9.099085 10.063929 10.120589 9.215953 8.157962 34 H 5.100241 5.994703 5.839514 4.721668 3.527322 35 H 6.800821 8.069984 8.397362 7.540804 6.166297 36 H 2.928251 4.248900 5.272172 5.287184 4.290900 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159028 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243332 9.035130 8.655640 7.380562 6.398131 42 H 11.915980 12.911144 12.735732 11.524918 10.406438 43 H 11.054740 12.213214 12.312605 11.262878 10.000595 44 H 7.088385 8.245471 8.554791 7.776733 6.540895 45 H 5.419408 6.517974 6.812148 6.091202 4.901678 46 H 6.433001 7.420040 7.299381 6.144394 4.914528 47 H 6.774071 7.930500 8.086612 7.124344 5.812851 48 H 7.825877 8.928158 8.927555 7.815995 6.534530 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615574 5.598576 6.415528 7.178350 7.192351 33 H 3.149595 3.674743 4.083366 4.072519 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762423 4.039954 4.997051 5.053813 4.100735 36 H 7.294781 8.305979 9.593716 10.024595 9.210828 37 H 8.335319 9.139582 10.509401 11.159079 10.518874 38 H 10.049198 10.624155 12.009251 12.842807 12.381003 39 H 8.133331 8.164101 9.446234 10.582447 10.566435 40 H 5.880814 6.106241 7.444961 8.456414 8.301187 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930631 4.986983 4.051899 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651391 4.732268 5.437751 5.220768 47 H 4.003937 4.722989 5.635002 5.956014 5.401826 48 H 2.662819 3.187499 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028790 4.975165 0.000000 35 H 2.829671 7.117553 4.765312 3.473881 0.000000 36 H 7.851135 8.754365 8.538550 5.212287 5.205246 37 H 9.142134 8.407018 9.278411 5.630308 6.814963 38 H 11.035571 9.153190 10.906536 7.019348 8.938888 39 H 9.428638 7.389044 9.489414 5.009768 8.078509 40 H 7.113394 6.462085 7.567481 2.739403 5.624322 41 H 3.368912 5.261418 4.239395 3.170840 4.520487 42 H 3.389608 7.958003 4.839483 6.929728 6.060679 43 H 2.135774 7.981627 4.095747 6.552525 4.572884 44 H 2.807001 5.154147 2.675754 3.642080 2.556317 45 H 4.104641 4.599780 3.785860 2.555357 3.025012 46 H 4.245931 7.406779 6.246587 2.638695 3.062198 47 H 4.424136 8.587782 6.821957 3.869891 2.512085 48 H 3.062224 7.870176 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305330 0.000000 38 H 4.707831 2.456566 0.000000 39 H 6.301759 4.959169 4.305650 0.000000 40 H 4.763614 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801076 10.081912 7.314856 5.415116 42 H 11.087596 12.242200 13.914326 11.557594 9.474948 43 H 9.723902 11.167478 13.133763 11.531373 9.222994 44 H 6.023350 7.103498 9.054786 8.290122 6.096442 45 H 4.826306 5.526190 7.338653 6.660483 4.587233 46 H 5.802904 6.868010 8.444677 6.372239 4.036933 47 H 5.371070 6.958137 8.858596 7.544352 5.157877 48 H 6.700410 8.105628 9.917229 8.081455 5.697082 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986988 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490490 6.392859 6.056015 4.762064 4.404351 47 H 4.891468 6.869917 5.981673 4.903236 4.822848 48 H 3.550730 5.128713 4.541503 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303026 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506401916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000009 0.000005 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000002 0.000000629 0.000000282 2 9 0.000000357 0.000001093 0.000000678 3 9 -0.000000368 0.000000417 -0.000000095 4 8 -0.000000105 -0.000000038 -0.000000169 5 7 0.000000676 -0.000000131 0.000000368 6 7 0.000000721 -0.000000552 0.000000233 7 7 0.000001018 -0.000000466 0.000000429 8 7 -0.000000114 0.000000079 -0.000000074 9 7 -0.000000475 -0.000002081 -0.000001185 10 6 0.000000911 -0.000000795 0.000000339 11 6 0.000000816 -0.000000123 0.000000558 12 6 0.000000469 0.000000190 0.000000368 13 6 0.000000071 0.000000386 0.000000179 14 6 -0.000000185 0.000000600 0.000000120 15 6 -0.000000596 0.000000854 -0.000000058 16 6 -0.000000188 0.000000497 0.000000136 17 6 -0.000000097 0.000000145 0.000000014 18 6 -0.000000123 -0.000000017 -0.000000133 19 6 -0.000000228 -0.000001857 -0.000000846 20 6 -0.000000206 -0.000000554 -0.000000357 21 6 -0.000000071 -0.000000605 -0.000000368 22 6 -0.000000231 -0.000001097 -0.000000505 23 6 -0.000000399 -0.000001302 -0.000000796 24 6 -0.000000435 -0.000001130 -0.000000916 25 6 -0.000000488 -0.000000815 -0.000000606 26 6 -0.000000021 0.000000556 0.000000234 27 6 -0.000000178 0.000000392 0.000000052 28 6 -0.000000234 0.000000615 0.000000117 29 6 -0.000000047 0.000000963 0.000000347 30 6 0.000000112 0.000001143 0.000000566 31 6 0.000000120 0.000000934 0.000000490 32 1 0.000000989 -0.000001104 0.000000194 33 1 0.000000899 0.000000223 0.000000685 34 1 -0.000000155 -0.000000176 -0.000000078 35 1 -0.000000032 0.000000937 0.000000364 36 1 -0.000000010 0.000000167 0.000000062 37 1 0.000000103 -0.000000542 -0.000000164 38 1 -0.000000026 -0.000001256 -0.000000513 39 1 -0.000000588 -0.000001351 -0.000000951 40 1 -0.000000495 -0.000000609 -0.000000577 41 1 -0.000000307 0.000000102 -0.000000153 42 1 -0.000000095 0.000001122 0.000000396 43 1 0.000000235 0.000001434 0.000000743 44 1 0.000000617 0.000000457 0.000000607 45 1 0.000000514 0.000000058 0.000000335 46 1 -0.000000747 0.000000554 -0.000000266 47 1 -0.000000748 0.000001037 -0.000000071 48 1 -0.000000635 0.000001015 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000031 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 22 31 DE= 5.82D-11 DEPred=-3.66D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00193 0.00286 0.00319 0.00424 0.00596 Eigenvalues --- 0.00796 0.00948 0.01146 0.01381 0.01630 Eigenvalues --- 0.01806 0.01905 0.02051 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02189 0.02194 Eigenvalues --- 0.02197 0.02210 0.02221 0.02227 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02302 0.02418 Eigenvalues --- 0.02496 0.02515 0.03263 0.04618 0.04690 Eigenvalues --- 0.04902 0.05179 0.05466 0.05558 0.05596 Eigenvalues --- 0.05807 0.05967 0.06643 0.06939 0.07257 Eigenvalues --- 0.07444 0.08575 0.08603 0.09722 0.12694 Eigenvalues --- 0.14991 0.15607 0.15759 0.15904 0.15955 Eigenvalues --- 0.15998 0.16000 0.16002 0.16009 0.16012 Eigenvalues --- 0.16021 0.16054 0.16149 0.16805 0.18290 Eigenvalues --- 0.18912 0.19734 0.20957 0.22023 0.22132 Eigenvalues --- 0.22479 0.22906 0.23315 0.23395 0.23959 Eigenvalues --- 0.24398 0.24676 0.24852 0.24949 0.25036 Eigenvalues --- 0.25102 0.25410 0.25803 0.25931 0.27355 Eigenvalues --- 0.27800 0.29449 0.29836 0.30780 0.31647 Eigenvalues --- 0.32985 0.33942 0.34452 0.34528 0.34558 Eigenvalues --- 0.34663 0.34754 0.34842 0.35322 0.35418 Eigenvalues --- 0.35427 0.35475 0.35492 0.35498 0.35583 Eigenvalues --- 0.35858 0.35956 0.36022 0.36503 0.37093 Eigenvalues --- 0.40274 0.40402 0.41070 0.41974 0.42432 Eigenvalues --- 0.43015 0.44266 0.45520 0.45892 0.46706 Eigenvalues --- 0.46917 0.46975 0.47545 0.47739 0.48067 Eigenvalues --- 0.48102 0.48808 0.49485 0.51834 0.52387 Eigenvalues --- 0.53309 0.54069 0.55285 0.56900 0.59646 Eigenvalues --- 0.62985 0.68296 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.56940100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92891941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 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 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.078245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964519 7.976939 6.695874 2 9 0 -1.993768 10.815520 2.800097 3 9 0 2.388000 9.358644 -0.035179 4 8 0 1.080969 8.426197 4.480681 5 7 0 1.111592 11.204808 5.090110 6 7 0 2.123542 10.932238 5.938797 7 7 0 2.689387 12.625393 4.551741 8 7 0 -0.489883 7.380829 6.490545 9 7 0 3.765749 4.211914 11.969814 10 6 0 3.042738 11.808903 5.576661 11 6 0 1.465912 12.211265 4.272129 12 6 0 -0.110280 10.434041 5.116553 13 6 0 -0.055153 9.193705 4.184745 14 6 0 -1.353015 8.343197 4.379385 15 6 0 -1.366646 7.119366 3.456405 16 6 0 -1.476258 7.894443 5.808791 17 6 0 -2.183987 7.277398 8.050787 18 6 0 -0.864781 7.031652 7.769281 19 6 0 2.980464 4.691942 11.259668 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115466 6.359773 10.059213 22 6 0 0.815419 5.786052 10.908554 23 6 0 2.015125 5.281623 10.386992 24 6 0 2.268616 5.359711 9.011274 25 6 0 1.327927 5.932800 8.170689 26 6 0 0.069552 9.646427 2.735329 27 6 0 1.185949 9.288718 1.978976 28 6 0 1.300796 9.718918 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868677 0.796920 31 6 0 -0.894115 10.438536 2.108587 32 1 0 4.000736 11.864026 6.076398 33 1 0 0.809930 12.608162 3.509850 34 1 0 0.896687 7.978654 5.329823 35 1 0 -2.211443 8.977894 4.142847 36 1 0 -2.733974 7.070111 8.957609 37 1 0 -1.029360 6.766322 10.479659 38 1 0 0.623658 5.733436 11.974785 39 1 0 3.196937 4.969066 8.608393 40 1 0 1.518728 5.986898 7.104748 41 1 0 1.958569 8.674409 2.424214 42 1 0 0.461071 10.822336 -0.974529 43 1 0 -1.567675 11.481693 0.370868 44 1 0 -0.941758 11.084265 4.839888 45 1 0 -0.250784 10.109816 6.149149 46 1 0 -0.486062 6.498854 3.638388 47 1 0 -2.261378 6.517987 3.635954 48 1 0 -1.366079 7.427765 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917009 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634100 4.241135 4.792784 0.000000 5 N 5.441719 3.878010 5.595187 2.844823 0.000000 6 N 5.932565 5.178543 6.183407 3.081120 1.348558 7 N 7.627062 5.317503 5.639355 4.497255 2.190282 8 N 2.553689 5.261005 7.401286 2.756796 4.375930 9 N 9.342717 12.683191 13.134187 9.003073 10.162453 10 C 7.212747 5.836309 6.158344 4.061084 2.081102 11 C 6.590355 4.010532 5.247913 3.810304 1.344467 12 C 4.083906 3.009820 5.825652 2.419679 1.444906 13 C 4.031216 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874922 2.437505 3.842946 15 C 3.712518 3.805991 5.594898 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519322 4.972458 5.920389 18 C 2.540604 6.347051 8.769554 4.067627 5.338469 19 C 8.183046 11.567434 12.235305 7.969154 9.163709 20 C 3.979620 7.630073 9.466300 4.743875 6.049291 21 C 4.695144 8.722182 10.823923 6.068079 7.047838 22 C 6.069150 9.946565 11.619024 6.954023 7.956440 23 C 6.759137 10.210593 11.197445 6.756146 7.997341 24 C 6.292587 9.301208 9.891614 5.598224 7.132979 25 C 4.977818 7.982347 8.955246 4.460289 6.109897 26 C 5.261055 2.372395 3.624050 2.357579 3.009883 27 C 6.418433 3.621597 2.346622 2.648300 3.654598 28 C 7.588266 4.075449 1.343147 4.033370 4.670411 29 C 7.835695 3.614952 2.350978 4.946038 5.142459 30 C 6.922928 2.342220 3.607779 4.796172 4.703926 31 C 5.602609 1.352604 4.066225 3.684738 3.674168 32 H 8.000498 6.911410 6.799208 4.784351 3.123217 33 H 6.770926 3.402651 5.061314 4.301721 2.134859 34 H 4.095730 4.775149 5.736866 0.977393 3.242178 35 H 2.843762 2.286313 6.225411 3.355366 4.110842 36 H 2.447638 7.245063 10.599162 6.036194 6.844096 37 H 4.418989 8.735088 11.356069 6.572398 7.302813 38 H 6.765739 10.809875 12.668633 7.976321 8.807539 39 H 7.118186 9.739648 9.728006 5.785074 7.457310 40 H 4.922087 7.360926 7.943730 3.609368 5.608129 41 H 6.555177 4.510721 2.588667 2.249633 3.771908 42 H 8.869388 4.502675 2.595733 5.990415 6.111408 43 H 7.364793 2.554701 4.507724 5.765582 5.433819 44 H 4.146289 2.310778 6.150719 3.359431 2.072050 45 H 3.494629 3.840854 6.765601 2.718809 2.043683 46 H 4.204249 4.648603 5.471172 2.622918 5.177452 47 H 3.462089 4.386235 6.569875 3.940319 5.954645 48 H 4.608880 3.467644 4.877594 3.358658 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443751 6.432120 0.000000 9 N 9.177841 11.268229 7.627241 0.000000 10 C 1.320834 1.357194 5.737807 9.955369 0.000000 11 C 2.201402 1.321580 5.663887 11.337249 2.085684 12 C 2.431923 3.599885 3.369578 10.035221 3.470370 13 C 3.293314 4.409498 2.965168 10.001241 4.286446 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734255 6.925857 3.169083 10.357262 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983160 17 C 6.031017 8.037048 2.305437 7.755986 7.346733 18 C 5.243598 7.367131 1.377548 6.858367 6.549688 19 C 8.245440 10.393299 6.482126 1.162500 9.107776 20 C 5.632259 7.869109 2.461145 5.389698 6.856528 21 C 6.549689 8.800991 3.730702 4.829858 7.730494 22 C 7.272751 9.523519 4.875031 3.508366 8.346542 23 C 7.192194 9.404028 5.085669 2.591194 8.173167 24 C 6.365078 8.535492 4.248330 3.508818 7.347646 25 C 5.532516 7.729241 2.867770 4.830918 6.648168 26 C 4.016765 4.363156 4.421262 11.334528 4.646429 27 C 4.388670 4.473572 5.177134 11.499832 4.768892 28 C 5.472392 5.046934 6.526384 12.812880 5.613636 29 C 6.164084 5.500205 7.201682 13.904155 6.285849 30 C 5.905942 5.406415 6.683359 13.777528 6.192902 31 C 4.901072 4.857245 5.358594 12.559018 5.422569 32 H 2.100242 2.150325 6.358949 9.661386 1.081913 33 H 3.230183 2.148998 6.156221 12.280262 3.145784 34 H 3.255716 5.040969 1.904534 8.155325 4.397416 35 H 5.083011 6.122873 3.320553 10.940877 6.138147 36 H 6.901066 8.926683 3.349461 7.712915 8.201058 37 H 6.922072 9.126774 4.072061 5.633705 8.127053 38 H 8.106192 10.337693 5.833590 3.491102 9.148728 39 H 6.621053 8.679481 4.888203 3.492274 7.483218 40 H 5.116799 7.208183 2.520874 5.645223 6.209138 41 H 4.180587 4.546509 4.919687 10.691036 4.575850 42 H 7.111257 6.225437 8.275000 14.905522 7.110303 43 H 6.702897 6.075387 7.445077 14.691176 6.961556 44 H 3.259875 3.955164 4.079742 10.964746 4.116327 45 H 2.521518 4.186221 2.760632 9.208579 3.749923 46 H 5.635319 6.960760 2.985414 9.629156 6.663779 47 H 6.634473 7.915121 3.468629 10.540278 7.739107 48 H 6.076574 6.932346 4.175696 11.318308 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965578 2.518957 1.503253 2.479209 17 C 7.207154 4.782717 4.811491 3.912241 4.669193 18 C 6.670128 4.379782 4.263669 3.667413 4.342864 19 C 10.375924 8.958921 8.918261 8.913417 9.256386 20 C 7.387259 5.359609 5.275726 4.929672 5.473855 21 C 8.380398 6.405434 6.522590 6.142145 6.763099 22 C 9.260057 7.483850 7.588123 7.339696 7.878684 23 C 9.258139 7.670873 7.619600 7.537171 7.927592 24 C 8.369446 6.824722 6.587473 6.593314 6.867903 25 C 7.391681 5.626488 5.332369 5.231773 5.558160 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725347 3.582787 2.532741 3.619712 3.661233 28 C 4.386369 4.722951 3.806979 4.766704 4.653703 29 C 4.687462 5.082115 4.350931 5.121832 5.092828 30 C 4.350734 4.392971 3.848370 4.420310 4.633896 31 C 3.659673 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904846 34 H 4.399742 2.662404 1.921861 2.469288 3.061167 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125530 5.740514 5.870772 4.948528 5.668797 37 H 8.625963 6.561996 6.816687 6.309091 7.040206 38 H 10.099633 8.346838 8.550964 8.270925 8.856914 39 H 8.616791 7.279876 6.927650 7.069041 7.210622 40 H 6.838806 5.136504 4.613798 4.607239 4.787303 41 H 4.020802 3.824282 2.724741 3.859920 3.813217 42 H 5.519624 6.130130 5.434799 6.172637 6.056873 43 H 4.995475 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732749 4.175980 46 H 6.069883 4.220413 2.783237 2.168476 1.092512 47 H 6.834532 4.706897 3.511134 2.170071 1.092905 48 H 5.863167 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240579 5.748974 10.280306 6.755402 27 C 4.868145 7.229714 6.544271 10.511036 7.359233 28 C 6.122480 8.522539 7.896950 11.845200 8.738797 29 C 6.573675 8.983948 8.545369 12.896815 9.538313 30 C 5.869250 8.214854 7.958868 12.718917 9.087940 31 C 4.528003 6.853196 6.606904 11.479459 7.760305 32 H 6.769540 7.948973 7.063352 8.907639 7.160195 33 H 5.721095 7.615818 7.214213 11.288819 8.079670 34 H 2.422265 4.169647 3.154448 7.092790 3.767671 35 H 2.118899 4.261976 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825908 2.737478 2.728303 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033668 2.685932 4.590964 2.151840 41 H 4.884849 7.125359 6.264160 9.745233 6.892267 42 H 7.638013 10.050833 9.621923 13.914189 10.608677 43 H 6.515192 8.777078 8.662185 13.614414 9.866040 44 H 3.376304 5.132761 5.001094 9.872142 6.121536 45 H 2.554508 3.921236 3.532268 8.118604 4.475735 46 H 2.763839 4.791487 4.182294 8.565375 5.077946 47 H 2.689287 4.480340 4.393032 9.430396 5.579096 48 H 3.434349 5.703658 5.399136 10.233658 6.521281 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021348 7.911973 6.702065 27 C 8.692677 9.599132 9.350887 8.127883 7.044122 28 C 10.075431 10.982005 10.709317 9.464461 8.405329 29 C 10.838701 11.844926 11.698453 10.508232 9.367742 30 C 10.322956 11.429227 11.445688 10.350138 9.120501 31 C 8.969674 10.099878 10.177889 9.134791 7.873259 32 H 7.943723 8.392720 8.114918 7.343014 6.834428 33 H 9.099059 10.063898 10.120561 9.215936 8.157953 34 H 5.100232 5.994694 5.839507 4.721667 3.527323 35 H 6.800814 8.069978 8.397360 7.540806 6.166300 36 H 2.928258 4.248903 5.272169 5.287178 4.290892 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243323 9.035122 8.655636 7.380564 6.398133 42 H 11.915970 12.911134 12.735727 11.524919 10.406441 43 H 11.054728 12.213202 12.312598 11.262878 10.000597 44 H 7.088366 8.245449 8.554775 7.776726 6.540894 45 H 5.419385 6.517949 6.812130 6.091193 4.901675 46 H 6.433015 7.420058 7.299400 6.144412 4.914542 47 H 6.774086 7.930518 8.086631 7.124361 5.812863 48 H 7.825884 8.928169 8.927569 7.816010 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615576 5.598581 6.415534 7.178356 7.192357 33 H 3.149589 3.674734 4.083357 4.072512 3.594067 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039953 4.997051 5.053814 4.100736 36 H 7.294788 8.305982 9.593719 10.024600 9.210835 37 H 8.335303 9.139568 10.509387 11.159064 10.518857 38 H 10.049184 10.624143 12.009239 12.842793 12.380987 39 H 8.133335 8.164107 9.446240 10.582452 10.566440 40 H 5.880824 6.106251 7.444971 8.456424 8.301197 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651386 4.732261 5.437745 5.220763 47 H 4.003935 4.722985 5.634998 5.956010 5.401824 48 H 2.662817 3.187496 3.923647 4.231865 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460272 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028778 4.975155 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851144 8.754388 8.538579 5.212291 5.205248 37 H 9.142116 8.406971 9.278379 5.630295 6.814952 38 H 11.035555 9.153128 10.906497 7.019336 8.938880 39 H 9.428642 7.389017 9.489401 5.009770 8.078514 40 H 7.113404 6.462082 7.567484 2.739414 5.624330 41 H 3.368912 5.261422 4.239385 3.170841 4.520487 42 H 3.389608 7.958010 4.839477 6.929729 6.060680 43 H 2.135774 7.981633 4.095747 6.552526 4.572885 44 H 2.806999 5.154148 2.675757 3.642078 2.556318 45 H 4.104640 4.599779 3.785861 2.555354 3.025009 46 H 4.245927 7.406776 6.246580 2.638703 3.062198 47 H 4.424134 8.587780 6.821954 3.869898 2.512086 48 H 3.062220 7.870176 5.725856 3.736330 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305349 0.000000 38 H 4.707839 2.456568 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763603 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801064 10.081901 7.314862 5.415125 42 H 11.087600 12.242184 13.914312 11.557601 9.474957 43 H 9.723910 11.167461 13.133747 11.531377 9.223004 44 H 6.023378 7.103472 9.054758 8.290120 6.096452 45 H 4.826332 5.526161 7.338623 6.660479 4.587243 46 H 5.802892 6.868020 8.444695 6.372259 4.036946 47 H 5.371053 6.958149 8.858616 7.544370 5.157886 48 H 6.700401 8.105631 9.917239 8.081472 5.697095 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490484 6.392853 6.056010 4.762064 4.404353 47 H 4.891464 6.869913 5.981671 4.903238 4.822849 48 H 3.550728 5.128708 4.541499 4.411771 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303022 0.0724267 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509136270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000040 -0.000006 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2739 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000011 0.000000695 0.000000287 2 9 0.000000297 0.000001113 0.000000676 3 9 -0.000000398 0.000000445 -0.000000071 4 8 -0.000000165 -0.000000028 -0.000000077 5 7 0.000000635 -0.000000123 0.000000362 6 7 0.000000757 -0.000000598 0.000000265 7 7 0.000000952 -0.000000478 0.000000476 8 7 -0.000000260 0.000000071 -0.000000188 9 7 -0.000000479 -0.000002088 -0.000001191 10 6 0.000000890 -0.000000759 0.000000273 11 6 0.000000939 -0.000000056 0.000000555 12 6 0.000000505 0.000000121 0.000000396 13 6 0.000000074 0.000000353 0.000000165 14 6 -0.000000179 0.000000640 0.000000174 15 6 -0.000000595 0.000000803 -0.000000057 16 6 -0.000000060 0.000000375 0.000000060 17 6 -0.000000078 0.000000248 0.000000067 18 6 -0.000000157 -0.000000140 -0.000000115 19 6 -0.000000380 -0.000001759 -0.000000967 20 6 -0.000000189 -0.000000525 -0.000000310 21 6 -0.000000064 -0.000000702 -0.000000366 22 6 -0.000000092 -0.000001130 -0.000000581 23 6 -0.000000332 -0.000001347 -0.000000752 24 6 -0.000000481 -0.000001164 -0.000000740 25 6 -0.000000394 -0.000000754 -0.000000580 26 6 0.000000005 0.000000562 0.000000218 27 6 -0.000000181 0.000000403 0.000000036 28 6 -0.000000200 0.000000587 0.000000118 29 6 -0.000000073 0.000000976 0.000000351 30 6 0.000000120 0.000001134 0.000000529 31 6 0.000000175 0.000000935 0.000000485 32 1 0.000000964 -0.000001100 0.000000189 33 1 0.000000888 0.000000220 0.000000687 34 1 -0.000000167 -0.000000096 -0.000000179 35 1 -0.000000024 0.000000936 0.000000362 36 1 0.000000010 0.000000210 0.000000093 37 1 0.000000075 -0.000000516 -0.000000165 38 1 -0.000000025 -0.000001253 -0.000000534 39 1 -0.000000614 -0.000001347 -0.000000952 40 1 -0.000000511 -0.000000614 -0.000000590 41 1 -0.000000294 0.000000118 -0.000000151 42 1 -0.000000090 0.000001121 0.000000402 43 1 0.000000230 0.000001429 0.000000744 44 1 0.000000628 0.000000459 0.000000578 45 1 0.000000501 0.000000036 0.000000372 46 1 -0.000000764 0.000000556 -0.000000279 47 1 -0.000000751 0.000001025 -0.000000075 48 1 -0.000000636 0.000001007 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000021 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 22 32 DE= -1.64D-11 DEPred=-9.08D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00292 0.00319 0.00436 0.00562 Eigenvalues --- 0.00801 0.00961 0.01156 0.01364 0.01632 Eigenvalues --- 0.01805 0.01907 0.02051 0.02073 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02190 0.02194 Eigenvalues --- 0.02196 0.02210 0.02221 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02300 0.02420 Eigenvalues --- 0.02496 0.02513 0.03269 0.04629 0.04686 Eigenvalues --- 0.04931 0.05182 0.05468 0.05558 0.05597 Eigenvalues --- 0.05831 0.05971 0.06652 0.06930 0.07344 Eigenvalues --- 0.07448 0.08572 0.08595 0.09725 0.12686 Eigenvalues --- 0.14940 0.15604 0.15776 0.15911 0.15957 Eigenvalues --- 0.15999 0.16000 0.16002 0.16008 0.16012 Eigenvalues --- 0.16023 0.16056 0.16145 0.16819 0.18384 Eigenvalues --- 0.18932 0.19716 0.20876 0.22032 0.22189 Eigenvalues --- 0.22546 0.22906 0.23294 0.23387 0.23958 Eigenvalues --- 0.24422 0.24672 0.24863 0.24944 0.25037 Eigenvalues --- 0.25108 0.25396 0.25802 0.25993 0.27329 Eigenvalues --- 0.27793 0.29444 0.29817 0.30795 0.31685 Eigenvalues --- 0.32983 0.33969 0.34453 0.34528 0.34558 Eigenvalues --- 0.34676 0.34761 0.34852 0.35326 0.35418 Eigenvalues --- 0.35428 0.35477 0.35491 0.35501 0.35575 Eigenvalues --- 0.35860 0.35954 0.36035 0.36520 0.37065 Eigenvalues --- 0.40291 0.40408 0.41026 0.41961 0.42435 Eigenvalues --- 0.43019 0.44303 0.45515 0.45945 0.46730 Eigenvalues --- 0.46931 0.46971 0.47547 0.47750 0.48078 Eigenvalues --- 0.48102 0.48814 0.49533 0.51882 0.52417 Eigenvalues --- 0.53250 0.54071 0.55232 0.56816 0.59615 Eigenvalues --- 0.62955 0.68308 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.03070775D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72285884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 0.00000 0.00000 2.64909 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3.13951 D85 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 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0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000014 0.000004 NO Predicted change in Energy=-2.922128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964510 7.976962 6.695883 2 9 0 -1.993769 10.815511 2.800091 3 9 0 2.388010 9.358649 -0.035174 4 8 0 1.080973 8.426201 4.480684 5 7 0 1.111586 11.204817 5.090105 6 7 0 2.123541 10.932250 5.938787 7 7 0 2.689367 12.625416 4.551736 8 7 0 -0.489881 7.380825 6.490546 9 7 0 3.765738 4.211882 11.969808 10 6 0 3.042729 11.808923 5.576651 11 6 0 1.465894 12.211281 4.272127 12 6 0 -0.110282 10.434043 5.116551 13 6 0 -0.055151 9.193705 4.184745 14 6 0 -1.353011 8.343195 4.379386 15 6 0 -1.366637 7.119361 3.456410 16 6 0 -1.476254 7.894445 5.808793 17 6 0 -2.183979 7.277420 8.050796 18 6 0 -0.864777 7.031658 7.769285 19 6 0 2.980456 4.691917 11.259664 20 6 0 0.122770 6.436820 8.679324 21 6 0 -0.115461 6.359779 10.059217 22 6 0 0.815421 5.786049 10.908555 23 6 0 2.015120 5.281606 10.386990 24 6 0 2.268607 5.359688 9.011272 25 6 0 1.327921 5.932785 8.170688 26 6 0 0.069555 9.646426 2.735329 27 6 0 1.185955 9.288721 1.978978 28 6 0 1.300803 9.718919 0.666417 29 6 0 0.337348 10.504863 0.054683 30 6 0 -0.781144 10.868669 0.796916 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000729 11.864051 6.076383 33 1 0 0.809905 12.608176 3.509854 34 1 0 0.896690 7.978656 5.329824 35 1 0 -2.211440 8.977888 4.142844 36 1 0 -2.733964 7.070144 8.957622 37 1 0 -1.029349 6.766338 10.479665 38 1 0 0.623664 5.733439 11.974788 39 1 0 3.196923 4.969032 8.608388 40 1 0 1.518718 5.986878 7.104746 41 1 0 1.958577 8.674416 2.424218 42 1 0 0.461076 10.822330 -0.974531 43 1 0 -1.567675 11.481681 0.370861 44 1 0 -0.941765 11.084261 4.839887 45 1 0 -0.250783 10.109818 6.149148 46 1 0 -0.486052 6.498850 3.638397 47 1 0 -2.261368 6.517980 3.635958 48 1 0 -1.366069 7.427755 2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792784 0.000000 5 N 5.441702 3.878009 5.595184 2.844826 0.000000 6 N 5.932553 5.178541 6.183395 3.081119 1.348558 7 N 7.627045 5.317498 5.639355 4.497264 2.190282 8 N 2.553689 5.261007 7.401288 2.756799 4.375939 9 N 9.342717 12.683199 13.134190 9.003079 10.162479 10 C 7.212733 5.836305 6.158334 4.061088 2.081102 11 C 6.590336 4.010528 5.247918 3.810313 1.344467 12 C 4.083889 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712528 3.805992 5.594903 2.957662 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347051 8.769555 4.067627 5.338471 19 C 8.183046 11.567441 12.235308 7.969159 9.163733 20 C 3.979620 7.630075 9.466302 4.743877 6.049301 21 C 4.695144 8.722184 10.823923 6.068079 7.047844 22 C 6.069150 9.946568 11.619024 6.954024 7.956451 23 C 6.759137 10.210599 11.197448 6.756150 7.997362 24 C 6.292587 9.301215 9.891619 5.598232 7.133006 25 C 4.977818 7.982352 8.955250 4.460296 6.109920 26 C 5.261050 2.372395 3.624049 2.357580 3.009881 27 C 6.418431 3.621597 2.346622 2.648300 3.654595 28 C 7.588264 4.075449 1.343147 4.033370 4.670408 29 C 7.835692 3.614952 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684738 3.674166 32 H 8.000487 6.911406 6.799194 4.784354 3.123217 33 H 6.770903 3.402646 5.061330 4.301732 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242185 35 H 2.843760 2.286312 6.225412 3.355366 4.110841 36 H 2.447638 7.245056 10.599162 6.036191 6.844082 37 H 4.418989 8.735088 11.356066 6.572395 7.302811 38 H 6.765739 10.809878 12.668632 7.976321 8.807548 39 H 7.118186 9.739656 9.728013 5.785084 7.457343 40 H 4.922087 7.360932 7.943737 3.609379 5.608157 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364787 2.554701 4.507724 5.765582 5.433816 44 H 4.146267 2.310781 6.150720 3.359431 2.072050 45 H 3.494611 3.840857 6.765599 2.718807 2.043684 46 H 4.204258 4.648605 5.471179 2.622918 5.177454 47 H 3.462105 4.386234 6.569880 3.940319 5.954645 48 H 4.608888 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443764 6.432133 0.000000 9 N 9.177875 11.268271 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955413 0.000000 11 C 2.201402 1.321580 5.663898 11.337281 2.085684 12 C 2.431923 3.599885 3.369584 10.035235 3.470370 13 C 3.293312 4.409501 2.965172 10.001248 4.286446 14 C 4.606664 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169077 10.357252 6.777162 16 C 4.712079 6.427649 1.304424 8.888074 5.983162 17 C 6.031012 8.037038 2.305437 7.755986 7.346726 18 C 5.243605 7.367136 1.377548 6.858367 6.549696 19 C 8.245472 10.393337 6.482126 1.162500 9.107816 20 C 5.632275 7.869124 2.461146 5.389698 6.856546 21 C 6.549700 8.801001 3.730702 4.829857 7.730507 22 C 7.272769 9.523537 4.875032 3.508366 8.346563 23 C 7.192222 9.404060 5.085669 2.591194 8.173201 24 C 6.365112 8.535532 4.248330 3.508818 7.347688 25 C 5.532545 7.729273 2.867770 4.830918 6.648203 26 C 4.016759 4.363156 4.421264 11.334534 4.646425 27 C 4.388660 4.473574 5.177136 11.499837 4.768886 28 C 5.472381 5.046933 6.526385 12.812884 5.613627 29 C 6.164075 5.500202 7.201684 13.904160 6.285840 30 C 5.905935 5.406411 6.683360 13.777534 6.192894 31 C 4.901067 4.857242 5.358596 12.559025 5.422563 32 H 2.100242 2.150325 6.358964 9.661437 1.081913 33 H 3.230183 2.148998 6.156230 12.280290 3.145784 34 H 3.255721 5.040981 1.904536 8.155330 4.397426 35 H 5.083012 6.122872 3.320554 10.940879 6.138147 36 H 6.901057 8.926667 3.349461 7.712915 8.201047 37 H 6.922075 9.126773 4.072062 5.633705 8.127055 38 H 8.106206 10.337707 5.833590 3.491102 9.148745 39 H 6.621095 8.679531 4.888203 3.492273 7.483269 40 H 5.116833 7.208222 2.520874 5.645223 6.209178 41 H 4.180576 4.546514 4.919689 10.691040 4.575844 42 H 7.111247 6.225433 8.275001 14.905527 7.110293 43 H 6.702891 6.075381 7.445079 14.691182 6.961548 44 H 3.259876 3.955162 4.079744 10.964760 4.116326 45 H 2.521520 4.186220 2.760638 9.208593 3.749924 46 H 5.635318 6.960768 2.985406 9.629141 6.663783 47 H 6.634473 7.915125 3.468622 10.540263 7.739109 48 H 6.076571 6.932350 4.175691 11.318297 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782706 4.811487 3.912241 4.669199 18 C 6.670130 4.379781 4.263669 3.667413 4.342862 19 C 10.375953 8.958935 8.918267 8.913417 9.256375 20 C 7.387270 5.359613 5.275729 4.929671 5.473850 21 C 8.380403 6.405435 6.522591 6.142145 6.763096 22 C 9.260070 7.483855 7.588125 7.339696 7.878678 23 C 9.258163 7.670884 7.619606 7.537171 7.927583 24 C 8.369477 6.824737 6.587480 6.593314 6.867891 25 C 7.391706 5.626500 5.332376 5.231773 5.558150 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722950 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350733 4.392972 3.848370 4.420310 4.633899 31 C 3.659673 3.108421 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211449 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904853 34 H 4.399753 2.662405 1.921861 2.469286 3.061163 35 H 4.898401 2.735573 2.167468 1.093475 2.153836 36 H 8.125512 5.740500 5.870767 4.948528 5.668804 37 H 8.625959 6.561991 6.816684 6.309091 7.040206 38 H 10.099642 8.346841 8.550965 8.270925 8.856909 39 H 8.616831 7.279895 6.927659 7.069040 7.210608 40 H 6.838838 5.136520 4.613806 4.607238 4.787290 41 H 4.020810 3.824280 2.724741 3.859922 3.813222 42 H 5.519625 6.130131 5.434799 6.172637 6.056876 43 H 4.995472 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809738 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168476 1.092512 47 H 6.834535 4.706896 3.511135 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762428 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748974 10.280312 6.755404 27 C 4.868146 7.229713 6.544271 10.511041 7.359235 28 C 6.122481 8.522539 7.896951 11.845204 8.738799 29 C 6.573676 8.983946 8.545369 12.896820 9.538314 30 C 5.869250 8.214851 7.958867 12.718923 9.087942 31 C 4.528002 6.853192 6.606903 11.479465 7.760307 32 H 6.769543 7.948969 7.063363 8.907686 7.160216 33 H 5.721093 7.615803 7.214213 11.288845 8.079679 34 H 2.422264 4.169645 3.154448 7.092795 3.767673 35 H 2.118899 4.261975 4.330402 9.796656 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825908 2.737477 2.728303 4.581502 2.162680 38 H 6.862878 5.066010 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779969 4.033668 2.685931 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745237 6.892269 42 H 7.638013 10.050832 9.621923 13.914193 10.608679 43 H 6.515191 8.777074 8.662185 13.614420 9.866042 44 H 3.376298 5.132745 5.001089 9.872154 6.121537 45 H 2.554506 3.921223 3.532266 8.118617 4.475740 46 H 2.763839 4.791492 4.182291 8.565361 5.077939 47 H 2.689288 4.480349 4.393031 9.430383 5.579090 48 H 3.434350 5.703662 5.399134 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069755 9.021353 7.911979 6.702071 27 C 8.692677 9.599133 9.350890 8.127889 7.044128 28 C 10.075431 10.982006 10.709320 9.464466 8.405333 29 C 10.838701 11.844927 11.698457 10.508237 9.367746 30 C 10.322956 11.429229 11.445693 10.350144 9.120505 31 C 8.969675 10.099880 10.177894 9.134798 7.873264 32 H 7.943739 8.392745 8.114959 7.343061 6.834466 33 H 9.099062 10.063907 10.120582 9.215963 8.157976 34 H 5.100232 5.994695 5.839512 4.721674 3.527330 35 H 6.800815 8.069980 8.397361 7.540807 6.166300 36 H 2.928257 4.248903 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243323 9.035123 8.655639 7.380570 6.398139 42 H 11.915970 12.911136 12.735731 11.524924 10.406446 43 H 11.054729 12.213204 12.312603 11.262883 10.000601 44 H 7.088365 8.245453 8.554784 7.776739 6.540904 45 H 5.419386 6.517954 6.812140 6.091208 4.901688 46 H 6.433009 7.420049 7.299388 6.144398 4.914529 47 H 6.774083 7.930512 8.086619 7.124346 5.812850 48 H 7.825881 8.928163 8.927560 7.815999 6.534533 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615571 5.598571 6.415522 7.178344 7.192348 33 H 3.149598 3.674748 4.083371 4.072522 3.594071 34 H 3.193277 3.609448 4.993915 5.875517 5.631567 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335301 9.139565 10.509384 11.159062 10.518856 38 H 10.049185 10.624143 12.009238 12.842794 12.380989 39 H 8.133343 8.164115 9.446247 10.582460 10.566448 40 H 5.880831 6.106258 7.444977 8.456430 8.301202 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986984 4.051899 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732267 5.437750 5.220767 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662819 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460265 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028788 4.975166 0.000000 35 H 2.829671 7.117553 4.765312 3.473882 0.000000 36 H 7.851139 8.754379 8.538558 5.212288 5.205247 37 H 9.142115 8.406976 9.278372 5.630293 6.814953 38 H 11.035556 9.153149 10.906503 7.019336 8.938882 39 H 9.428650 7.389076 9.489438 5.009779 8.078514 40 H 7.113410 6.462125 7.567513 2.739424 5.624330 41 H 3.368912 5.261413 4.239400 3.170841 4.520488 42 H 3.389608 7.957997 4.839486 6.929728 6.060680 43 H 2.135774 7.981623 4.095748 6.552525 4.572884 44 H 2.807001 5.154148 2.675752 3.642078 2.556317 45 H 4.104642 4.599781 3.785859 2.555355 3.025012 46 H 4.245930 7.406778 6.246590 2.638698 3.062198 47 H 4.424135 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305347 0.000000 38 H 4.707838 2.456568 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763604 4.300033 4.958090 2.472513 0.000000 41 H 8.202377 8.801061 10.081900 7.314870 5.415134 42 H 11.087598 12.242183 13.914313 11.557607 9.474963 43 H 9.723905 11.167460 13.133749 11.531385 9.223008 44 H 6.023359 7.103466 9.054760 8.290136 6.096464 45 H 4.826316 5.526156 7.338626 6.660497 4.587258 46 H 5.802899 6.868018 8.444687 6.372242 4.036929 47 H 5.371064 6.958151 8.858611 7.544351 5.157869 48 H 6.700407 8.105631 9.917235 8.081458 5.697083 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986988 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392858 6.056013 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903236 4.822849 48 H 3.550731 5.128712 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506076294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000024 0.000000635 0.000000287 2 9 0.000000369 0.000001089 0.000000678 3 9 -0.000000374 0.000000419 -0.000000093 4 8 -0.000000097 -0.000000046 -0.000000151 5 7 0.000000698 -0.000000183 0.000000511 6 7 0.000000635 -0.000000510 0.000000106 7 7 0.000001131 -0.000000415 0.000000460 8 7 -0.000000134 -0.000000012 -0.000000037 9 7 -0.000000418 -0.000002106 -0.000001135 10 6 0.000000897 -0.000000798 0.000000358 11 6 0.000000750 -0.000000229 0.000000551 12 6 0.000000544 0.000000257 0.000000358 13 6 0.000000033 0.000000387 0.000000173 14 6 -0.000000155 0.000000616 0.000000112 15 6 -0.000000609 0.000000864 -0.000000040 16 6 -0.000000200 0.000000461 0.000000142 17 6 -0.000000037 0.000000195 0.000000020 18 6 -0.000000110 -0.000000030 -0.000000168 19 6 -0.000000467 -0.000001716 -0.000001052 20 6 -0.000000218 -0.000000520 -0.000000406 21 6 -0.000000079 -0.000000706 -0.000000336 22 6 -0.000000115 -0.000001118 -0.000000546 23 6 -0.000000288 -0.000001360 -0.000000749 24 6 -0.000000479 -0.000001155 -0.000000768 25 6 -0.000000417 -0.000000760 -0.000000563 26 6 -0.000000023 0.000000566 0.000000228 27 6 -0.000000170 0.000000373 0.000000052 28 6 -0.000000231 0.000000618 0.000000097 29 6 -0.000000036 0.000000972 0.000000346 30 6 0.000000117 0.000001135 0.000000586 31 6 0.000000084 0.000000941 0.000000481 32 1 0.000000993 -0.000001095 0.000000190 33 1 0.000000887 0.000000253 0.000000651 34 1 -0.000000153 -0.000000176 -0.000000096 35 1 -0.000000035 0.000000949 0.000000354 36 1 -0.000000022 0.000000190 0.000000071 37 1 0.000000081 -0.000000538 -0.000000155 38 1 -0.000000040 -0.000001245 -0.000000536 39 1 -0.000000617 -0.000001330 -0.000000962 40 1 -0.000000493 -0.000000617 -0.000000590 41 1 -0.000000308 0.000000099 -0.000000152 42 1 -0.000000094 0.000001121 0.000000398 43 1 0.000000237 0.000001432 0.000000744 44 1 0.000000597 0.000000463 0.000000607 45 1 0.000000500 0.000000028 0.000000326 46 1 -0.000000736 0.000000551 -0.000000265 47 1 -0.000000744 0.000001034 -0.000000069 48 1 -0.000000633 0.000001016 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000028 Search for a local minimum. Step number 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 22 33 DE= -1.05D-11 DEPred=-2.92D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00288 0.00317 0.00425 0.00587 Eigenvalues --- 0.00799 0.00951 0.01146 0.01374 0.01631 Eigenvalues --- 0.01806 0.01908 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02150 0.02183 0.02188 0.02194 Eigenvalues --- 0.02195 0.02210 0.02221 0.02226 0.02237 Eigenvalues --- 0.02245 0.02261 0.02270 0.02299 0.02417 Eigenvalues --- 0.02496 0.02518 0.03270 0.04626 0.04687 Eigenvalues --- 0.04910 0.05183 0.05470 0.05557 0.05596 Eigenvalues --- 0.05821 0.05968 0.06656 0.06932 0.07252 Eigenvalues --- 0.07449 0.08582 0.08602 0.09729 0.12693 Eigenvalues --- 0.14962 0.15597 0.15764 0.15895 0.15954 Eigenvalues --- 0.15998 0.16001 0.16002 0.16010 0.16012 Eigenvalues --- 0.16023 0.16058 0.16148 0.16810 0.18266 Eigenvalues --- 0.18915 0.19675 0.20897 0.22023 0.22132 Eigenvalues --- 0.22447 0.22906 0.23301 0.23394 0.23961 Eigenvalues --- 0.24411 0.24690 0.24862 0.24934 0.25042 Eigenvalues --- 0.25104 0.25357 0.25807 0.25964 0.27344 Eigenvalues --- 0.27782 0.29446 0.29826 0.30794 0.31674 Eigenvalues --- 0.32972 0.33983 0.34454 0.34525 0.34559 Eigenvalues --- 0.34667 0.34764 0.34853 0.35325 0.35419 Eigenvalues --- 0.35429 0.35479 0.35491 0.35502 0.35582 Eigenvalues --- 0.35868 0.35948 0.35997 0.36537 0.37099 Eigenvalues --- 0.40271 0.40412 0.40991 0.41953 0.42431 Eigenvalues --- 0.43015 0.44291 0.45516 0.45945 0.46731 Eigenvalues --- 0.46907 0.46972 0.47554 0.47736 0.48102 Eigenvalues --- 0.48111 0.48848 0.49523 0.51798 0.52313 Eigenvalues --- 0.53349 0.54065 0.55201 0.56772 0.59632 Eigenvalues --- 0.62968 0.68292 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.12797779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81887405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 -0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 -0.00000 0.00000 0.00000 0.00000 2.07583 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00001 -0.00001 -1.55960 D15 2.57805 0.00000 0.00000 -0.00001 -0.00001 2.57804 D16 0.53801 -0.00000 0.00000 -0.00001 -0.00001 0.53800 D17 1.54225 -0.00000 0.00000 -0.00001 -0.00001 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00001 -0.00001 -0.60330 D19 -2.64333 -0.00000 0.00000 -0.00001 -0.00001 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D30 0.92864 -0.00000 0.00000 -0.00001 -0.00001 0.92863 D31 3.04468 -0.00000 0.00000 -0.00001 -0.00001 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00001 -0.00001 -1.12491 D33 3.05679 0.00000 0.00000 -0.00001 -0.00001 3.05678 D34 -1.11036 0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 0.00000 0.00000 -0.00000 -0.00000 -1.13812 D37 0.97793 0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05474 0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 -0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01167 D49 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 -0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 -0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00002 0.00002 2.36330 D64 -0.80570 0.00000 0.00000 0.00001 0.00001 -0.80569 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-0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.731683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964520 7.976935 6.695872 2 9 0 -1.993768 10.815520 2.800098 3 9 0 2.387999 9.358645 -0.035179 4 8 0 1.080968 8.426196 4.480680 5 7 0 1.111593 11.204806 5.090112 6 7 0 2.123541 10.932234 5.938800 7 7 0 2.689390 12.625389 4.551746 8 7 0 -0.489884 7.380829 6.490544 9 7 0 3.765752 4.211922 11.969814 10 6 0 3.042738 11.808897 5.576666 11 6 0 1.465916 12.211262 4.272131 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055154 9.193704 4.184744 14 6 0 -1.353016 8.343197 4.379384 15 6 0 -1.366647 7.119366 3.456403 16 6 0 -1.476259 7.894441 5.808790 17 6 0 -2.183988 7.277395 8.050785 18 6 0 -0.864781 7.031651 7.769280 19 6 0 2.980466 4.691948 11.259668 20 6 0 0.122769 6.436822 8.679321 21 6 0 -0.115465 6.359777 10.059213 22 6 0 0.815420 5.786057 10.908554 23 6 0 2.015127 5.281627 10.386992 24 6 0 2.268616 5.359712 9.011274 25 6 0 1.327927 5.932799 8.170688 26 6 0 0.069551 9.646428 2.735329 27 6 0 1.185948 9.288719 1.978975 28 6 0 1.300796 9.718919 0.666415 29 6 0 0.337343 10.504869 0.054685 30 6 0 -0.781146 10.868678 0.796921 31 6 0 -0.894116 10.438537 2.108588 32 1 0 4.000736 11.864019 6.076404 33 1 0 0.809934 12.608159 3.509852 34 1 0 0.896686 7.978653 5.329822 35 1 0 -2.211444 8.977893 4.142846 36 1 0 -2.733974 7.070107 8.957607 37 1 0 -1.029358 6.766326 10.479658 38 1 0 0.623661 5.733443 11.974786 39 1 0 3.196938 4.969066 8.608392 40 1 0 1.518727 5.986896 7.104747 41 1 0 1.958568 8.674409 2.424213 42 1 0 0.461071 10.822339 -0.974529 43 1 0 -1.567675 11.481695 0.370869 44 1 0 -0.941758 11.084264 4.839888 45 1 0 -0.250786 10.109814 6.149149 46 1 0 -0.486063 6.498853 3.638386 47 1 0 -2.261379 6.517987 3.635951 48 1 0 -1.366080 7.427766 2.408079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917010 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634101 4.241135 4.792784 0.000000 5 N 5.441720 3.878012 5.595188 2.844822 0.000000 6 N 5.932564 5.178544 6.183409 3.081120 1.348558 7 N 7.627064 5.317505 5.639355 4.497253 2.190282 8 N 2.553689 5.261005 7.401286 2.756796 4.375927 9 N 9.342716 12.683189 13.134186 9.003072 10.162445 10 C 7.212747 5.836311 6.158346 4.061083 2.081102 11 C 6.590357 4.010535 5.247912 3.810302 1.344467 12 C 4.083907 3.009820 5.825652 2.419679 1.444906 13 C 4.031216 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874922 2.437505 3.842946 15 C 3.712517 3.805991 5.594898 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519322 4.972458 5.920388 18 C 2.540604 6.347051 8.769553 4.067627 5.338466 19 C 8.183046 11.567432 12.235304 7.969152 9.163702 20 C 3.979620 7.630072 9.466300 4.743874 6.049286 21 C 4.695144 8.722180 10.823922 6.068078 7.047832 22 C 6.069150 9.946563 11.619023 6.954022 7.956433 23 C 6.759137 10.210592 11.197445 6.756145 7.997335 24 C 6.292587 9.301208 9.891614 5.598224 7.132975 25 C 4.977818 7.982347 8.955246 4.460289 6.109894 26 C 5.261055 2.372395 3.624050 2.357579 3.009883 27 C 6.418433 3.621597 2.346622 2.648300 3.654598 28 C 7.588266 4.075449 1.343147 4.033370 4.670412 29 C 7.835696 3.614952 2.350978 4.946038 5.142460 30 C 6.922928 2.342220 3.607779 4.796172 4.703927 31 C 5.602610 1.352604 4.066225 3.684738 3.674169 32 H 8.000497 6.911412 6.799211 4.784350 3.123217 33 H 6.770929 3.402654 5.061312 4.301719 2.134859 34 H 4.095731 4.775149 5.736866 0.977393 3.242176 35 H 2.843762 2.286313 6.225411 3.355366 4.110842 36 H 2.447638 7.245064 10.599162 6.036194 6.844095 37 H 4.418989 8.735085 11.356067 6.572396 7.302807 38 H 6.765739 10.809872 12.668632 7.976319 8.807532 39 H 7.118186 9.739648 9.728007 5.785074 7.457305 40 H 4.922087 7.360927 7.943731 3.609369 5.608128 41 H 6.555177 4.510721 2.588667 2.249633 3.771908 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364794 2.554701 4.507724 5.765582 5.433820 44 H 4.146292 2.310778 6.150718 3.359431 2.072050 45 H 3.494630 3.840853 6.765601 2.718810 2.043683 46 H 4.204248 4.648603 5.471172 2.622918 5.177451 47 H 3.462088 4.386235 6.569875 3.940319 5.954644 48 H 4.608879 3.467644 4.877594 3.358658 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443748 6.432117 0.000000 9 N 9.177831 11.268217 7.627241 0.000000 10 C 1.320834 1.357194 5.737803 9.955357 0.000000 11 C 2.201402 1.321580 5.663885 11.337240 2.085684 12 C 2.431923 3.599885 3.369577 10.035217 3.470369 13 C 3.293314 4.409498 2.965168 10.001239 4.286446 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734254 6.925857 3.169084 10.357264 6.777160 16 C 4.712075 6.427648 1.304424 8.888073 5.983159 17 C 6.031015 8.037047 2.305437 7.755986 7.346730 18 C 5.243594 7.367127 1.377548 6.858367 6.549683 19 C 8.245431 10.393288 6.482126 1.162500 9.107764 20 C 5.632253 7.869103 2.461145 5.389698 6.856521 21 C 6.549680 8.800983 3.730701 4.829857 7.730484 22 C 7.272742 9.523510 4.875031 3.508366 8.346531 23 C 7.192185 9.404019 5.085669 2.591194 8.173156 24 C 6.365072 8.535484 4.248330 3.508817 7.347638 25 C 5.532510 7.729235 2.867771 4.830918 6.648162 26 C 4.016766 4.363157 4.421261 11.334526 4.646431 27 C 4.388672 4.473572 5.177134 11.499831 4.768894 28 C 5.472394 5.046935 6.526383 12.812879 5.613639 29 C 6.164087 5.500208 7.201682 13.904153 6.285852 30 C 5.905944 5.406418 6.683358 13.777526 6.192904 31 C 4.901073 4.857247 5.358594 12.559016 5.422571 32 H 2.100242 2.150325 6.358944 9.661371 1.081913 33 H 3.230183 2.148998 6.156220 12.280254 3.145784 34 H 3.255714 5.040966 1.904533 8.155324 4.397414 35 H 5.083011 6.122874 3.320553 10.940877 6.138148 36 H 6.901064 8.926682 3.349461 7.712915 8.201055 37 H 6.922063 9.126766 4.072061 5.633705 8.127043 38 H 8.106182 10.337682 5.833589 3.491101 9.148716 39 H 6.621047 8.679473 4.888203 3.492273 7.483210 40 H 5.116796 7.208180 2.520875 5.645222 6.209134 41 H 4.180588 4.546508 4.919687 10.691034 4.575850 42 H 7.111259 6.225440 8.275000 14.905521 7.110306 43 H 6.702899 6.075390 7.445077 14.691174 6.961559 44 H 3.259874 3.955164 4.079742 10.964743 4.116327 45 H 2.521517 4.186221 2.760630 9.208575 3.749923 46 H 5.635318 6.960759 2.985415 9.629158 6.663778 47 H 6.634472 7.915121 3.468630 10.540281 7.739106 48 H 6.076574 6.932347 4.175697 11.318309 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883555 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965578 2.518958 1.503253 2.479209 17 C 7.207154 4.782718 4.811491 3.912241 4.669193 18 C 6.670125 4.379781 4.263668 3.667413 4.342864 19 C 10.375916 8.958918 8.918259 8.913417 9.256387 20 C 7.387254 5.359607 5.275725 4.929672 5.473856 21 C 8.380391 6.405430 6.522589 6.142145 6.763101 22 C 9.260049 7.483846 7.588121 7.339696 7.878686 23 C 9.258132 7.670870 7.619599 7.537171 7.927594 24 C 8.369440 6.824720 6.587472 6.593315 6.867904 25 C 7.391676 5.626486 5.332369 5.231774 5.558161 26 C 3.299996 2.514538 1.523586 2.534764 2.994770 27 C 3.725346 3.582787 2.532741 3.619712 3.661233 28 C 4.386368 4.722951 3.806979 4.766704 4.653703 29 C 4.687463 5.082115 4.350931 5.121832 5.092828 30 C 4.350736 4.392971 3.848370 4.420310 4.633896 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627905 33 H 1.081161 2.855710 3.586414 4.860489 5.904846 34 H 4.399740 2.662404 1.921861 2.469288 3.061168 35 H 4.898404 2.735572 2.167468 1.093475 2.153836 36 H 8.125530 5.740515 5.870772 4.948528 5.668797 37 H 8.625956 6.561991 6.816684 6.309090 7.040207 38 H 10.099624 8.346834 8.550961 8.270924 8.856915 39 H 8.616786 7.279874 6.927649 7.069041 7.210623 40 H 6.838804 5.136504 4.613798 4.607240 4.787305 41 H 4.020801 3.824282 2.724741 3.859920 3.813217 42 H 5.519625 6.130130 5.434799 6.172637 6.056873 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809742 4.220779 45 H 3.299446 1.091384 2.176331 2.732749 4.175979 46 H 6.069882 4.220413 2.783237 2.168476 1.092512 47 H 6.834532 4.706897 3.511134 2.170071 1.092905 48 H 5.863167 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715849 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451105 2.423843 25 C 4.158132 3.762427 2.485271 3.716503 1.401838 26 C 3.860719 6.240579 5.748974 10.280305 6.755401 27 C 4.868145 7.229714 6.544270 10.511035 7.359232 28 C 6.122480 8.522539 7.896950 11.845199 8.738797 29 C 6.573675 8.983948 8.545369 12.896814 9.538312 30 C 5.869250 8.214854 7.958867 12.718915 9.087940 31 C 4.528003 6.853196 6.606903 11.479458 7.760304 32 H 6.769538 7.948969 7.063347 8.907625 7.160187 33 H 5.721096 7.615819 7.214212 11.288812 8.079667 34 H 2.422265 4.169647 3.154447 7.092789 3.767670 35 H 2.118899 4.261976 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825907 2.737478 2.728303 4.581501 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779970 4.033668 2.685932 4.590964 2.151840 41 H 4.884848 7.125358 6.264160 9.745232 6.892266 42 H 7.638013 10.050833 9.621922 13.914188 10.608677 43 H 6.515193 8.777078 8.662185 13.614412 9.866039 44 H 3.376305 5.132762 5.001094 9.872139 6.121535 45 H 2.554507 3.921236 3.532267 8.118601 4.475733 46 H 2.763839 4.791487 4.182294 8.565377 5.077948 47 H 2.689287 4.480340 4.393033 9.430399 5.579098 48 H 3.434349 5.703658 5.399137 10.233660 6.521282 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029669 9.069752 9.021347 7.911972 6.702065 27 C 8.692676 9.599130 9.350886 8.127883 7.044122 28 C 10.075429 10.982003 10.709316 9.464461 8.405329 29 C 10.838699 11.844924 11.698452 10.508232 9.367742 30 C 10.322954 11.429225 11.445687 10.350138 9.120501 31 C 8.969672 10.099876 10.177887 9.134791 7.873259 32 H 7.943712 8.392707 8.114906 7.343004 6.834420 33 H 9.099054 10.063891 10.120555 9.215931 8.157950 34 H 5.100230 5.994692 5.839506 4.721666 3.527323 35 H 6.800813 8.069977 8.397359 7.540806 6.166300 36 H 2.928258 4.248904 5.272169 5.287177 4.290892 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243322 9.035121 8.655635 7.380564 6.398134 42 H 11.915969 12.911133 12.735726 11.524919 10.406442 43 H 11.054726 12.213200 12.312597 11.262877 10.000597 44 H 7.088363 8.245446 8.554772 7.776725 6.540894 45 H 5.419381 6.517945 6.812126 6.091191 4.901674 46 H 6.433017 7.420060 7.299403 6.144415 4.914544 47 H 6.774088 7.930521 8.086633 7.124363 5.812865 48 H 7.825885 8.928170 8.927571 7.816012 6.534544 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598583 6.415537 7.178360 7.192360 33 H 3.149589 3.674732 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039953 4.997051 5.053814 4.100736 36 H 7.294788 8.305982 9.593719 10.024600 9.210835 37 H 8.335300 9.139566 10.509385 11.159061 10.518855 38 H 10.049181 10.624141 12.009237 12.842791 12.380985 39 H 8.133335 8.164107 9.446240 10.582453 10.566440 40 H 5.880825 6.106251 7.444972 8.456425 8.301198 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986980 4.051896 45 H 3.459987 4.486507 5.711442 6.135508 5.431712 46 H 3.321362 3.651385 4.732261 5.437745 5.220763 47 H 4.003935 4.722985 5.634997 5.956010 5.401824 48 H 2.662816 3.187496 3.923647 4.231865 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028776 4.975153 0.000000 35 H 2.829672 7.117552 4.765316 3.473883 0.000000 36 H 7.851144 8.754384 8.538580 5.212291 5.205248 37 H 9.142114 8.406960 9.278374 5.630293 6.814950 38 H 11.035552 9.153114 10.906490 7.019334 8.938879 39 H 9.428642 7.389007 9.489396 5.009770 8.078514 40 H 7.113404 6.462077 7.567482 2.739414 5.624331 41 H 3.368912 5.261423 4.239382 3.170841 4.520487 42 H 3.389608 7.958014 4.839476 6.929729 6.060680 43 H 2.135774 7.981636 4.095749 6.552526 4.572885 44 H 2.806998 5.154148 2.675758 3.642078 2.556320 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406775 6.246579 2.638704 3.062198 47 H 4.424134 8.587779 6.821955 3.869899 2.512086 48 H 3.062220 7.870176 5.725856 3.736331 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305350 0.000000 38 H 4.707839 2.456568 0.000000 39 H 6.301749 4.959169 4.305651 0.000000 40 H 4.763603 4.300033 4.958091 2.472513 0.000000 41 H 8.202376 8.801062 10.081899 7.314862 5.415126 42 H 11.087600 12.242182 13.914310 11.557601 9.474958 43 H 9.723911 11.167458 13.133744 11.531377 9.223004 44 H 6.023380 7.103469 9.054755 8.290119 6.096453 45 H 4.826332 5.526156 7.338618 6.660478 4.587243 46 H 5.802892 6.868022 8.444697 6.372261 4.036947 47 H 5.371053 6.958152 8.858619 7.544372 5.157887 48 H 6.700401 8.105632 9.917241 8.081474 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986984 4.530106 0.000000 45 H 4.562541 7.194527 6.083155 1.772332 0.000000 46 H 3.490484 6.392853 6.056011 4.762065 4.404353 47 H 4.891463 6.869913 5.981671 4.903239 4.822849 48 H 3.550727 5.128708 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303022 0.0724267 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510624165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000016 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2623 2506. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000037 0.000000695 0.000000282 2 9 0.000000308 0.000001105 0.000000668 3 9 -0.000000392 0.000000447 -0.000000070 4 8 -0.000000137 -0.000000020 -0.000000107 5 7 0.000000617 -0.000000165 0.000000376 6 7 0.000000775 -0.000000633 0.000000310 7 7 0.000000959 -0.000000547 0.000000554 8 7 -0.000000245 0.000000072 -0.000000184 9 7 -0.000000492 -0.000002085 -0.000001201 10 6 0.000000899 -0.000000658 0.000000169 11 6 0.000000968 0.000000018 0.000000527 12 6 0.000000491 0.000000106 0.000000385 13 6 0.000000057 0.000000322 0.000000177 14 6 -0.000000176 0.000000630 0.000000196 15 6 -0.000000617 0.000000811 -0.000000073 16 6 -0.000000116 0.000000419 0.000000021 17 6 -0.000000063 0.000000274 0.000000054 18 6 -0.000000181 -0.000000172 -0.000000053 19 6 -0.000000242 -0.000001841 -0.000000844 20 6 -0.000000197 -0.000000506 -0.000000323 21 6 -0.000000067 -0.000000696 -0.000000366 22 6 -0.000000182 -0.000001076 -0.000000548 23 6 -0.000000393 -0.000001321 -0.000000797 24 6 -0.000000472 -0.000001159 -0.000000856 25 6 -0.000000385 -0.000000758 -0.000000577 26 6 0.000000013 0.000000559 0.000000217 27 6 -0.000000161 0.000000405 0.000000020 28 6 -0.000000211 0.000000594 0.000000121 29 6 -0.000000072 0.000000971 0.000000353 30 6 0.000000125 0.000001132 0.000000529 31 6 0.000000144 0.000000952 0.000000481 32 1 0.000000940 -0.000001112 0.000000188 33 1 0.000000878 0.000000220 0.000000691 34 1 -0.000000202 -0.000000092 -0.000000164 35 1 -0.000000009 0.000000933 0.000000366 36 1 0.000000013 0.000000209 0.000000092 37 1 0.000000087 -0.000000519 -0.000000165 38 1 -0.000000018 -0.000001251 -0.000000521 39 1 -0.000000607 -0.000001367 -0.000000951 40 1 -0.000000514 -0.000000631 -0.000000587 41 1 -0.000000294 0.000000123 -0.000000147 42 1 -0.000000092 0.000001121 0.000000402 43 1 0.000000229 0.000001425 0.000000743 44 1 0.000000628 0.000000455 0.000000581 45 1 0.000000497 0.000000040 0.000000385 46 1 -0.000000750 0.000000547 -0.000000278 47 1 -0.000000744 0.000001026 -0.000000078 48 1 -0.000000635 0.000000999 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000040 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 22 34 DE= -4.09D-11 DEPred=-3.73D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00171 0.00288 0.00322 0.00446 0.00514 Eigenvalues --- 0.00803 0.00973 0.01164 0.01368 0.01632 Eigenvalues --- 0.01806 0.01907 0.02050 0.02075 0.02080 Eigenvalues --- 0.02138 0.02151 0.02181 0.02193 0.02194 Eigenvalues --- 0.02195 0.02211 0.02220 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02299 0.02421 Eigenvalues --- 0.02497 0.02513 0.03272 0.04637 0.04683 Eigenvalues --- 0.04961 0.05179 0.05470 0.05560 0.05596 Eigenvalues --- 0.05861 0.05987 0.06664 0.06921 0.07407 Eigenvalues --- 0.07491 0.08573 0.08595 0.09741 0.12692 Eigenvalues --- 0.14967 0.15604 0.15771 0.15906 0.15957 Eigenvalues --- 0.15998 0.16001 0.16002 0.16009 0.16012 Eigenvalues --- 0.16026 0.16059 0.16148 0.16829 0.18463 Eigenvalues --- 0.18933 0.19631 0.20739 0.22035 0.22215 Eigenvalues --- 0.22596 0.22902 0.23291 0.23384 0.23958 Eigenvalues --- 0.24420 0.24677 0.24865 0.24929 0.25041 Eigenvalues --- 0.25107 0.25350 0.25806 0.26024 0.27281 Eigenvalues --- 0.27786 0.29442 0.29821 0.30824 0.31694 Eigenvalues --- 0.32985 0.34002 0.34456 0.34527 0.34563 Eigenvalues --- 0.34688 0.34769 0.34862 0.35326 0.35418 Eigenvalues --- 0.35425 0.35479 0.35491 0.35501 0.35573 Eigenvalues --- 0.35868 0.35950 0.36006 0.36545 0.37045 Eigenvalues --- 0.40306 0.40428 0.41068 0.41992 0.42435 Eigenvalues --- 0.43017 0.44316 0.45517 0.45896 0.46736 Eigenvalues --- 0.46945 0.46968 0.47552 0.47764 0.48088 Eigenvalues --- 0.48114 0.48827 0.49575 0.51848 0.52387 Eigenvalues --- 0.53272 0.54065 0.55114 0.56724 0.59626 Eigenvalues --- 0.62943 0.68326 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.16456512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70557311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 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3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.196989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976974 6.695887 2 9 0 -1.993771 10.815504 2.800087 3 9 0 2.388019 9.358656 -0.035168 4 8 0 1.080976 8.426205 4.480686 5 7 0 1.111578 11.204823 5.090103 6 7 0 2.123538 10.932260 5.938781 7 7 0 2.689348 12.625436 4.551735 8 7 0 -0.489879 7.380821 6.490545 9 7 0 3.765730 4.211860 11.969805 10 6 0 3.042718 11.808941 5.576645 11 6 0 1.465878 12.211293 4.272128 12 6 0 -0.110286 10.434043 5.116551 13 6 0 -0.055150 9.193705 4.184745 14 6 0 -1.353008 8.343191 4.379385 15 6 0 -1.366628 7.119355 3.456411 16 6 0 -1.476250 7.894444 5.808793 17 6 0 -2.183974 7.277432 8.050800 18 6 0 -0.864774 7.031660 7.769286 19 6 0 2.980450 4.691899 11.259662 20 6 0 0.122772 6.436819 8.679325 21 6 0 -0.115449 6.359798 10.059220 22 6 0 0.815430 5.786063 10.908558 23 6 0 2.015117 5.281594 10.386989 24 6 0 2.268593 5.359656 9.011267 25 6 0 1.327910 5.932758 8.170685 26 6 0 0.069557 9.646426 2.735329 27 6 0 1.185960 9.288725 1.978981 28 6 0 1.300809 9.718922 0.666420 29 6 0 0.337353 10.504863 0.054684 30 6 0 -0.781142 10.868665 0.796914 31 6 0 -0.894113 10.438527 2.108582 32 1 0 4.000720 11.864073 6.076375 33 1 0 0.809883 12.608187 3.509858 34 1 0 0.896691 7.978656 5.329824 35 1 0 -2.211439 8.977880 4.142841 36 1 0 -2.733957 7.070162 8.957628 37 1 0 -1.029327 6.766378 10.479671 38 1 0 0.623682 5.733469 11.974793 39 1 0 3.196900 4.968979 8.608380 40 1 0 1.518699 5.986836 7.104740 41 1 0 1.958583 8.674423 2.424223 42 1 0 0.461082 10.822330 -0.974530 43 1 0 -1.567674 11.481675 0.370858 44 1 0 -0.941771 11.084257 4.839888 45 1 0 -0.250783 10.109818 6.149149 46 1 0 -0.486043 6.498846 3.638402 47 1 0 -2.261359 6.517973 3.635958 48 1 0 -1.366057 7.427748 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916994 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634093 4.241136 4.792783 0.000000 5 N 5.441690 3.878007 5.595180 2.844828 0.000000 6 N 5.932545 5.178539 6.183385 3.081118 1.348557 7 N 7.627032 5.317493 5.639355 4.497271 2.190282 8 N 2.553689 5.261010 7.401288 2.756800 4.375946 9 N 9.342716 12.683206 13.134192 9.003083 10.162498 10 C 7.212724 5.836302 6.158326 4.061091 2.081102 11 C 6.590322 4.010524 5.247922 3.810320 1.344467 12 C 4.083876 3.009824 5.825650 2.419678 1.444906 13 C 4.031204 2.881972 4.878930 1.402647 2.495100 14 C 2.845560 3.002848 5.874924 2.437504 3.842947 15 C 3.712535 3.805994 5.594906 2.957661 5.049902 16 C 1.734544 4.225250 7.157401 2.930195 4.262861 17 C 1.713002 6.334360 9.519322 4.972453 5.920371 18 C 2.540604 6.347051 8.769555 4.067627 5.338472 19 C 8.183046 11.567447 12.235309 7.969163 9.163751 20 C 3.979620 7.630077 9.466302 4.743878 6.049308 21 C 4.695145 8.722180 10.823917 6.068073 7.047836 22 C 6.069151 9.946567 11.619019 6.954020 7.956449 23 C 6.759137 10.210604 11.197449 6.756153 7.997377 24 C 6.292586 9.301225 9.891626 5.598243 7.133036 25 C 4.977817 7.982362 8.955257 4.460307 6.109947 26 C 5.261046 2.372395 3.624049 2.357579 3.009879 27 C 6.418429 3.621597 2.346622 2.648300 3.654592 28 C 7.588263 4.075449 1.343147 4.033370 4.670404 29 C 7.835691 3.614951 2.350978 4.946038 5.142452 30 C 6.922920 2.342220 3.607779 4.796172 4.703919 31 C 5.602599 1.352604 4.066224 3.684738 3.674163 32 H 8.000479 6.911402 6.799182 4.784356 3.123217 33 H 6.770886 3.402641 5.061341 4.301740 2.134859 34 H 4.095724 4.775150 5.736864 0.977392 3.242191 35 H 2.843758 2.286314 6.225413 3.355366 4.110842 36 H 2.447639 7.245052 10.599162 6.036188 6.844071 37 H 4.418990 8.735078 11.356056 6.572383 7.302788 38 H 6.765740 10.809874 12.668624 7.976313 8.807537 39 H 7.118185 9.739671 9.728026 5.785102 7.457385 40 H 4.922085 7.360946 7.943751 3.609401 5.608199 41 H 6.555176 4.510721 2.588667 2.249633 3.771904 42 H 8.869385 4.502675 2.595733 5.990415 6.111401 43 H 7.364784 2.554701 4.507724 5.765582 5.433812 44 H 4.146249 2.310784 6.150722 3.359431 2.072049 45 H 3.494599 3.840861 6.765597 2.718805 2.043684 46 H 4.204265 4.648608 5.471185 2.622919 5.177456 47 H 3.462117 4.386235 6.569884 3.940319 5.954646 48 H 4.608895 3.467648 4.877601 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443773 6.432143 0.000000 9 N 9.177899 11.268302 7.627242 0.000000 10 C 1.320834 1.357194 5.737831 9.955445 0.000000 11 C 2.201402 1.321580 5.663905 11.337305 2.085684 12 C 2.431923 3.599885 3.369587 10.035245 3.470370 13 C 3.293311 4.409504 2.965173 10.001253 4.286447 14 C 4.606665 5.891347 2.475509 10.044095 5.724269 15 C 5.734254 6.925865 3.169073 10.357244 6.777163 16 C 4.712080 6.427650 1.304424 8.888074 5.983164 17 C 6.031008 8.037031 2.305437 7.755986 7.346722 18 C 5.243610 7.367139 1.377548 6.858367 6.549701 19 C 8.245495 10.393365 6.482126 1.162500 9.107845 20 C 5.632286 7.869135 2.461146 5.389698 6.856559 21 C 6.549695 8.800994 3.730701 4.829858 7.730502 22 C 7.272770 9.523538 4.875031 3.508366 8.346566 23 C 7.192242 9.404083 5.085669 2.591194 8.173226 24 C 6.365150 8.535574 4.248331 3.508818 7.347733 25 C 5.532580 7.729311 2.867772 4.830918 6.648243 26 C 4.016754 4.363157 4.421265 11.334538 4.646422 27 C 4.388653 4.473575 5.177137 11.499841 4.768881 28 C 5.472372 5.046933 6.526386 12.812887 5.613620 29 C 6.164067 5.500198 7.201685 13.904164 6.285832 30 C 5.905929 5.406405 6.683362 13.777539 6.192887 31 C 4.901062 4.857238 5.358598 12.559030 5.422558 32 H 2.100242 2.150325 6.358975 9.661475 1.081913 33 H 3.230183 2.148998 6.156235 12.280311 3.145784 34 H 3.255727 5.040992 1.904536 8.155335 4.397435 35 H 5.083013 6.122872 3.320554 10.940881 6.138148 36 H 6.901050 8.926656 3.349461 7.712913 8.201039 37 H 6.922053 9.126748 4.072059 5.633705 8.127032 38 H 8.106198 10.337696 5.833589 3.491101 9.148737 39 H 6.621147 8.679591 4.888205 3.492274 7.483332 40 H 5.116885 7.208277 2.520876 5.645223 6.209236 41 H 4.180569 4.546518 4.919690 10.691042 4.575841 42 H 7.111238 6.225429 8.275002 14.905530 7.110284 43 H 6.702885 6.075374 7.445080 14.691188 6.961541 44 H 3.259876 3.955160 4.079745 10.964768 4.116326 45 H 2.521521 4.186220 2.760642 9.208601 3.749924 46 H 5.635319 6.960775 2.985401 9.629131 6.663787 47 H 6.634474 7.915128 3.468618 10.540254 7.739111 48 H 6.076569 6.932352 4.175687 11.318288 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380384 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883563 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965572 2.518956 1.503253 2.479210 17 C 7.207132 4.782697 4.811483 3.912241 4.669202 18 C 6.670131 4.379779 4.263668 3.667412 4.342861 19 C 10.375974 8.958944 8.918272 8.913417 9.256368 20 C 7.387277 5.359615 5.275730 4.929671 5.473847 21 C 8.380395 6.405425 6.522586 6.142143 6.763096 22 C 9.260068 7.483850 7.588122 7.339695 7.878676 23 C 9.258181 7.670892 7.619609 7.537170 7.927577 24 C 8.369511 6.824755 6.587490 6.593315 6.867882 25 C 7.391737 5.626518 5.332387 5.231774 5.558140 26 C 3.300001 2.514539 1.523586 2.534765 2.994775 27 C 3.725357 3.582786 2.532741 3.619714 3.661239 28 C 4.386375 4.722950 3.806979 4.766706 4.653710 29 C 4.687463 5.082116 4.350931 5.121834 5.092834 30 C 4.350731 4.392973 3.848370 4.420311 4.633902 31 C 3.659671 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211450 6.628633 7.627908 33 H 1.081161 2.855709 3.586424 4.860490 5.904857 34 H 4.399763 2.662408 1.921862 2.469284 3.061158 35 H 4.898401 2.735574 2.167468 1.093475 2.153836 36 H 8.125500 5.740489 5.870763 4.948528 5.668809 37 H 8.625933 6.561970 6.816673 6.309088 7.040209 38 H 10.099630 8.346830 8.550958 8.270923 8.856909 39 H 8.616880 7.279922 6.927675 7.069042 7.210595 40 H 6.838884 5.136549 4.613825 4.607241 4.787277 41 H 4.020817 3.824280 2.724741 3.859923 3.813224 42 H 5.519625 6.130131 5.434799 6.172638 6.056880 43 H 4.995467 5.073768 4.697688 5.095533 5.347045 44 H 2.718333 1.091187 2.188492 2.809737 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069898 4.220414 2.783240 2.168477 1.092512 47 H 6.834537 4.706896 3.511135 2.170070 1.092905 48 H 5.863174 4.236810 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772218 2.451077 2.423374 23 C 6.322698 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716504 1.401838 26 C 3.860718 6.240574 5.748974 10.280316 6.755405 27 C 4.868146 7.229712 6.544271 10.511044 7.359235 28 C 6.122481 8.522538 7.896951 11.845207 8.738799 29 C 6.573676 8.983945 8.545369 12.896823 9.538315 30 C 5.869250 8.214849 7.958868 12.718927 9.087944 31 C 4.528002 6.853190 6.606903 11.479470 7.760308 32 H 6.769546 7.948966 7.063370 8.907721 7.160231 33 H 5.721091 7.615791 7.214212 11.288863 8.079684 34 H 2.422262 4.169643 3.154447 7.092799 3.767674 35 H 2.118899 4.261974 4.330402 9.796657 5.699581 36 H 3.489474 1.080638 2.215284 6.603782 2.939298 37 H 4.825906 2.737480 2.728303 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779970 4.033665 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745239 6.892269 42 H 7.638013 10.050831 9.621923 13.914196 10.608680 43 H 6.515192 8.777072 8.662185 13.614424 9.866043 44 H 3.376293 5.132732 5.001084 9.872161 6.121537 45 H 2.554504 3.921213 3.532264 8.118624 4.475741 46 H 2.763839 4.791495 4.182288 8.565351 5.077934 47 H 2.689290 4.480356 4.393031 9.430375 5.579087 48 H 3.434350 5.703666 5.399133 10.233640 6.521272 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069752 9.021356 7.911988 6.702080 27 C 8.692672 9.599129 9.350892 8.127898 7.044136 28 C 10.075425 10.982001 10.709322 9.464474 8.405341 29 C 10.838696 11.844923 11.698460 10.508246 9.367754 30 C 10.322952 11.429227 11.445696 10.350152 9.120514 31 C 8.969671 10.099878 10.177897 9.134807 7.873273 32 H 7.943736 8.392750 8.114988 7.343112 6.834511 33 H 9.099052 10.063904 10.120597 9.215993 8.158002 34 H 5.100227 5.994692 5.839515 4.721684 3.527341 35 H 6.800814 8.069979 8.397362 7.540809 6.166303 36 H 2.928260 4.248904 5.272167 5.287174 4.290889 37 H 1.085015 2.132625 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243317 9.035118 8.655641 7.380578 6.398148 42 H 11.915965 12.911132 12.735733 11.524932 10.406453 43 H 11.054725 12.213202 12.312606 11.262892 10.000609 44 H 7.088353 8.245445 8.554789 7.776754 6.540918 45 H 5.419375 6.517948 6.812146 6.091225 4.901705 46 H 6.433007 7.420045 7.299379 6.144384 4.914517 47 H 6.774086 7.930513 8.086612 7.124332 5.812837 48 H 7.825880 8.928160 8.927553 7.815990 6.534524 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615567 5.598565 6.415512 7.178334 7.192339 33 H 3.149604 3.674758 4.083380 4.072528 3.594073 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294781 8.305979 9.593716 10.024596 9.210828 37 H 8.335289 9.139554 10.509374 11.159052 10.518846 38 H 10.049178 10.624135 12.009231 12.842787 12.380983 39 H 8.133358 8.164129 9.446261 10.582473 10.566461 40 H 5.880847 6.106274 7.444992 8.456443 8.301216 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742137 3.991988 4.930633 4.986987 4.051903 45 H 3.459988 4.486505 5.711440 6.135509 5.431716 46 H 3.321369 3.651396 4.732273 5.437755 5.220771 47 H 4.003938 4.722991 5.635004 5.956015 5.401827 48 H 2.662820 3.187501 3.923654 4.231872 3.844205 31 32 33 34 35 31 C 0.000000 32 H 6.460259 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028797 4.975175 0.000000 35 H 2.829672 7.117554 4.765310 3.473881 0.000000 36 H 7.851136 8.754374 8.538543 5.212286 5.205246 37 H 9.142105 8.406954 9.278346 5.630283 6.814950 38 H 11.035551 9.153142 10.906490 7.019331 8.938880 39 H 9.428664 7.389147 9.489482 5.009795 8.078518 40 H 7.113424 6.462188 7.567554 2.739446 5.624333 41 H 3.368912 5.261408 4.239412 3.170840 4.520489 42 H 3.389608 7.957985 4.839492 6.929728 6.060681 43 H 2.135774 7.981615 4.095746 6.552525 4.572885 44 H 2.807004 5.154147 2.675750 3.642079 2.556316 45 H 4.104644 4.599781 3.785857 2.555356 3.025016 46 H 4.245934 7.406782 6.246599 2.638693 3.062199 47 H 4.424136 8.587785 6.821959 3.869891 2.512084 48 H 3.062225 7.870173 5.725868 3.736320 2.475269 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763598 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801050 10.081892 7.314885 5.415151 42 H 11.087597 12.242172 13.914306 11.557620 9.474976 43 H 9.723903 11.167450 13.133743 11.531398 9.223021 44 H 6.023344 7.103442 9.054747 8.290160 6.096488 45 H 4.826304 5.526133 7.338613 6.660522 4.587287 46 H 5.802903 6.868019 8.444685 6.372225 4.036911 47 H 5.371074 6.958161 8.858615 7.544332 5.157848 48 H 6.700412 8.105633 9.917234 8.081446 5.697070 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986991 4.530114 0.000000 45 H 4.562536 7.194528 6.083160 1.772332 0.000000 46 H 3.490496 6.392864 6.056018 4.762064 4.404352 47 H 4.891471 6.869919 5.981673 4.903234 4.822851 48 H 3.550731 5.128715 4.541505 4.411773 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303026 0.0724264 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9503463858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 0.000012 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000114 0.000000563 0.000000375 2 9 0.000000432 0.000001048 0.000000716 3 9 -0.000000357 0.000000408 -0.000000116 4 8 -0.000000013 -0.000000115 -0.000000224 5 7 0.000000502 -0.000000123 0.000000575 6 7 0.000000782 -0.000000573 0.000000157 7 7 0.000001084 -0.000000492 0.000000472 8 7 -0.000000013 -0.000000063 -0.000000139 9 7 -0.000000493 -0.000002065 -0.000001210 10 6 0.000000892 -0.000000711 0.000000331 11 6 0.000000817 -0.000000239 0.000000481 12 6 0.000000602 0.000000206 0.000000226 13 6 0.000000095 0.000000458 0.000000226 14 6 -0.000000123 0.000000508 0.000000120 15 6 -0.000000646 0.000000940 0.000000016 16 6 -0.000000438 0.000000497 0.000000159 17 6 -0.000000139 0.000000256 -0.000000049 18 6 -0.000000125 -0.000000013 -0.000000051 19 6 -0.000000329 -0.000001778 -0.000000927 20 6 -0.000000187 -0.000000515 -0.000000465 21 6 -0.000000082 -0.000000704 -0.000000336 22 6 -0.000000174 -0.000001103 -0.000000567 23 6 -0.000000313 -0.000001356 -0.000000753 24 6 -0.000000513 -0.000001113 -0.000000825 25 6 -0.000000431 -0.000000744 -0.000000572 26 6 -0.000000037 0.000000589 0.000000194 27 6 -0.000000129 0.000000337 0.000000054 28 6 -0.000000304 0.000000662 0.000000076 29 6 0.000000045 0.000000961 0.000000317 30 6 0.000000126 0.000001111 0.000000652 31 6 -0.000000036 0.000000962 0.000000464 32 1 0.000000989 -0.000001103 0.000000197 33 1 0.000000909 0.000000275 0.000000670 34 1 -0.000000148 -0.000000198 0.000000009 35 1 -0.000000041 0.000001020 0.000000328 36 1 -0.000000040 0.000000179 0.000000071 37 1 0.000000081 -0.000000555 -0.000000141 38 1 -0.000000047 -0.000001252 -0.000000517 39 1 -0.000000590 -0.000001337 -0.000000966 40 1 -0.000000466 -0.000000626 -0.000000592 41 1 -0.000000342 0.000000114 -0.000000135 42 1 -0.000000095 0.000001117 0.000000404 43 1 0.000000227 0.000001432 0.000000743 44 1 0.000000544 0.000000494 0.000000597 45 1 0.000000476 0.000000022 0.000000325 46 1 -0.000000712 0.000000567 -0.000000259 47 1 -0.000000727 0.000001034 -0.000000074 48 1 -0.000000627 0.000001015 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000618 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 0.000000055 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 22 35 DE= 3.09D-11 DEPred=-1.20D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00283 0.00317 0.00422 0.00566 Eigenvalues --- 0.00796 0.00956 0.01146 0.01380 0.01630 Eigenvalues --- 0.01808 0.01907 0.02048 0.02072 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02190 0.02194 Eigenvalues --- 0.02196 0.02210 0.02220 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02298 0.02417 Eigenvalues --- 0.02497 0.02521 0.03273 0.04630 0.04685 Eigenvalues --- 0.04911 0.05187 0.05478 0.05560 0.05593 Eigenvalues --- 0.05830 0.05988 0.06666 0.06936 0.07321 Eigenvalues --- 0.07475 0.08578 0.08599 0.09740 0.12707 Eigenvalues --- 0.15042 0.15593 0.15760 0.15881 0.15955 Eigenvalues --- 0.15998 0.16001 0.16002 0.16009 0.16013 Eigenvalues --- 0.16024 0.16062 0.16159 0.16814 0.18258 Eigenvalues --- 0.18895 0.19605 0.20886 0.22026 0.22126 Eigenvalues --- 0.22446 0.22909 0.23309 0.23392 0.23964 Eigenvalues --- 0.24410 0.24701 0.24851 0.24922 0.25049 Eigenvalues --- 0.25104 0.25320 0.25810 0.25929 0.27345 Eigenvalues --- 0.27774 0.29458 0.29850 0.30832 0.31647 Eigenvalues --- 0.32978 0.34040 0.34456 0.34524 0.34567 Eigenvalues --- 0.34672 0.34770 0.34857 0.35326 0.35419 Eigenvalues --- 0.35431 0.35483 0.35491 0.35501 0.35591 Eigenvalues --- 0.35870 0.35962 0.36020 0.36538 0.37098 Eigenvalues --- 0.40270 0.40425 0.41021 0.41991 0.42433 Eigenvalues --- 0.43011 0.44290 0.45517 0.45935 0.46722 Eigenvalues --- 0.46910 0.46967 0.47560 0.47770 0.48098 Eigenvalues --- 0.48130 0.48857 0.49557 0.51673 0.52325 Eigenvalues --- 0.53440 0.54044 0.55213 0.56702 0.59678 Eigenvalues --- 0.63013 0.68305 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.82615982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80011051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 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 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.084271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964517 7.976943 6.695876 2 9 0 -1.993769 10.815517 2.800096 3 9 0 2.388003 9.358646 -0.035177 4 8 0 1.080969 8.426197 4.480681 5 7 0 1.111591 11.204808 5.090110 6 7 0 2.123541 10.932238 5.938798 7 7 0 2.689384 12.625395 4.551743 8 7 0 -0.489884 7.380828 6.490545 9 7 0 3.765749 4.211912 11.969812 10 6 0 3.042736 11.808904 5.576663 11 6 0 1.465911 12.211266 4.272130 12 6 0 -0.110281 10.434041 5.116553 13 6 0 -0.055153 9.193704 4.184744 14 6 0 -1.353015 8.343196 4.379385 15 6 0 -1.366644 7.119365 3.456405 16 6 0 -1.476258 7.894442 5.808791 17 6 0 -2.183986 7.277403 8.050788 18 6 0 -0.864781 7.031653 7.769281 19 6 0 2.980464 4.691940 11.259667 20 6 0 0.122769 6.436822 8.679322 21 6 0 -0.115464 6.359777 10.059214 22 6 0 0.815421 5.786054 10.908554 23 6 0 2.015125 5.281621 10.386991 24 6 0 2.268614 5.359707 9.011273 25 6 0 1.327925 5.932796 8.170688 26 6 0 0.069552 9.646427 2.735329 27 6 0 1.185950 9.288719 1.978976 28 6 0 1.300798 9.718919 0.666416 29 6 0 0.337345 10.504867 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438535 2.108587 32 1 0 4.000734 11.864027 6.076400 33 1 0 0.809928 12.608163 3.509851 34 1 0 0.896687 7.978653 5.329822 35 1 0 -2.211443 8.977892 4.142845 36 1 0 -2.733972 7.070119 8.957612 37 1 0 -1.029356 6.766328 10.479660 38 1 0 0.623662 5.733441 11.974786 39 1 0 3.196934 4.969059 8.608390 40 1 0 1.518725 5.986892 7.104746 41 1 0 1.958570 8.674411 2.424215 42 1 0 0.461073 10.822336 -0.974529 43 1 0 -1.567675 11.481691 0.370867 44 1 0 -0.941760 11.084264 4.839888 45 1 0 -0.250786 10.109815 6.149148 46 1 0 -0.486060 6.498853 3.638389 47 1 0 -2.261376 6.517985 3.635953 48 1 0 -1.366077 7.427763 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634100 4.241135 4.792784 0.000000 5 N 5.441714 3.878011 5.595187 2.844823 0.000000 6 N 5.932560 5.178543 6.183406 3.081120 1.348558 7 N 7.627058 5.317504 5.639354 4.497256 2.190282 8 N 2.553689 5.261005 7.401287 2.756797 4.375930 9 N 9.342717 12.683191 13.134185 9.003073 10.162453 10 C 7.212742 5.836310 6.158343 4.061084 2.081102 11 C 6.590351 4.010534 5.247913 3.810304 1.344467 12 C 4.083902 3.009821 5.825652 2.419679 1.444906 13 C 4.031214 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874922 2.437505 3.842946 15 C 3.712521 3.805991 5.594900 2.957662 5.049900 16 C 1.734544 4.225250 7.157399 2.930196 4.262861 17 C 1.713002 6.334367 9.519322 4.972457 5.920385 18 C 2.540604 6.347050 8.769554 4.067627 5.338467 19 C 8.183046 11.567434 12.235304 7.969153 9.163709 20 C 3.979620 7.630072 9.466300 4.743874 6.049290 21 C 4.695144 8.722181 10.823922 6.068078 7.047835 22 C 6.069150 9.946564 11.619022 6.954022 7.956438 23 C 6.759137 10.210593 11.197444 6.756145 7.997341 24 C 6.292587 9.301209 9.891614 5.598225 7.132982 25 C 4.977818 7.982347 8.955246 4.460290 6.109899 26 C 5.261054 2.372395 3.624050 2.357579 3.009883 27 C 6.418433 3.621597 2.346622 2.648300 3.654597 28 C 7.588266 4.075449 1.343147 4.033370 4.670411 29 C 7.835695 3.614952 2.350978 4.946038 5.142459 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000493 6.911411 6.799207 4.784351 3.123217 33 H 6.770922 3.402653 5.061315 4.301722 2.134859 34 H 4.095730 4.775149 5.736866 0.977393 3.242179 35 H 2.843762 2.286312 6.225412 3.355366 4.110842 36 H 2.447638 7.245061 10.599162 6.036193 6.844091 37 H 4.418989 8.735086 11.356067 6.572396 7.302808 38 H 6.765739 10.809874 12.668631 7.976319 8.807536 39 H 7.118186 9.739649 9.728007 5.785075 7.457314 40 H 4.922087 7.360926 7.943732 3.609370 5.608134 41 H 6.555177 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433819 44 H 4.146285 2.310779 6.150718 3.359431 2.072050 45 H 3.494624 3.840854 6.765600 2.718809 2.043683 46 H 4.204251 4.648603 5.471174 2.622918 5.177451 47 H 3.462094 4.386234 6.569877 3.940319 5.954644 48 H 4.608882 3.467643 4.877596 3.358658 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443752 6.432121 0.000000 9 N 9.177841 11.268229 7.627241 0.000000 10 C 1.320834 1.357194 5.737808 9.955370 0.000000 11 C 2.201402 1.321580 5.663888 11.337250 2.085684 12 C 2.431923 3.599885 3.369579 10.035221 3.470370 13 C 3.293313 4.409499 2.965169 10.001241 4.286446 14 C 4.606663 5.891343 2.475509 10.044095 5.724267 15 C 5.734254 6.925857 3.169081 10.357260 6.777160 16 C 4.712076 6.427648 1.304424 8.888073 5.983159 17 C 6.031013 8.037044 2.305437 7.755987 7.346728 18 C 5.243596 7.367129 1.377548 6.858367 6.549686 19 C 8.245440 10.393299 6.482126 1.162500 9.107776 20 C 5.632258 7.869108 2.461145 5.389698 6.856527 21 C 6.549685 8.800987 3.730701 4.829858 7.730490 22 C 7.272748 9.523516 4.875031 3.508366 8.346539 23 C 7.192194 9.404028 5.085669 2.591194 8.173167 24 C 6.365081 8.535495 4.248330 3.508818 7.347649 25 C 5.532518 7.729243 2.867770 4.830918 6.648171 26 C 4.016764 4.363157 4.421262 11.334527 4.646430 27 C 4.388669 4.473572 5.177134 11.499831 4.768892 28 C 5.472390 5.046934 6.526384 12.812879 5.613636 29 C 6.164084 5.500206 7.201682 13.904154 6.285849 30 C 5.905942 5.406416 6.683358 13.777527 6.192902 31 C 4.901072 4.857246 5.358594 12.559018 5.422569 32 H 2.100242 2.150325 6.358949 9.661386 1.081913 33 H 3.230183 2.148998 6.156223 12.280262 3.145784 34 H 3.255716 5.040970 1.904534 8.155324 4.397417 35 H 5.083011 6.122874 3.320553 10.940877 6.138147 36 H 6.901060 8.926677 3.349461 7.712916 8.201051 37 H 6.922066 9.126768 4.072061 5.633705 8.127046 38 H 8.106188 10.337688 5.833589 3.491102 9.148723 39 H 6.621058 8.679486 4.888203 3.492274 7.483223 40 H 5.116804 7.208189 2.520874 5.645223 6.209143 41 H 4.180585 4.546509 4.919687 10.691034 4.575849 42 H 7.111256 6.225438 8.275000 14.905521 7.110303 43 H 6.702897 6.075389 7.445077 14.691175 6.961557 44 H 3.259875 3.955164 4.079743 10.964747 4.116327 45 H 2.521518 4.186221 2.760633 9.208579 3.749923 46 H 5.635318 6.960761 2.985412 9.629153 6.663779 47 H 6.634472 7.915122 3.468627 10.540276 7.739107 48 H 6.076573 6.932347 4.175695 11.318305 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380378 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965577 2.518957 1.503253 2.479209 17 C 7.207150 4.782714 4.811490 3.912241 4.669195 18 C 6.670126 4.379781 4.263668 3.667413 4.342864 19 C 10.375924 8.958922 8.918261 8.913416 9.256384 20 C 7.387258 5.359608 5.275726 4.929671 5.473854 21 C 8.380394 6.405432 6.522589 6.142145 6.763099 22 C 9.260054 7.483848 7.588122 7.339696 7.878683 23 C 9.258139 7.670873 7.619600 7.537171 7.927590 24 C 8.369449 6.824724 6.587473 6.593314 6.867900 25 C 7.391683 5.626489 5.332370 5.231773 5.558158 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725347 3.582787 2.532741 3.619713 3.661234 28 C 4.386369 4.722950 3.806979 4.766705 4.653704 29 C 4.687463 5.082115 4.350931 5.121833 5.092829 30 C 4.350735 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211449 6.628630 7.627905 33 H 1.081161 2.855710 3.586415 4.860489 5.904848 34 H 4.399743 2.662404 1.921862 2.469288 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125524 5.740510 5.870770 4.948528 5.668799 37 H 8.625957 6.561992 6.816685 6.309091 7.040207 38 H 10.099629 8.346836 8.550962 8.270924 8.856913 39 H 8.616796 7.279879 6.927651 7.069040 7.210619 40 H 6.838811 5.136507 4.613799 4.607239 4.787300 41 H 4.020802 3.824281 2.724741 3.859921 3.813218 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995476 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069884 4.220413 2.783237 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170070 1.092905 48 H 5.863168 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158131 3.762428 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280306 6.755402 27 C 4.868145 7.229714 6.544270 10.511036 7.359232 28 C 6.122481 8.522539 7.896950 11.845199 8.738797 29 C 6.573675 8.983947 8.545369 12.896815 9.538312 30 C 5.869250 8.214853 7.958867 12.718917 9.087940 31 C 4.528002 6.853195 6.606903 11.479459 7.760304 32 H 6.769539 7.948968 7.063350 8.907639 7.160193 33 H 5.721095 7.615814 7.214212 11.288820 8.079670 34 H 2.422265 4.169647 3.154447 7.092790 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603785 2.939299 37 H 4.825908 2.737478 2.728303 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779969 4.033668 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745232 6.892266 42 H 7.638013 10.050833 9.621922 13.914188 10.608677 43 H 6.515192 8.777076 8.662184 13.614413 9.866039 44 H 3.376303 5.132757 5.001093 9.872143 6.121535 45 H 2.554507 3.921232 3.532266 8.118605 4.475735 46 H 2.763839 4.791488 4.182293 8.565372 5.077945 47 H 2.689287 4.480343 4.393032 9.430394 5.579095 48 H 3.434349 5.703659 5.399136 10.233656 6.521280 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029669 9.069752 9.021348 7.911973 6.702066 27 C 8.692676 9.599131 9.350886 8.127883 7.044123 28 C 10.075429 10.982004 10.709316 9.464461 8.405329 29 C 10.838700 11.844924 11.698453 10.508232 9.367742 30 C 10.322954 11.429226 11.445688 10.350138 9.120501 31 C 8.969673 10.099877 10.177888 9.134792 7.873259 32 H 7.943718 8.392716 8.114918 7.343017 6.834430 33 H 9.099056 10.063896 10.120561 9.215938 8.157955 34 H 5.100231 5.994693 5.839507 4.721667 3.527324 35 H 6.800814 8.069978 8.397360 7.540806 6.166300 36 H 2.928258 4.248904 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243322 9.035121 8.655635 7.380564 6.398134 42 H 11.915969 12.911133 12.735727 11.524919 10.406442 43 H 11.054727 12.213201 12.312598 11.262878 10.000597 44 H 7.088364 8.245448 8.554775 7.776728 6.540896 45 H 5.419383 6.517948 6.812130 6.091195 4.901677 46 H 6.433014 7.420056 7.299398 6.144409 4.914540 47 H 6.774086 7.930518 8.086629 7.124358 5.812861 48 H 7.825884 8.928168 8.927567 7.816008 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615577 5.598580 6.415534 7.178356 7.192357 33 H 3.149591 3.674735 4.083358 4.072513 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053813 4.100736 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335301 9.139566 10.509385 11.159062 10.518856 38 H 10.049182 10.624141 12.009237 12.842792 12.380985 39 H 8.133335 8.164108 9.446241 10.582453 10.566441 40 H 5.880825 6.106252 7.444972 8.456425 8.301198 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051896 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651387 4.732263 5.437746 5.220764 47 H 4.003935 4.722986 5.634999 5.956011 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460273 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975156 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851142 8.754381 8.538574 5.212290 5.205248 37 H 9.142115 8.406964 9.278375 5.630293 6.814952 38 H 11.035553 9.153122 10.906494 7.019335 8.938880 39 H 9.428642 7.389023 9.489405 5.009771 8.078514 40 H 7.113405 6.462087 7.567489 2.739415 5.624330 41 H 3.368912 5.261420 4.239386 3.170841 4.520487 42 H 3.389608 7.958010 4.839478 6.929729 6.060680 43 H 2.135774 7.981634 4.095749 6.552526 4.572884 44 H 2.806998 5.154148 2.675757 3.642079 2.556319 45 H 4.104640 4.599779 3.785861 2.555355 3.025009 46 H 4.245927 7.406775 6.246581 2.638702 3.062198 47 H 4.424134 8.587780 6.821955 3.869897 2.512086 48 H 3.062220 7.870176 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305349 0.000000 38 H 4.707839 2.456567 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763604 4.300033 4.958091 2.472512 0.000000 41 H 8.202376 8.801062 10.081899 7.314862 5.415126 42 H 11.087600 12.242182 13.914311 11.557601 9.474958 43 H 9.723909 11.167459 13.133745 11.531378 9.223004 44 H 6.023374 7.103469 9.054757 8.290123 6.096455 45 H 4.826327 5.526157 7.338621 6.660482 4.587246 46 H 5.802894 6.868021 8.444694 6.372255 4.036942 47 H 5.371056 6.958151 8.858616 7.544366 5.157882 48 H 6.700403 8.105632 9.917239 8.081469 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194526 6.083156 1.772332 0.000000 46 H 3.490486 6.392854 6.056011 4.762064 4.404352 47 H 4.891465 6.869914 5.981671 4.903238 4.822849 48 H 3.550728 5.128709 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724267 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510205088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000007 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2766 2714. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000706 0.000000241 2 9 0.000000277 0.000001121 0.000000671 3 9 -0.000000399 0.000000449 -0.000000068 4 8 -0.000000180 -0.000000013 -0.000000084 5 7 0.000000627 -0.000000079 0.000000264 6 7 0.000000834 -0.000000658 0.000000401 7 7 0.000000842 -0.000000539 0.000000479 8 7 -0.000000268 0.000000112 -0.000000200 9 7 -0.000000418 -0.000002131 -0.000001130 10 6 0.000000887 -0.000000723 0.000000202 11 6 0.000001018 0.000000069 0.000000537 12 6 0.000000448 0.000000044 0.000000405 13 6 0.000000069 0.000000338 0.000000166 14 6 -0.000000177 0.000000635 0.000000228 15 6 -0.000000598 0.000000790 -0.000000079 16 6 -0.000000092 0.000000422 0.000000006 17 6 -0.000000066 0.000000272 0.000000061 18 6 -0.000000188 -0.000000198 -0.000000045 19 6 -0.000000577 -0.000001641 -0.000001154 20 6 -0.000000192 -0.000000505 -0.000000305 21 6 -0.000000050 -0.000000712 -0.000000304 22 6 0.000000046 -0.000001160 -0.000000610 23 6 -0.000000309 -0.000001368 -0.000000697 24 6 -0.000000499 -0.000001194 -0.000000634 25 6 -0.000000315 -0.000000805 -0.000000571 26 6 0.000000027 0.000000551 0.000000222 27 6 -0.000000178 0.000000416 0.000000017 28 6 -0.000000208 0.000000586 0.000000131 29 6 -0.000000080 0.000000970 0.000000357 30 6 0.000000125 0.000001139 0.000000512 31 6 0.000000201 0.000000933 0.000000477 32 1 0.000000955 -0.000001110 0.000000197 33 1 0.000000898 0.000000197 0.000000722 34 1 -0.000000202 -0.000000075 -0.000000196 35 1 -0.000000004 0.000000918 0.000000369 36 1 0.000000020 0.000000202 0.000000109 37 1 0.000000071 -0.000000492 -0.000000174 38 1 -0.000000027 -0.000001227 -0.000000564 39 1 -0.000000652 -0.000001356 -0.000000960 40 1 -0.000000536 -0.000000631 -0.000000605 41 1 -0.000000293 0.000000122 -0.000000154 42 1 -0.000000092 0.000001122 0.000000403 43 1 0.000000228 0.000001428 0.000000744 44 1 0.000000651 0.000000454 0.000000580 45 1 0.000000506 0.000000051 0.000000393 46 1 -0.000000766 0.000000550 -0.000000284 47 1 -0.000000750 0.000001022 -0.000000080 48 1 -0.000000637 0.000000998 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002131 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000056 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 22 36 DE= 3.64D-12 DEPred=-1.08D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00170 0.00271 0.00327 0.00439 0.00482 Eigenvalues --- 0.00808 0.00978 0.01175 0.01378 0.01632 Eigenvalues --- 0.01808 0.01908 0.02050 0.02077 0.02080 Eigenvalues --- 0.02138 0.02152 0.02181 0.02193 0.02194 Eigenvalues --- 0.02197 0.02211 0.02220 0.02230 0.02237 Eigenvalues --- 0.02245 0.02263 0.02269 0.02298 0.02422 Eigenvalues --- 0.02497 0.02515 0.03276 0.04644 0.04680 Eigenvalues --- 0.04995 0.05184 0.05479 0.05562 0.05595 Eigenvalues --- 0.05896 0.06004 0.06673 0.06922 0.07426 Eigenvalues --- 0.07618 0.08570 0.08595 0.09757 0.12703 Eigenvalues --- 0.15002 0.15607 0.15775 0.15884 0.15958 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16013 Eigenvalues --- 0.16030 0.16065 0.16162 0.16831 0.18544 Eigenvalues --- 0.18940 0.19582 0.20706 0.22038 0.22235 Eigenvalues --- 0.22709 0.22913 0.23290 0.23384 0.23959 Eigenvalues --- 0.24426 0.24680 0.24858 0.24923 0.25045 Eigenvalues --- 0.25104 0.25343 0.25806 0.26021 0.27269 Eigenvalues --- 0.27778 0.29451 0.29834 0.30867 0.31676 Eigenvalues --- 0.33016 0.34067 0.34458 0.34525 0.34569 Eigenvalues --- 0.34693 0.34776 0.34872 0.35330 0.35417 Eigenvalues --- 0.35433 0.35485 0.35486 0.35505 0.35568 Eigenvalues --- 0.35862 0.35949 0.36050 0.36553 0.37028 Eigenvalues --- 0.40320 0.40428 0.40958 0.41934 0.42443 Eigenvalues --- 0.43016 0.44333 0.45512 0.46060 0.46738 Eigenvalues --- 0.46957 0.46991 0.47556 0.47799 0.48103 Eigenvalues --- 0.48145 0.48834 0.49642 0.51812 0.52480 Eigenvalues --- 0.53259 0.54056 0.55125 0.56652 0.59654 Eigenvalues --- 0.62987 0.68346 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.03865547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69507622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23711 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 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0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.538353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976982 6.695888 2 9 0 -1.993772 10.815500 2.800083 3 9 0 2.388029 9.358664 -0.035162 4 8 0 1.080978 8.426209 4.480689 5 7 0 1.111570 11.204829 5.090101 6 7 0 2.123532 10.932272 5.938778 7 7 0 2.689330 12.625453 4.551735 8 7 0 -0.489878 7.380815 6.490543 9 7 0 3.765723 4.211842 11.969802 10 6 0 3.042706 11.808959 5.576644 11 6 0 1.465862 12.211303 4.272129 12 6 0 -0.110290 10.434042 5.116553 13 6 0 -0.055150 9.193705 4.184746 14 6 0 -1.353005 8.343186 4.379384 15 6 0 -1.366619 7.119349 3.456411 16 6 0 -1.476248 7.894441 5.808792 17 6 0 -2.183969 7.277440 8.050803 18 6 0 -0.864771 7.031661 7.769286 19 6 0 2.980445 4.691884 11.259659 20 6 0 0.122773 6.436817 8.679325 21 6 0 -0.115433 6.359825 10.059224 22 6 0 0.815445 5.786087 10.908561 23 6 0 2.015114 5.281584 10.386987 24 6 0 2.268577 5.359617 9.011261 25 6 0 1.327896 5.932723 8.170680 26 6 0 0.069559 9.646427 2.735330 27 6 0 1.185965 9.288728 1.978984 28 6 0 1.300816 9.718927 0.666424 29 6 0 0.337359 10.504865 0.054686 30 6 0 -0.781138 10.868665 0.796913 31 6 0 -0.894111 10.438525 2.108581 32 1 0 4.000707 11.864097 6.076374 33 1 0 0.809864 12.608193 3.509859 34 1 0 0.896693 7.978654 5.329823 35 1 0 -2.211438 8.977871 4.142837 36 1 0 -2.733950 7.070175 8.957633 37 1 0 -1.029298 6.766433 10.479677 38 1 0 0.623708 5.733516 11.974799 39 1 0 3.196871 4.968914 8.608370 40 1 0 1.518673 5.986780 7.104732 41 1 0 1.958588 8.674428 2.424227 42 1 0 0.461090 10.822334 -0.974528 43 1 0 -1.567671 11.481672 0.370855 44 1 0 -0.941780 11.084253 4.839892 45 1 0 -0.250783 10.109816 6.149150 46 1 0 -0.486034 6.498841 3.638405 47 1 0 -2.261350 6.517966 3.635955 48 1 0 -1.366045 7.427741 2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916991 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634090 4.241136 4.792782 0.000000 5 N 5.441680 3.878004 5.595175 2.844829 0.000000 6 N 5.932538 5.178536 6.183378 3.081120 1.348557 7 N 7.627021 5.317486 5.639354 4.497277 2.190282 8 N 2.553689 5.261013 7.401288 2.756801 4.375952 9 N 9.342715 12.683211 13.134191 9.003086 10.162514 10 C 7.212715 5.836297 6.158320 4.061095 2.081101 11 C 6.590309 4.010518 5.247922 3.810324 1.344467 12 C 4.083865 3.009825 5.825650 2.419677 1.444906 13 C 4.031199 2.881973 4.878929 1.402647 2.495100 14 C 2.845560 3.002851 5.874925 2.437504 3.842948 15 C 3.712542 3.805998 5.594908 2.957661 5.049902 16 C 1.734544 4.225251 7.157400 2.930194 4.262861 17 C 1.713002 6.334359 9.519321 4.972450 5.920364 18 C 2.540604 6.347052 8.769553 4.067626 5.338473 19 C 8.183045 11.567452 12.235308 7.969165 9.163765 20 C 3.979620 7.630080 9.466301 4.743878 6.049313 21 C 4.695146 8.722175 10.823908 6.068064 7.047821 22 C 6.069152 9.946563 11.619010 6.954013 7.956440 23 C 6.759136 10.210608 11.197447 6.756155 7.997388 24 C 6.292585 9.301238 9.891634 5.598256 7.133069 25 C 4.977816 7.982374 8.955266 4.460322 6.109980 26 C 5.261043 2.372395 3.624049 2.357579 3.009876 27 C 6.418427 3.621597 2.346622 2.648299 3.654589 28 C 7.588262 4.075449 1.343147 4.033369 4.670400 29 C 7.835690 3.614951 2.350978 4.946037 5.142447 30 C 6.922918 2.342220 3.607779 4.796172 4.703914 31 C 5.602596 1.352604 4.066224 3.684737 3.674159 32 H 8.000472 6.911398 6.799175 4.784361 3.123217 33 H 6.770872 3.402632 5.061345 4.301744 2.134858 34 H 4.095721 4.775151 5.736861 0.977392 3.242197 35 H 2.843756 2.286318 6.225414 3.355366 4.110844 36 H 2.447640 7.245050 10.599161 6.036185 6.844063 37 H 4.418992 8.735063 11.356039 6.572365 7.302753 38 H 6.765742 10.809865 12.668610 7.976301 8.807516 39 H 7.118183 9.739689 9.728041 5.785123 7.457435 40 H 4.922081 7.360965 7.943768 3.609431 5.608253 41 H 6.555174 4.510722 2.588666 2.249632 3.771903 42 H 8.869384 4.502675 2.595733 5.990414 6.111395 43 H 7.364783 2.554700 4.507724 5.765582 5.433807 44 H 4.146233 2.310787 6.150726 3.359430 2.072049 45 H 3.494590 3.840866 6.765594 2.718802 2.043684 46 H 4.204270 4.648613 5.471190 2.622920 5.177459 47 H 3.462129 4.386238 6.569885 3.940319 5.954646 48 H 4.608902 3.467653 4.877601 3.358652 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443782 6.432151 0.000000 9 N 9.177920 11.268327 7.627241 0.000000 10 C 1.320834 1.357194 5.737841 9.955472 0.000000 11 C 2.201402 1.321580 5.663911 11.337324 2.085684 12 C 2.431923 3.599885 3.369590 10.035252 3.470370 13 C 3.293312 4.409506 2.965175 10.001257 4.286449 14 C 4.606667 5.891348 2.475508 10.044094 5.724272 15 C 5.734255 6.925867 3.169069 10.357237 6.777166 16 C 4.712083 6.427651 1.304424 8.888073 5.983167 17 C 6.031004 8.037024 2.305437 7.755984 7.346717 18 C 5.243613 7.367142 1.377548 6.858366 6.549705 19 C 8.245514 10.393387 6.482126 1.162500 9.107870 20 C 5.632295 7.869144 2.461146 5.389697 6.856570 21 C 6.549680 8.800978 3.730699 4.829857 7.730487 22 C 7.272761 9.523529 4.875029 3.508365 8.346558 23 C 7.192259 9.404102 5.085669 2.591193 8.173247 24 C 6.365192 8.535619 4.248333 3.508817 7.347781 25 C 5.532622 7.729352 2.867774 4.830918 6.648288 26 C 4.016751 4.363156 4.421266 11.334541 4.646420 27 C 4.388648 4.473576 5.177137 11.499842 4.768879 28 C 5.472366 5.046930 6.526386 12.812888 5.613615 29 C 6.164060 5.500193 7.201685 13.904166 6.285824 30 C 5.905923 5.406398 6.683363 13.777542 6.192880 31 C 4.901058 4.857232 5.358600 12.559034 5.422553 32 H 2.100242 2.150325 6.358986 9.661507 1.081913 33 H 3.230183 2.148998 6.156239 12.280327 3.145784 34 H 3.255736 5.041003 1.904537 8.155337 4.397446 35 H 5.083016 6.122873 3.320555 10.940881 6.138151 36 H 6.901044 8.926646 3.349461 7.712910 8.201032 37 H 6.922016 9.126708 4.072055 5.633705 8.126993 38 H 8.106175 10.337672 5.833586 3.491100 9.148713 39 H 6.621209 8.679659 4.888207 3.492273 7.483405 40 H 5.116951 7.208342 2.520880 5.645224 6.209307 41 H 4.180566 4.546523 4.919690 10.691043 4.575842 42 H 7.111231 6.225422 8.275003 14.905532 7.110276 43 H 6.702879 6.075364 7.445082 14.691191 6.961532 44 H 3.259875 3.955160 4.079745 10.964773 4.116325 45 H 2.521519 4.186218 2.760645 9.208605 3.749923 46 H 5.635322 6.960782 2.985395 9.629121 6.663792 47 H 6.634476 7.915130 3.468615 10.540247 7.739114 48 H 6.076568 6.932352 4.175684 11.318281 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380386 1.552334 0.000000 14 C 4.787467 2.541542 1.563871 0.000000 15 C 5.883565 3.914285 2.559956 1.532919 0.000000 16 C 5.445423 2.965570 2.518954 1.503253 2.479211 17 C 7.207124 4.782688 4.811480 3.912241 4.669207 18 C 6.670131 4.379776 4.263667 3.667412 4.342860 19 C 10.375991 8.958950 8.918275 8.913416 9.256362 20 C 7.387283 5.359616 5.275731 4.929671 5.473844 21 C 8.380379 6.405410 6.522577 6.142141 6.763097 22 C 9.260058 7.483839 7.588115 7.339693 7.878676 23 C 9.258195 7.670896 7.619612 7.537170 7.927571 24 C 8.369548 6.824775 6.587503 6.593317 6.867872 25 C 7.391772 5.626539 5.332400 5.231776 5.558131 26 C 3.300000 2.514539 1.523586 2.534766 2.994777 27 C 3.725358 3.582786 2.532741 3.619715 3.661240 28 C 4.386374 4.722950 3.806979 4.766707 4.653713 29 C 4.687459 5.082116 4.350931 5.121836 5.092838 30 C 4.350725 4.392973 3.848370 4.420313 4.633906 31 C 3.659666 3.108422 2.562010 3.123712 3.613425 32 H 3.130702 4.457198 5.211452 6.628636 7.627911 33 H 1.081161 2.855710 3.586425 4.860489 5.904857 34 H 4.399771 2.662411 1.921862 2.469283 3.061153 35 H 4.898401 2.735577 2.167469 1.093475 2.153835 36 H 8.125489 5.740478 5.870758 4.948528 5.668815 37 H 8.625896 6.561939 6.816655 6.309082 7.040214 38 H 10.099608 8.346810 8.550947 8.270919 8.856911 39 H 8.616936 7.279954 6.927695 7.069046 7.210582 40 H 6.838940 5.136586 4.613849 4.607245 4.787261 41 H 4.020821 3.824280 2.724741 3.859923 3.813224 42 H 5.519620 6.130131 5.434799 6.172640 6.056883 43 H 4.995460 5.073769 4.697688 5.095535 5.347050 44 H 2.718333 1.091187 2.188493 2.809737 4.220778 45 H 3.299443 1.091384 2.176331 2.732754 4.175982 46 H 6.069903 4.220416 2.783243 2.168478 1.092511 47 H 6.834538 4.706897 3.511135 2.170070 1.092905 48 H 5.863175 4.236810 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607044 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501337 3.715849 1.402424 22 C 5.975337 4.403113 3.772218 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762423 2.485270 3.716503 1.401838 26 C 3.860717 6.240572 5.748973 10.280318 6.755406 27 C 4.868145 7.229710 6.544270 10.511044 7.359235 28 C 6.122481 8.522537 7.896950 11.845207 8.738799 29 C 6.573676 8.983944 8.545369 12.896824 9.538316 30 C 5.869251 8.214848 7.958868 12.718929 9.087945 31 C 4.528002 6.853188 6.606903 11.479473 7.760309 32 H 6.769549 7.948963 7.063375 8.907750 7.160244 33 H 5.721088 7.615781 7.214210 11.288877 8.079687 34 H 2.422261 4.169641 3.154446 7.092801 3.767675 35 H 2.118899 4.261973 4.330402 9.796657 5.699581 36 H 3.489474 1.080638 2.215283 6.603780 2.939297 37 H 4.825903 2.737486 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674067 3.406716 39 H 6.183396 5.881633 4.632054 2.674494 3.407323 40 H 3.779971 4.033660 2.685929 4.590964 2.151839 41 H 4.884849 7.125356 6.264160 9.745240 6.892269 42 H 7.638014 10.050831 9.621923 13.914197 10.608680 43 H 6.515193 8.777071 8.662185 13.614427 9.866045 44 H 3.376288 5.132719 5.001078 9.872165 6.121534 45 H 2.554504 3.921204 3.532260 8.118628 4.475741 46 H 2.763838 4.791498 4.182286 8.565342 5.077929 47 H 2.689292 4.480364 4.393033 9.430368 5.579086 48 H 3.434350 5.703670 5.399133 10.233633 6.521269 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069745 9.021358 7.911999 6.702092 27 C 8.692663 9.599121 9.350893 8.127908 7.044147 28 C 10.075416 10.981994 10.709322 9.464483 8.405351 29 C 10.838688 11.844917 11.698461 10.508255 9.367764 30 C 10.322945 11.429221 11.445698 10.350163 9.120524 31 C 8.969663 10.099872 10.177900 9.134818 7.873284 32 H 7.943722 8.392743 8.115013 7.343167 6.834561 33 H 9.099036 10.063893 10.120608 9.216025 8.158032 34 H 5.100219 5.994687 5.839517 4.721696 3.527355 35 H 6.800811 8.069977 8.397362 7.540812 6.166306 36 H 2.928264 4.248907 5.272165 5.287170 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243308 9.035110 8.655641 7.380588 6.398158 42 H 11.915958 12.911125 12.735734 11.524941 10.406462 43 H 11.054719 12.213197 12.312609 11.262903 10.000620 44 H 7.088335 8.245432 8.554791 7.776771 6.540935 45 H 5.419357 6.517934 6.812149 6.091243 4.901725 46 H 6.433007 7.420043 7.299371 6.144371 4.914503 47 H 6.774094 7.930517 8.086607 7.124319 5.812823 48 H 7.825880 8.928159 8.927547 7.815980 6.534515 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615564 5.598562 6.415506 7.178326 7.192331 33 H 3.149604 3.674761 4.083382 4.072527 3.594067 34 H 3.193276 3.609445 4.993912 5.875515 5.631567 35 H 2.762425 4.039955 4.997054 5.053817 4.100739 36 H 7.294778 8.305977 9.593715 10.024595 9.210827 37 H 8.335273 9.139537 10.509357 11.159036 10.518831 38 H 10.049166 10.624122 12.009218 12.842775 12.380972 39 H 8.133376 8.164147 9.446277 10.582490 10.566479 40 H 5.880869 6.106295 7.445010 8.456462 8.301235 41 H 2.147091 1.082845 2.147909 3.404939 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742140 3.991991 4.930637 4.986991 4.051908 45 H 3.459988 4.486503 5.711439 6.135509 5.431718 46 H 3.321374 3.651401 4.732278 5.437761 5.220778 47 H 4.003939 4.722992 5.635006 5.956017 5.401830 48 H 2.662821 3.187500 3.923655 4.231875 3.844209 31 32 33 34 35 31 C 0.000000 32 H 6.460254 0.000000 33 H 3.094280 4.161989 0.000000 34 H 4.431066 5.028808 4.975182 0.000000 35 H 2.829675 7.117557 4.765308 3.473881 0.000000 36 H 7.851134 8.754368 8.538530 5.212284 5.205246 37 H 9.142089 8.406914 9.278310 5.630268 6.814944 38 H 11.035540 9.153118 10.906468 7.019321 8.938877 39 H 9.428682 7.389229 9.489531 5.009813 8.078523 40 H 7.113444 6.462264 7.567603 2.739475 5.624338 41 H 3.368912 5.261408 4.239418 3.170838 4.520489 42 H 3.389608 7.957976 4.839490 6.929726 6.060683 43 H 2.135774 7.981606 4.095738 6.552525 4.572888 44 H 2.807008 5.154146 2.675749 3.642081 2.556318 45 H 4.104646 4.599779 3.785857 2.555356 3.025022 46 H 4.245939 7.406788 6.246603 2.638688 3.062199 47 H 4.424138 8.587789 6.821958 3.869887 2.512081 48 H 3.062229 7.870173 5.725868 3.736314 2.475269 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301739 4.959169 4.305650 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202374 8.801033 10.081879 7.314903 5.415173 42 H 11.087597 12.242157 13.914294 11.557636 9.474993 43 H 9.723902 11.167435 13.133734 11.531415 9.223039 44 H 6.023329 7.103408 9.054725 8.290188 6.096520 45 H 4.826294 5.526098 7.338591 6.660552 4.587323 46 H 5.802907 6.868023 8.444685 6.372207 4.036889 47 H 5.371084 6.958176 8.858625 7.544312 5.157823 48 H 6.700417 8.105635 9.917234 8.081433 5.697057 41 42 43 44 45 41 H 0.000000 42 H 4.290400 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478261 5.986996 4.530118 0.000000 45 H 4.562533 7.194528 6.083163 1.772332 0.000000 46 H 3.490499 6.392870 6.056024 4.762066 4.404352 47 H 4.891471 6.869921 5.981676 4.903234 4.822853 48 H 3.550729 5.128719 4.541511 4.411775 4.736338 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303026 0.0724263 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9501588404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000004 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3248 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2121 319. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 0.000000461 0.000000538 2 9 0.000000547 0.000000972 0.000000763 3 9 -0.000000337 0.000000393 -0.000000149 4 8 0.000000101 -0.000000224 -0.000000363 5 7 0.000000267 -0.000000205 0.000000867 6 7 0.000000840 -0.000000531 -0.000000020 7 7 0.000001229 -0.000000442 0.000000443 8 7 0.000000147 -0.000000152 -0.000000145 9 7 -0.000000575 -0.000002029 -0.000001299 10 6 0.000000822 -0.000000711 0.000000376 11 6 0.000000782 -0.000000435 0.000000516 12 6 0.000000847 0.000000191 0.000000029 13 6 0.000000249 0.000000623 0.000000398 14 6 -0.000000056 0.000000331 0.000000085 15 6 -0.000000721 0.000001030 0.000000079 16 6 -0.000000724 0.000000546 0.000000187 17 6 -0.000000187 0.000000369 -0.000000173 18 6 -0.000000162 -0.000000024 0.000000072 19 6 -0.000000138 -0.000001856 -0.000000747 20 6 -0.000000173 -0.000000466 -0.000000588 21 6 -0.000000111 -0.000000695 -0.000000370 22 6 -0.000000282 -0.000001059 -0.000000593 23 6 -0.000000289 -0.000001392 -0.000000702 24 6 -0.000000596 -0.000001025 -0.000000979 25 6 -0.000000420 -0.000000722 -0.000000580 26 6 -0.000000081 0.000000601 0.000000115 27 6 -0.000000041 0.000000276 0.000000039 28 6 -0.000000403 0.000000723 0.000000038 29 6 0.000000154 0.000000949 0.000000259 30 6 0.000000140 0.000001067 0.000000767 31 6 -0.000000269 0.000001027 0.000000438 32 1 0.000000996 -0.000001088 0.000000190 33 1 0.000000911 0.000000366 0.000000627 34 1 -0.000000204 -0.000000186 0.000000167 35 1 -0.000000049 0.000001167 0.000000278 36 1 -0.000000059 0.000000154 0.000000056 37 1 0.000000075 -0.000000589 -0.000000121 38 1 -0.000000071 -0.000001271 -0.000000483 39 1 -0.000000550 -0.000001338 -0.000000974 40 1 -0.000000431 -0.000000647 -0.000000570 41 1 -0.000000389 0.000000146 -0.000000100 42 1 -0.000000091 0.000001111 0.000000412 43 1 0.000000213 0.000001433 0.000000748 44 1 0.000000448 0.000000517 0.000000562 45 1 0.000000408 0.000000016 0.000000301 46 1 -0.000000667 0.000000589 -0.000000244 47 1 -0.000000712 0.000001024 -0.000000080 48 1 -0.000000621 0.000001006 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000109 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 22 37 DE= 3.87D-11 DEPred=-2.54D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00276 0.00318 0.00416 0.00568 Eigenvalues --- 0.00792 0.00955 0.01141 0.01399 0.01629 Eigenvalues --- 0.01810 0.01906 0.02043 0.02073 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02192 0.02193 Eigenvalues --- 0.02199 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02245 0.02261 0.02270 0.02297 0.02417 Eigenvalues --- 0.02497 0.02522 0.03273 0.04632 0.04684 Eigenvalues --- 0.04897 0.05185 0.05488 0.05563 0.05588 Eigenvalues --- 0.05818 0.06010 0.06675 0.06935 0.07376 Eigenvalues --- 0.07530 0.08579 0.08597 0.09733 0.12715 Eigenvalues --- 0.15085 0.15607 0.15758 0.15844 0.15956 Eigenvalues --- 0.15999 0.16001 0.16003 0.16010 0.16014 Eigenvalues --- 0.16029 0.16066 0.16189 0.16812 0.18258 Eigenvalues --- 0.18895 0.19566 0.20925 0.22011 0.22069 Eigenvalues --- 0.22410 0.22923 0.23320 0.23400 0.23966 Eigenvalues --- 0.24401 0.24706 0.24825 0.24914 0.25054 Eigenvalues --- 0.25100 0.25305 0.25811 0.25908 0.27355 Eigenvalues --- 0.27770 0.29464 0.29881 0.30886 0.31600 Eigenvalues --- 0.32980 0.34119 0.34455 0.34522 0.34569 Eigenvalues --- 0.34661 0.34774 0.34865 0.35327 0.35419 Eigenvalues --- 0.35433 0.35485 0.35489 0.35500 0.35592 Eigenvalues --- 0.35876 0.35967 0.36037 0.36537 0.37095 Eigenvalues --- 0.40248 0.40435 0.41058 0.41981 0.42430 Eigenvalues --- 0.42998 0.44252 0.45514 0.45851 0.46688 Eigenvalues --- 0.46916 0.46966 0.47568 0.47808 0.48097 Eigenvalues --- 0.48159 0.48832 0.49534 0.51532 0.52329 Eigenvalues --- 0.53491 0.54032 0.55228 0.56639 0.59714 Eigenvalues --- 0.63128 0.68298 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.48228216D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76483453D-03 Quartic linear search produced a step of -0.79739. Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 -0.00000 0.00000 -0.00000 3.27781 R2 3.23711 -0.00000 -0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 -0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 -0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 -0.00000 0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 -0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 -0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93349 -0.00000 -0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 -0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R27 2.06529 -0.00000 -0.00000 0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 -0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R34 2.64909 -0.00000 -0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05038 0.00000 -0.00000 0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R40 2.61842 -0.00000 -0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R43 2.63640 0.00000 -0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 -0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 -0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 -0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 -0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 0.00000 1.78802 A7 1.78471 -0.00000 -0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 -0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 -0.00000 0.00000 0.00000 1.96623 A16 1.89849 0.00000 0.00000 -0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 -0.00000 0.00000 0.00000 1.91254 A20 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 -0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 -0.00000 0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 -0.00000 0.00000 -0.00000 1.94618 A28 1.92702 0.00000 0.00000 -0.00000 0.00000 1.92702 A29 1.88485 -0.00000 -0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 -0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 -0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 -0.00000 0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 -0.00000 0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 0.00000 2.24925 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 -0.00000 0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 -0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 -0.00000 0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A53 2.07584 -0.00000 -0.00000 0.00000 -0.00000 2.07584 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A59 2.09443 -0.00000 -0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 -0.00000 -0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 -0.00000 0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A67 2.14027 -0.00000 -0.00000 0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 -0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 0.00000 2.10114 A77 2.11978 0.00000 -0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 -0.00000 0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 -0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11755 -0.00000 -0.00001 0.00000 -0.00000 3.11755 D3 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 0.00000 -0.00000 0.00000 -0.00000 -3.11313 D5 1.28129 -0.00000 -0.00001 -0.00001 -0.00002 1.28127 D6 -0.82322 -0.00000 -0.00001 -0.00000 -0.00002 -0.82323 D7 -2.92261 0.00000 -0.00001 -0.00000 -0.00001 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11134 -0.00000 -0.00001 -0.00000 -0.00001 3.11133 D10 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 -0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00001 0.00000 0.00001 -3.10866 D13 0.04388 0.00000 0.00001 0.00000 0.00001 0.04389 D14 -1.55960 0.00000 -0.00000 0.00000 -0.00000 -1.55960 D15 2.57805 0.00000 -0.00000 0.00000 -0.00000 2.57804 D16 0.53801 0.00000 -0.00000 0.00000 -0.00000 0.53801 D17 1.54226 -0.00000 -0.00001 -0.00000 -0.00001 1.54225 D18 -0.60328 -0.00000 -0.00001 0.00000 -0.00001 -0.60329 D19 -2.64332 -0.00000 -0.00001 0.00000 -0.00001 -2.64333 D20 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 -0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 -0.00000 0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 -0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 -0.00000 0.00000 -0.00000 -0.00821 D27 -3.12469 0.00000 0.00001 -0.00000 0.00000 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D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 -0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 -0.00000 0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 -0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 -0.00000 0.00000 0.00000 0.00077 D121 3.13824 -0.00000 0.00000 -0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.489023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976947 6.695876 2 9 0 -1.993772 10.815509 2.800091 3 9 0 2.388011 9.358658 -0.035173 4 8 0 1.080970 8.426197 4.480681 5 7 0 1.111585 11.204809 5.090112 6 7 0 2.123536 10.932238 5.938799 7 7 0 2.689375 12.625401 4.551751 8 7 0 -0.489882 7.380825 6.490542 9 7 0 3.765746 4.211903 11.969810 10 6 0 3.042729 11.808907 5.576667 11 6 0 1.465903 12.211270 4.272136 12 6 0 -0.110285 10.434039 5.116552 13 6 0 -0.055153 9.193702 4.184743 14 6 0 -1.353014 8.343193 4.379383 15 6 0 -1.366642 7.119361 3.456402 16 6 0 -1.476257 7.894439 5.808789 17 6 0 -2.183982 7.277410 8.050790 18 6 0 -0.864778 7.031655 7.769281 19 6 0 2.980462 4.691934 11.259665 20 6 0 0.122772 6.436823 8.679321 21 6 0 -0.115453 6.359796 10.059216 22 6 0 0.815431 5.786072 10.908556 23 6 0 2.015125 5.281618 10.386990 24 6 0 2.268605 5.359685 9.011269 25 6 0 1.327918 5.932777 8.170684 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185954 9.288724 1.978978 28 6 0 1.300803 9.718925 0.666418 29 6 0 0.337348 10.504870 0.054685 30 6 0 -0.781145 10.868673 0.796918 31 6 0 -0.894116 10.438531 2.108584 32 1 0 4.000726 11.864031 6.076405 33 1 0 0.809919 12.608168 3.509859 34 1 0 0.896688 7.978654 5.329822 35 1 0 -2.211443 8.977888 4.142843 36 1 0 -2.733966 7.070129 8.957615 37 1 0 -1.029337 6.766365 10.479664 38 1 0 0.623679 5.733474 11.974790 39 1 0 3.196917 4.969020 8.608385 40 1 0 1.518710 5.986859 7.104741 41 1 0 1.958576 8.674418 2.424217 42 1 0 0.461077 10.822340 -0.974528 43 1 0 -1.567676 11.481686 0.370863 44 1 0 -0.941764 11.084260 4.839884 45 1 0 -0.250792 10.109813 6.149147 46 1 0 -0.486056 6.498851 3.638384 47 1 0 -2.261372 6.517979 3.635953 48 1 0 -1.366078 7.427759 2.408079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710091 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441705 3.878014 5.595185 2.844824 0.000000 6 N 5.932551 5.178546 6.183401 3.081119 1.348558 7 N 7.627048 5.317508 5.639353 4.497258 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375930 9 N 9.342716 12.683194 13.134187 9.003075 10.162457 10 C 7.212733 5.836313 6.158339 4.061084 2.081102 11 C 6.590342 4.010538 5.247914 3.810307 1.344467 12 C 4.083894 3.009822 5.825650 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495100 14 C 2.845560 3.002846 5.874925 2.437505 3.842946 15 C 3.712525 3.805988 5.594906 2.957663 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262859 17 C 1.713002 6.334364 9.519323 4.972455 5.920375 18 C 2.540604 6.347049 8.769555 4.067626 5.338462 19 C 8.183045 11.567436 12.235305 7.969155 9.163712 20 C 3.979620 7.630072 9.466300 4.743874 6.049286 21 C 4.695144 8.722176 10.823917 6.068072 7.047819 22 C 6.069151 9.946560 11.619018 6.954017 7.956425 23 C 6.759136 10.210594 11.197445 6.756146 7.997342 24 C 6.292586 9.301215 9.891621 5.598232 7.132996 25 C 4.977817 7.982354 8.955253 4.460298 6.109913 26 C 5.261052 2.372395 3.624050 2.357579 3.009884 27 C 6.418433 3.621597 2.346622 2.648300 3.654596 28 C 7.588266 4.075449 1.343147 4.033370 4.670410 29 C 7.835695 3.614952 2.350978 4.946038 5.142460 30 C 6.922925 2.342220 3.607779 4.796172 4.703928 31 C 5.602606 1.352604 4.066225 3.684738 3.674171 32 H 8.000484 6.911414 6.799201 4.784351 3.123217 33 H 6.770913 3.402658 5.061319 4.301726 2.134859 34 H 4.095728 4.775149 5.736866 0.977393 3.242178 35 H 2.843761 2.286311 6.225414 3.355366 4.110841 36 H 2.447638 7.245058 10.599163 6.036191 6.844079 37 H 4.418990 8.735075 11.356058 6.572385 7.302780 38 H 6.765739 10.809867 12.668624 7.976311 8.807516 39 H 7.118185 9.739659 9.728018 5.785088 7.457340 40 H 4.922085 7.360938 7.943745 3.609388 5.608162 41 H 6.555178 4.510721 2.588667 2.249633 3.771905 42 H 8.869388 4.502675 2.595733 5.990415 6.111408 43 H 7.364790 2.554701 4.507724 5.765582 5.433821 44 H 4.146278 2.310780 6.150715 3.359431 2.072049 45 H 3.494613 3.840854 6.765599 2.718811 2.043684 46 H 4.204257 4.648600 5.471177 2.622918 5.177452 47 H 3.462099 4.386233 6.569885 3.940319 5.954645 48 H 4.608884 3.467639 4.877606 3.358661 5.253401 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443750 6.432121 0.000000 9 N 9.177846 11.268235 7.627241 0.000000 10 C 1.320834 1.357194 5.737806 9.955375 0.000000 11 C 2.201402 1.321580 5.663888 11.337255 2.085684 12 C 2.431923 3.599884 3.369579 10.035225 3.470369 13 C 3.293312 4.409500 2.965169 10.001243 4.286446 14 C 4.606662 5.891344 2.475509 10.044095 5.724266 15 C 5.734254 6.925860 3.169081 10.357260 6.777161 16 C 4.712073 6.427646 1.304424 8.888073 5.983157 17 C 6.031002 8.037033 2.305437 7.755985 7.346717 18 C 5.243590 7.367123 1.377548 6.858367 6.549680 19 C 8.245443 10.393303 6.482126 1.162500 9.107780 20 C 5.632253 7.869104 2.461145 5.389698 6.856522 21 C 6.549666 8.800968 3.730700 4.829857 7.730469 22 C 7.272733 9.523501 4.875030 3.508366 8.346522 23 C 7.192195 9.404030 5.085669 2.591193 8.173168 24 C 6.365098 8.535513 4.248331 3.508817 7.347668 25 C 5.532534 7.729260 2.867772 4.830918 6.648188 26 C 4.016763 4.363159 4.421262 11.334529 4.646430 27 C 4.388666 4.473573 5.177135 11.499833 4.768889 28 C 5.472387 5.046935 6.526385 12.812880 5.613634 29 C 6.164083 5.500208 7.201683 13.904156 6.285848 30 C 5.905942 5.406420 6.683359 13.777530 6.192903 31 C 4.901073 4.857249 5.358594 12.559020 5.422571 32 H 2.100242 2.150325 6.358948 9.661392 1.081913 33 H 3.230183 2.148998 6.156223 12.280267 3.145784 34 H 3.255713 5.040970 1.904534 8.155326 4.397415 35 H 5.083009 6.122873 3.320553 10.940877 6.138146 36 H 6.901048 8.926663 3.349461 7.712913 8.201038 37 H 6.922035 9.126735 4.072059 5.633705 8.127012 38 H 8.106165 10.337663 5.833588 3.491101 9.148697 39 H 6.621088 8.679519 4.888205 3.492273 7.483257 40 H 5.116836 7.208222 2.520878 5.645222 6.209178 41 H 4.180580 4.546508 4.919688 10.691036 4.575844 42 H 7.111255 6.225440 8.275001 14.905523 7.110303 43 H 6.702899 6.075392 7.445077 14.691177 6.961559 44 H 3.259875 3.955162 4.079743 10.964752 4.116326 45 H 2.521520 4.186221 2.760632 9.208585 3.749924 46 H 5.635317 6.960763 2.985414 9.629154 6.663779 47 H 6.634471 7.915124 3.468625 10.540271 7.739107 48 H 6.076575 6.932353 4.175696 11.318306 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559956 1.532919 0.000000 16 C 5.445423 2.965575 2.518957 1.503253 2.479210 17 C 7.207140 4.782706 4.811487 3.912241 4.669199 18 C 6.670121 4.379777 4.263667 3.667413 4.342866 19 C 10.375928 8.958925 8.918262 8.913417 9.256383 20 C 7.387255 5.359606 5.275725 4.929672 5.473855 21 C 8.380378 6.405420 6.522583 6.142143 6.763103 22 C 9.260041 7.483840 7.588117 7.339695 7.878686 23 C 9.258141 7.670875 7.619601 7.537171 7.927590 24 C 8.369465 6.824735 6.587480 6.593316 6.867898 25 C 7.391698 5.626501 5.332377 5.231775 5.558155 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725349 3.582786 2.532741 3.619715 3.661238 28 C 4.386371 4.722949 3.806979 4.766707 4.653709 29 C 4.687466 5.082115 4.350931 5.121834 5.092831 30 C 4.350739 4.392971 3.848370 4.420310 4.633897 31 C 3.659679 3.108421 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211449 6.628629 7.627906 33 H 1.081161 2.855710 3.586418 4.860491 5.904852 34 H 4.399744 2.662403 1.921861 2.469288 3.061168 35 H 4.898403 2.735570 2.167467 1.093475 2.153836 36 H 8.125512 5.740502 5.870767 4.948528 5.668804 37 H 8.625927 6.561971 6.816673 6.309087 7.040212 38 H 10.099607 8.346822 8.550954 8.270922 8.856917 39 H 8.616824 7.279898 6.927663 7.069043 7.210614 40 H 6.838841 5.136529 4.613814 4.607243 4.787295 41 H 4.020802 3.824279 2.724741 3.859924 3.813225 42 H 5.519628 6.130130 5.434799 6.172638 6.056877 43 H 4.995480 5.073767 4.697688 5.095532 5.347040 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732747 4.175978 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834535 4.706896 3.511135 2.170071 1.092905 48 H 5.863174 4.236810 2.827298 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715849 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942238 3.762460 2.451105 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860719 6.240577 5.748973 10.280307 6.755401 27 C 4.868146 7.229714 6.544271 10.511037 7.359232 28 C 6.122482 8.522539 7.896950 11.845201 8.738797 29 C 6.573676 8.983947 8.545369 12.896816 9.538312 30 C 5.869250 8.214852 7.958866 12.718918 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769536 7.948956 7.063344 8.907643 7.160188 33 H 5.721094 7.615805 7.214208 11.288823 8.079667 34 H 2.422265 4.169645 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603782 2.939299 37 H 4.825906 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407322 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884851 7.125359 6.264161 9.745234 6.892267 42 H 7.638014 10.050833 9.621922 13.914190 10.608677 43 H 6.515192 8.777075 8.662184 13.614415 9.866039 44 H 3.376302 5.132751 5.001090 9.872147 6.121535 45 H 2.554503 3.921221 3.532261 8.118609 4.475733 46 H 2.763841 4.791496 4.182298 8.565373 5.077949 47 H 2.689287 4.480347 4.393033 9.430390 5.579094 48 H 3.434350 5.703662 5.399138 10.233657 6.521282 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029664 9.069748 9.021349 7.911980 6.702073 27 C 8.692671 9.599126 9.350887 8.127890 7.044130 28 C 10.075424 10.981999 10.709317 9.464468 8.405336 29 C 10.838695 11.844920 11.698454 10.508239 9.367748 30 C 10.322949 11.429222 11.445689 10.350145 9.120507 31 C 8.969667 10.099872 10.177889 9.134798 7.873266 32 H 7.943696 8.392698 8.114919 7.343037 6.834448 33 H 9.099041 10.063883 10.120563 9.215953 8.157969 34 H 5.100225 5.994688 5.839508 4.721674 3.527332 35 H 6.800812 8.069976 8.397360 7.540808 6.166302 36 H 2.928260 4.248905 5.272168 5.287174 4.290889 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243317 9.035116 8.655636 7.380571 6.398141 42 H 11.915964 12.911129 12.735728 11.524926 10.406448 43 H 11.054722 12.213197 12.312599 11.262884 10.000603 44 H 7.088354 8.245441 8.554778 7.776740 6.540907 45 H 5.419370 6.517939 6.812133 6.091208 4.901690 46 H 6.433021 7.420062 7.299400 6.144408 4.914538 47 H 6.774090 7.930521 8.086626 7.124350 5.812853 48 H 7.825887 8.928171 8.927569 7.816008 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615576 5.598577 6.415530 7.178355 7.192358 33 H 3.149596 3.674740 4.083363 4.072520 3.594075 34 H 3.193277 3.609448 4.993916 5.875517 5.631568 35 H 2.762424 4.039955 4.997053 5.053815 4.100736 36 H 7.294785 8.305981 9.593718 10.024599 9.210832 37 H 8.335290 9.139556 10.509375 11.159052 10.518845 38 H 10.049175 10.624134 12.009229 12.842784 12.380978 39 H 8.133347 8.164120 9.446252 10.582464 10.566452 40 H 5.880839 6.106266 7.444985 8.456437 8.301209 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742132 3.991982 4.930626 4.986979 4.051895 45 H 3.459987 4.486507 5.711441 6.135507 5.431713 46 H 3.321361 3.651388 4.732264 5.437746 5.220762 47 H 4.003938 4.722992 5.635005 5.956016 5.401827 48 H 2.662820 3.187505 3.923656 4.231871 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094290 4.161989 0.000000 34 H 4.431066 5.028777 4.975158 0.000000 35 H 2.829671 7.117551 4.765315 3.473883 0.000000 36 H 7.851140 8.754368 8.538562 5.212288 5.205248 37 H 9.142104 8.406927 9.278347 5.630283 6.814947 38 H 11.035546 9.153094 10.906474 7.019328 8.938877 39 H 9.428654 7.389060 9.489432 5.009783 8.078517 40 H 7.113417 6.462123 7.567516 2.739434 5.624334 41 H 3.368912 5.261415 4.239389 3.170841 4.520489 42 H 3.389608 7.958009 4.839484 6.929729 6.060681 43 H 2.135774 7.981635 4.095756 6.552526 4.572884 44 H 2.806998 5.154147 2.675753 3.642078 2.556317 45 H 4.104640 4.599781 3.785859 2.555355 3.025006 46 H 4.245925 7.406775 6.246585 2.638704 3.062198 47 H 4.424135 8.587780 6.821960 3.869898 2.512087 48 H 3.062220 7.870179 5.725864 3.736333 2.475267 36 37 38 39 40 36 H 0.000000 37 H 2.305356 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763599 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801052 10.081892 7.314875 5.415142 42 H 11.087600 12.242173 13.914303 11.557612 9.474970 43 H 9.723907 11.167449 13.133738 11.531389 9.223015 44 H 6.023366 7.103450 9.054745 8.290141 6.096475 45 H 4.826316 5.526134 7.338607 6.660503 4.587270 46 H 5.802902 6.868029 8.444701 6.372251 4.036936 47 H 5.371062 6.958160 8.858621 7.544354 5.157868 48 H 6.700406 8.105635 9.917242 8.081468 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478254 5.986983 4.530106 0.000000 45 H 4.562539 7.194526 6.083156 1.772332 0.000000 46 H 3.490490 6.392854 6.056008 4.762063 4.404353 47 H 4.891471 6.869919 5.981673 4.903238 4.822846 48 H 3.550739 5.128714 4.541498 4.411771 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510091279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-111870.chk" B after Tr= 0.000007 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000008 -0.000013 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000689 0.000000304 2 9 0.000000370 0.000001106 0.000000666 3 9 -0.000000398 0.000000419 -0.000000072 4 8 -0.000000148 0.000000000 -0.000000069 5 7 0.000000603 -0.000000332 0.000000404 6 7 0.000000668 -0.000000555 0.000000197 7 7 0.000001135 -0.000000552 0.000000603 8 7 -0.000000092 -0.000000021 -0.000000107 9 7 -0.000000512 -0.000002050 -0.000001217 10 6 0.000000919 -0.000000599 0.000000156 11 6 0.000000921 -0.000000044 0.000000579 12 6 0.000000456 0.000000275 0.000000412 13 6 0.000000058 0.000000325 0.000000209 14 6 -0.000000178 0.000000668 0.000000164 15 6 -0.000000566 0.000000845 -0.000000064 16 6 -0.000000237 0.000000507 0.000000096 17 6 -0.000000045 0.000000143 0.000000003 18 6 -0.000000227 -0.000000040 -0.000000050 19 6 -0.000000041 -0.000001981 -0.000000669 20 6 -0.000000205 -0.000000543 -0.000000373 21 6 -0.000000084 -0.000000655 -0.000000371 22 6 -0.000000368 -0.000001038 -0.000000476 23 6 -0.000000433 -0.000001267 -0.000000883 24 6 -0.000000420 -0.000001123 -0.000001005 25 6 -0.000000476 -0.000000768 -0.000000601 26 6 -0.000000004 0.000000556 0.000000250 27 6 -0.000000136 0.000000376 0.000000015 28 6 -0.000000202 0.000000609 0.000000078 29 6 -0.000000061 0.000000963 0.000000363 30 6 0.000000134 0.000001148 0.000000528 31 6 0.000000048 0.000000971 0.000000497 32 1 0.000000950 -0.000001122 0.000000189 33 1 0.000000847 0.000000219 0.000000628 34 1 -0.000000157 -0.000000182 -0.000000187 35 1 -0.000000062 0.000000883 0.000000337 36 1 0.000000004 0.000000197 0.000000040 37 1 0.000000097 -0.000000556 -0.000000165 38 1 -0.000000023 -0.000001275 -0.000000497 39 1 -0.000000563 -0.000001338 -0.000000948 40 1 -0.000000484 -0.000000586 -0.000000576 41 1 -0.000000303 0.000000090 -0.000000153 42 1 -0.000000097 0.000001120 0.000000401 43 1 0.000000239 0.000001433 0.000000750 44 1 0.000000594 0.000000436 0.000000614 45 1 0.000000539 0.000000055 0.000000346 46 1 -0.000000740 0.000000534 -0.000000249 47 1 -0.000000751 0.000001041 -0.000000078 48 1 -0.000000624 0.000001022 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000053 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 22 38 DE= -2.55D-11 DEPred=-3.49D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00168 0.00289 0.00319 0.00426 0.00576 Eigenvalues --- 0.00799 0.00951 0.01137 0.01390 0.01633 Eigenvalues --- 0.01809 0.01911 0.02048 0.02071 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02191 0.02194 Eigenvalues --- 0.02199 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02246 0.02261 0.02271 0.02295 0.02419 Eigenvalues --- 0.02497 0.02518 0.03268 0.04640 0.04683 Eigenvalues --- 0.04907 0.05208 0.05491 0.05560 0.05592 Eigenvalues --- 0.05823 0.05997 0.06679 0.06948 0.07388 Eigenvalues --- 0.07491 0.08583 0.08597 0.09738 0.12701 Eigenvalues --- 0.14974 0.15609 0.15796 0.15860 0.15955 Eigenvalues --- 0.15999 0.16001 0.16002 0.16011 0.16014 Eigenvalues --- 0.16025 0.16066 0.16177 0.16794 0.18349 Eigenvalues --- 0.18943 0.19603 0.21021 0.22026 0.22145 Eigenvalues --- 0.22408 0.22941 0.23298 0.23402 0.23961 Eigenvalues --- 0.24406 0.24711 0.24851 0.24930 0.25051 Eigenvalues --- 0.25099 0.25302 0.25806 0.25964 0.27291 Eigenvalues --- 0.27773 0.29469 0.29867 0.30896 0.31681 Eigenvalues --- 0.33002 0.34119 0.34456 0.34523 0.34575 Eigenvalues --- 0.34679 0.34774 0.34889 0.35326 0.35418 Eigenvalues --- 0.35426 0.35483 0.35491 0.35498 0.35580 Eigenvalues --- 0.35873 0.35978 0.36002 0.36563 0.37027 Eigenvalues --- 0.40316 0.40438 0.41259 0.42169 0.42438 Eigenvalues --- 0.43012 0.44286 0.45518 0.45822 0.46715 Eigenvalues --- 0.46954 0.46994 0.47557 0.47816 0.48077 Eigenvalues --- 0.48162 0.48850 0.49659 0.51746 0.52412 Eigenvalues --- 0.53351 0.54051 0.55052 0.56605 0.59694 Eigenvalues --- 0.63094 0.68269 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.62436791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67962541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.053152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964517 7.976946 6.695877 2 9 0 -1.993767 10.815520 2.800097 3 9 0 2.387999 9.358639 -0.035180 4 8 0 1.080970 8.426199 4.480682 5 7 0 1.111592 11.204810 5.090108 6 7 0 2.123542 10.932241 5.938796 7 7 0 2.689386 12.625396 4.551739 8 7 0 -0.489883 7.380830 6.490546 9 7 0 3.765748 4.211908 11.969812 10 6 0 3.042737 11.808906 5.576660 11 6 0 1.465912 12.211267 4.272127 12 6 0 -0.110280 10.434043 5.116552 13 6 0 -0.055153 9.193706 4.184745 14 6 0 -1.353014 8.343198 4.379386 15 6 0 -1.366644 7.119366 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183986 7.277404 8.050789 18 6 0 -0.864781 7.031654 7.769283 19 6 0 2.980463 4.691937 11.259667 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115469 6.359766 10.059213 22 6 0 0.815415 5.786042 10.908553 23 6 0 2.015124 5.281619 10.386991 24 6 0 2.268618 5.359716 9.011275 25 6 0 1.327930 5.932806 8.170690 26 6 0 0.069552 9.646427 2.735329 27 6 0 1.185949 9.288717 1.978975 28 6 0 1.300795 9.718915 0.666414 29 6 0 0.337343 10.504864 0.054683 30 6 0 -0.781146 10.868675 0.796919 31 6 0 -0.894115 10.438536 2.108587 32 1 0 4.000735 11.864030 6.076398 33 1 0 0.809930 12.608162 3.509847 34 1 0 0.896687 7.978655 5.329823 35 1 0 -2.211442 8.977894 4.142846 36 1 0 -2.733972 7.070120 8.957612 37 1 0 -1.029365 6.766308 10.479659 38 1 0 0.623652 5.733420 11.974784 39 1 0 3.196942 4.969075 8.608393 40 1 0 1.518733 5.986910 7.104749 41 1 0 1.958568 8.674408 2.424213 42 1 0 0.461070 10.822331 -0.974531 43 1 0 -1.567675 11.481691 0.370866 44 1 0 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6.334368 9.519322 4.972457 5.920387 18 C 2.540604 6.347052 8.769554 4.067628 5.338470 19 C 8.183047 11.567436 12.235305 7.969155 9.163714 20 C 3.979620 7.630074 9.466301 4.743876 6.049293 21 C 4.695144 8.722186 10.823926 6.068082 7.047847 22 C 6.069150 9.946568 11.619026 6.954026 7.956448 23 C 6.759137 10.210595 11.197446 6.756147 7.997345 24 C 6.292588 9.301207 9.891612 5.598223 7.132979 25 C 4.977819 7.982346 8.955244 4.460287 6.109895 26 C 5.261053 2.372395 3.624050 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654599 28 C 7.588265 4.075449 1.343147 4.033370 4.670413 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796173 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674168 32 H 8.000494 6.911409 6.799212 4.784351 3.123217 33 H 6.770923 3.402650 5.061316 4.301720 2.134859 34 H 4.095730 4.775149 5.736865 0.977393 3.242179 35 H 2.843762 2.286314 6.225410 3.355366 4.110842 36 H 2.447638 7.245062 10.599161 6.036194 6.844093 37 H 4.418989 8.735094 11.356073 6.572403 7.302825 38 H 6.765739 10.809880 12.668637 7.976325 8.807551 39 H 7.118186 9.739645 9.728002 5.785071 7.457305 40 H 4.922088 7.360922 7.943726 3.609362 5.608121 41 H 6.555176 4.510721 2.588667 2.249633 3.771910 42 H 8.869387 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433819 44 H 4.146285 2.310777 6.150720 3.359431 2.072050 45 H 3.494625 3.840853 6.765601 2.718809 2.043683 46 H 4.204251 4.648605 5.471171 2.622917 5.177451 47 H 3.462093 4.386237 6.569873 3.940319 5.954644 48 H 4.608881 3.467646 4.877592 3.358658 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177847 11.268235 7.627241 0.000000 10 C 1.320834 1.357194 5.737809 9.955376 0.000000 11 C 2.201402 1.321580 5.663889 11.337255 2.085684 12 C 2.431923 3.599885 3.369580 10.035224 3.470370 13 C 3.293314 4.409498 2.965169 10.001243 4.286446 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734254 6.925857 3.169081 10.357259 6.777160 16 C 4.712076 6.427648 1.304424 8.888074 5.983160 17 C 6.031015 8.037047 2.305437 7.755987 7.346731 18 C 5.243600 7.367132 1.377548 6.858368 6.549689 19 C 8.245446 10.393305 6.482126 1.162500 9.107782 20 C 5.632262 7.869112 2.461145 5.389699 6.856531 21 C 6.549698 8.801000 3.730703 4.829858 7.730503 22 C 7.272761 9.523529 4.875032 3.508366 8.346552 23 C 7.192199 9.404033 5.085669 2.591194 8.173172 24 C 6.365078 8.535491 4.248329 3.508818 7.347645 25 C 5.532513 7.729238 2.867769 4.830919 6.648166 26 C 4.016765 4.363156 4.421262 11.334529 4.646430 27 C 4.388671 4.473574 5.177134 11.499833 4.768894 28 C 5.472393 5.046936 6.526384 12.812881 5.613639 29 C 6.164086 5.500207 7.201682 13.904156 6.285851 30 C 5.905942 5.406416 6.683359 13.777529 6.192902 31 C 4.901072 4.857245 5.358595 12.559020 5.422569 32 H 2.100242 2.150325 6.358951 9.661393 1.081913 33 H 3.230183 2.148998 6.156223 12.280267 3.145784 34 H 3.255717 5.040970 1.904534 8.155326 4.397418 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901063 8.926680 3.349461 7.712917 8.201055 37 H 6.922085 9.126787 4.072063 5.633705 8.127066 38 H 8.106205 10.337706 5.833591 3.491102 9.148742 39 H 6.621049 8.679475 4.888201 3.492274 7.483213 40 H 5.116790 7.208174 2.520872 5.645223 6.209129 41 H 4.180589 4.546512 4.919687 10.691036 4.575852 42 H 7.111258 6.225440 8.275000 14.905523 7.110305 43 H 6.702897 6.075388 7.445078 14.691177 6.961556 44 H 3.259875 3.955164 4.079743 10.964750 4.116327 45 H 2.521518 4.186221 2.760634 9.208583 3.749923 46 H 5.635318 6.960759 2.985412 9.629152 6.663779 47 H 6.634472 7.915122 3.468626 10.540273 7.739107 48 H 6.076574 6.932347 4.175695 11.318305 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965577 2.518957 1.503253 2.479209 17 C 7.207153 4.782716 4.811491 3.912241 4.669194 18 C 6.670129 4.379783 4.263669 3.667413 4.342863 19 C 10.375929 8.958925 8.918263 8.913417 9.256383 20 C 7.387261 5.359611 5.275727 4.929672 5.473853 21 C 8.380406 6.405440 6.522594 6.142146 6.763097 22 C 9.260066 7.483856 7.588126 7.339697 7.878681 23 C 9.258143 7.670876 7.619602 7.537171 7.927589 24 C 8.369445 6.824721 6.587471 6.593313 6.867900 25 C 7.391678 5.626486 5.332367 5.231772 5.558158 26 C 3.299996 2.514539 1.523587 2.534764 2.994770 27 C 3.725348 3.582788 2.532742 3.619712 3.661232 28 C 4.386370 4.722951 3.806979 4.766704 4.653702 29 C 4.687463 5.082116 4.350931 5.121832 5.092827 30 C 4.350734 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211450 6.628630 7.627905 33 H 1.081161 2.855710 3.586414 4.860488 5.904846 34 H 4.399743 2.662405 1.921861 2.469287 3.061165 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125527 5.740512 5.870771 4.948528 5.668798 37 H 8.625975 6.562005 6.816692 6.309093 7.040204 38 H 10.099645 8.346847 8.550968 8.270926 8.856911 39 H 8.616786 7.279873 6.927646 7.069039 7.210619 40 H 6.838798 5.136497 4.613792 4.607237 4.787302 41 H 4.020804 3.824283 2.724741 3.859920 3.813216 42 H 5.519626 6.130131 5.434799 6.172636 6.056872 43 H 4.995475 5.073766 4.697688 5.095532 5.347041 44 H 2.718339 1.091187 2.188493 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732749 4.175979 46 H 6.069883 4.220413 2.783237 2.168476 1.092512 47 H 6.834532 4.706897 3.511134 2.170071 1.092905 48 H 5.863167 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227200 0.000000 21 C 4.719435 3.025655 2.501336 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451078 2.423374 23 C 6.322698 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942241 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240579 5.748975 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511037 7.359233 28 C 6.122480 8.522539 7.896951 11.845201 8.738798 29 C 6.573675 8.983947 8.545369 12.896816 9.538313 30 C 5.869250 8.214854 7.958868 12.718918 9.087941 31 C 4.528003 6.853196 6.606904 11.479461 7.760305 32 H 6.769539 7.948971 7.063353 8.907646 7.160198 33 H 5.721095 7.615817 7.214214 11.288824 8.079673 34 H 2.422265 4.169647 3.154448 7.092791 3.767672 35 H 2.118899 4.261976 4.330403 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603786 2.939300 37 H 4.825909 2.737476 2.728303 4.581502 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674495 3.407323 40 H 3.779968 4.033670 2.685932 4.590964 2.151840 41 H 4.884848 7.125358 6.264160 9.745234 6.892267 42 H 7.638012 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614415 9.866041 44 H 3.376303 5.132759 5.001094 9.872146 6.121538 45 H 2.554507 3.921234 3.532269 8.118608 4.475738 46 H 2.763839 4.791488 4.182293 8.565371 5.077944 47 H 2.689287 4.480341 4.393031 9.430392 5.579093 48 H 3.434349 5.703658 5.399135 10.233656 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021349 7.911971 6.702063 27 C 8.692680 9.599135 9.350888 8.127881 7.044120 28 C 10.075434 10.982008 10.709317 9.464459 8.405326 29 C 10.838704 11.844928 11.698454 10.508230 9.367740 30 C 10.322959 11.429230 11.445689 10.350136 9.120499 31 C 8.969678 10.099881 10.177890 9.134790 7.873257 32 H 7.943732 8.392731 8.114924 7.343013 6.834425 33 H 9.099067 10.063906 10.120565 9.215935 8.157951 34 H 5.100235 5.994697 5.839508 4.721665 3.527321 35 H 6.800816 8.069980 8.397360 7.540805 6.166299 36 H 2.928257 4.248903 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243326 9.035125 8.655637 7.380562 6.398131 42 H 11.915973 12.911137 12.735728 11.524917 10.406439 43 H 11.054731 12.213205 12.312599 11.262876 10.000595 44 H 7.088372 8.245456 8.554778 7.776726 6.540892 45 H 5.419392 6.517956 6.812133 6.091192 4.901673 46 H 6.433012 7.420054 7.299397 6.144409 4.914540 47 H 6.774081 7.930514 8.086627 7.124358 5.812861 48 H 7.825882 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615577 5.598583 6.415537 7.178358 7.192358 33 H 3.149589 3.674735 4.083358 4.072513 3.594067 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039953 4.997050 5.053813 4.100735 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335308 9.139573 10.509391 11.159069 10.518863 38 H 10.049188 10.624147 12.009243 12.842798 12.380992 39 H 8.133331 8.164103 9.446236 10.582449 10.566437 40 H 5.880819 6.106245 7.444966 8.456419 8.301192 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051897 45 H 3.459987 4.486508 5.711443 6.135508 5.431713 46 H 3.321361 3.651384 4.732260 5.437745 5.220763 47 H 4.003935 4.722984 5.634996 5.956009 5.401824 48 H 2.662816 3.187494 3.923646 4.231865 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460272 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028780 4.975156 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851143 8.754385 8.538577 5.212291 5.205248 37 H 9.142122 8.406984 9.278391 5.630300 6.814955 38 H 11.035559 9.153143 10.906508 7.019340 8.938882 39 H 9.428639 7.389011 9.489397 5.009767 8.078512 40 H 7.113399 6.462072 7.567477 2.739407 5.624328 41 H 3.368912 5.261424 4.239386 3.170841 4.520486 42 H 3.389608 7.958012 4.839478 6.929729 6.060679 43 H 2.135774 7.981633 4.095747 6.552526 4.572884 44 H 2.806998 5.154148 2.675758 3.642079 2.556319 45 H 4.104640 4.599779 3.785861 2.555355 3.025010 46 H 4.245927 7.406775 6.246580 2.638701 3.062198 47 H 4.424135 8.587780 6.821954 3.869896 2.512086 48 H 3.062221 7.870176 5.725856 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305344 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958091 2.472512 0.000000 41 H 8.202376 8.801068 10.081905 7.314857 5.415119 42 H 11.087599 12.242189 13.914317 11.557597 9.474953 43 H 9.723909 11.167466 13.133752 11.531374 9.222999 44 H 6.023375 7.103482 9.054767 8.290117 6.096446 45 H 4.826330 5.526171 7.338632 6.660476 4.587236 46 H 5.802893 6.868017 8.444690 6.372256 4.036945 47 H 5.371054 6.958145 8.858610 7.544368 5.157886 48 H 6.700401 8.105630 9.917237 8.081469 5.697093 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986986 4.530107 0.000000 45 H 4.562541 7.194527 6.083156 1.772331 0.000000 46 H 3.490482 6.392852 6.056011 4.762064 4.404352 47 H 4.891462 6.869912 5.981672 4.903238 4.822849 48 H 3.550726 5.128707 4.541500 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508365636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000023 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000186 0.000000718 0.000000230 2 9 0.000000260 0.000001124 0.000000685 3 9 -0.000000382 0.000000450 -0.000000088 4 8 -0.000000152 -0.000000002 -0.000000154 5 7 0.000000911 0.000000055 0.000000284 6 7 0.000000711 -0.000000545 0.000000250 7 7 0.000000845 -0.000000347 0.000000244 8 7 -0.000000376 0.000000097 -0.000000035 9 7 -0.000000430 -0.000002114 -0.000001150 10 6 0.000000876 -0.000001060 0.000000538 11 6 0.000000656 -0.000000135 0.000000561 12 6 0.000000548 0.000000097 0.000000414 13 6 0.000000044 0.000000445 0.000000113 14 6 -0.000000142 0.000000700 0.000000120 15 6 -0.000000587 0.000000763 -0.000000053 16 6 0.000000097 0.000000266 0.000000119 17 6 0.000000011 0.000000243 0.000000082 18 6 -0.000000007 -0.000000153 -0.000000280 19 6 -0.000000523 -0.000001680 -0.000001089 20 6 -0.000000215 -0.000000497 -0.000000309 21 6 -0.000000048 -0.000000718 -0.000000430 22 6 0.000000026 -0.000001147 -0.000000596 23 6 -0.000000345 -0.000001339 -0.000000730 24 6 -0.000000523 -0.000001176 -0.000000699 25 6 -0.000000412 -0.000000759 -0.000000527 26 6 0.000000023 0.000000542 0.000000200 27 6 -0.000000260 0.000000427 0.000000086 28 6 -0.000000217 0.000000569 0.000000165 29 6 -0.000000076 0.000000986 0.000000340 30 6 0.000000103 0.000001128 0.000000556 31 6 0.000000296 0.000000870 0.000000473 32 1 0.000001041 -0.000001073 0.000000206 33 1 0.000000960 0.000000212 0.000000735 34 1 -0.000000198 -0.000000110 -0.000000111 35 1 -0.000000038 0.000000935 0.000000374 36 1 -0.000000008 0.000000200 0.000000132 37 1 0.000000077 -0.000000507 -0.000000161 38 1 -0.000000014 -0.000001243 -0.000000545 39 1 -0.000000632 -0.000001352 -0.000000941 40 1 -0.000000525 -0.000000640 -0.000000574 41 1 -0.000000291 0.000000127 -0.000000158 42 1 -0.000000087 0.000001126 0.000000398 43 1 0.000000227 0.000001435 0.000000742 44 1 0.000000653 0.000000457 0.000000574 45 1 0.000000498 0.000000036 0.000000356 46 1 -0.000000787 0.000000568 -0.000000285 47 1 -0.000000768 0.000001017 -0.000000075 48 1 -0.000000637 0.000001004 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000051 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 22 39 DE= -7.28D-12 DEPred=-7.05D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00292 0.00318 0.00441 0.00506 Eigenvalues --- 0.00803 0.00971 0.01161 0.01395 0.01632 Eigenvalues --- 0.01808 0.01911 0.02050 0.02076 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02192 0.02194 Eigenvalues --- 0.02199 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02247 0.02261 0.02270 0.02296 0.02420 Eigenvalues --- 0.02497 0.02520 0.03270 0.04643 0.04682 Eigenvalues --- 0.04964 0.05186 0.05487 0.05560 0.05591 Eigenvalues --- 0.05853 0.05999 0.06683 0.06919 0.07425 Eigenvalues --- 0.07542 0.08576 0.08599 0.09745 0.12702 Eigenvalues --- 0.14985 0.15619 0.15794 0.15889 0.15956 Eigenvalues --- 0.15999 0.16001 0.16003 0.16010 0.16014 Eigenvalues --- 0.16028 0.16069 0.16172 0.16826 0.18419 Eigenvalues --- 0.18982 0.19507 0.20790 0.22036 0.22199 Eigenvalues --- 0.22463 0.22935 0.23295 0.23405 0.23958 Eigenvalues --- 0.24379 0.24670 0.24827 0.24923 0.25044 Eigenvalues --- 0.25101 0.25287 0.25807 0.26028 0.27281 Eigenvalues --- 0.27762 0.29465 0.29869 0.30896 0.31686 Eigenvalues --- 0.33017 0.34074 0.34458 0.34518 0.34570 Eigenvalues --- 0.34692 0.34782 0.34886 0.35325 0.35410 Eigenvalues --- 0.35421 0.35480 0.35489 0.35503 0.35565 Eigenvalues --- 0.35835 0.35925 0.35996 0.36587 0.37032 Eigenvalues --- 0.40306 0.40421 0.41154 0.42088 0.42440 Eigenvalues --- 0.43024 0.44317 0.45516 0.46057 0.46731 Eigenvalues --- 0.46956 0.46986 0.47563 0.47791 0.48106 Eigenvalues --- 0.48252 0.48928 0.49718 0.51682 0.52340 Eigenvalues --- 0.53173 0.54089 0.54981 0.56580 0.59712 Eigenvalues --- 0.63098 0.68351 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.47349237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75513062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.045000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993770 10.815511 2.800092 3 9 0 2.388013 9.358657 -0.035171 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123538 10.932248 5.938789 7 7 0 2.689362 12.625417 4.551742 8 7 0 -0.489881 7.380822 6.490543 9 7 0 3.765739 4.211889 11.969810 10 6 0 3.042725 11.808923 5.576655 11 6 0 1.465890 12.211281 4.272133 12 6 0 -0.110285 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366634 7.119358 3.456405 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115449 6.359803 10.059218 22 6 0 0.815433 5.786075 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359667 9.011268 25 6 0 1.327912 5.932762 8.170684 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868673 0.796918 31 6 0 -0.894114 10.438532 2.108585 32 1 0 4.000725 11.864051 6.076388 33 1 0 0.809900 12.608177 3.509860 34 1 0 0.896689 7.978653 5.329822 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733964 7.070136 8.957618 37 1 0 -1.029329 6.766381 10.479667 38 1 0 0.623684 5.733484 11.974792 39 1 0 3.196905 4.968993 8.608383 40 1 0 1.518700 5.986838 7.104739 41 1 0 1.958578 8.674419 2.424219 42 1 0 0.461080 10.822339 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250785 10.109813 6.149150 46 1 0 -0.486050 6.498848 3.638392 47 1 0 -2.261366 6.517977 3.635952 48 1 0 -1.366065 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241136 4.792783 0.000000 5 N 5.441702 3.878008 5.595182 2.844826 0.000000 6 N 5.932554 5.178540 6.183393 3.081119 1.348558 7 N 7.627045 5.317496 5.639354 4.497265 2.190282 8 N 2.553689 5.261008 7.401287 2.756798 4.375938 9 N 9.342716 12.683198 13.134189 9.003078 10.162474 10 C 7.212734 5.836304 6.158332 4.061088 2.081102 11 C 6.590336 4.010527 5.247918 3.810314 1.344467 12 C 4.083889 3.009822 5.825651 2.419678 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437505 3.842947 15 C 3.712528 3.805994 5.594903 2.957662 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920377 18 C 2.540604 6.347050 8.769554 4.067626 5.338468 19 C 8.183046 11.567440 12.235307 7.969158 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695144 8.722175 10.823915 6.068070 7.047823 22 C 6.069151 9.946560 11.619017 6.954016 7.956432 23 C 6.759136 10.210597 11.197447 6.756149 7.997356 24 C 6.292586 9.301221 9.891625 5.598239 7.133017 25 C 4.977817 7.982359 8.955257 4.460305 6.109933 26 C 5.261050 2.372395 3.624049 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674165 32 H 8.000487 6.911405 6.799191 4.784354 3.123217 33 H 6.770903 3.402644 5.061330 4.301733 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242185 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844080 37 H 4.418990 8.735071 11.356053 6.572380 7.302776 38 H 6.765740 10.809866 12.668621 7.976309 8.807519 39 H 7.118184 9.739667 9.728025 5.785098 7.457366 40 H 4.922084 7.360945 7.943751 3.609400 5.608188 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364788 2.554701 4.507724 5.765582 5.433814 44 H 4.146266 2.310781 6.150720 3.359431 2.072050 45 H 3.494612 3.840859 6.765598 2.718807 2.043684 46 H 4.204258 4.648607 5.471180 2.622919 5.177455 47 H 3.462106 4.386236 6.569880 3.940319 5.954645 48 H 4.608889 3.467647 4.877598 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599884 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965171 10.001247 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357254 6.777162 16 C 4.712079 6.427649 1.304424 8.888073 5.983162 17 C 6.031010 8.037036 2.305437 7.755985 7.346725 18 C 5.243602 7.367133 1.377548 6.858367 6.549693 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632270 7.869120 2.461145 5.389698 6.856542 21 C 6.549676 8.800976 3.730699 4.829857 7.730481 22 C 7.272746 9.523514 4.875030 3.508366 8.346539 23 C 7.192216 9.404054 5.085669 2.591194 8.173195 24 C 6.365126 8.535546 4.248332 3.508818 7.347703 25 C 5.532561 7.729290 2.867773 4.830918 6.648220 26 C 4.016758 4.363156 4.421263 11.334532 4.646424 27 C 4.388659 4.473574 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613626 29 C 6.164073 5.500200 7.201683 13.904159 6.285838 30 C 5.905933 5.406408 6.683360 13.777533 6.192892 31 C 4.901066 4.857240 5.358596 12.559023 5.422562 32 H 2.100242 2.150325 6.358963 9.661429 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040983 1.904535 8.155330 4.397427 35 H 5.083013 6.122873 3.320554 10.940879 6.138148 36 H 6.901055 8.926665 3.349461 7.712912 8.201045 37 H 6.922036 9.126733 4.072057 5.633705 8.127015 38 H 8.106173 10.337671 5.833587 3.491101 9.148709 39 H 6.621122 8.679560 4.888206 3.492273 7.483300 40 H 5.116869 7.208258 2.520878 5.645223 6.209216 41 H 4.180576 4.546514 4.919689 10.691039 4.575844 42 H 7.111245 6.225431 8.275001 14.905526 7.110291 43 H 6.702889 6.075378 7.445079 14.691181 6.961546 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521519 4.186220 2.760636 9.208587 3.749923 46 H 5.635319 6.960769 2.985407 9.629144 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076570 6.932349 4.175691 11.318298 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207140 4.782704 4.811486 3.912241 4.669200 18 C 6.670127 4.379778 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918266 8.913417 9.256377 20 C 7.387266 5.359609 5.275727 4.929671 5.473852 21 C 8.380381 6.405417 6.522581 6.142142 6.763100 22 C 9.260049 7.483839 7.588116 7.339694 7.878683 23 C 9.258158 7.670880 7.619604 7.537170 7.927585 24 C 8.369490 6.824745 6.587486 6.593316 6.867891 25 C 7.391721 5.626511 5.332384 5.231775 5.558148 26 C 3.299999 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386372 4.722950 3.806979 4.766706 4.653708 29 C 4.687462 5.082115 4.350931 5.121834 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860490 5.904853 34 H 4.399754 2.662406 1.921862 2.469286 3.061162 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125510 5.740498 5.870766 4.948528 5.668805 37 H 8.625922 6.561962 6.816668 6.309085 7.040211 38 H 10.099611 8.346819 8.550952 8.270921 8.856915 39 H 8.616856 7.279911 6.927671 7.069044 7.210606 40 H 6.838870 5.136544 4.613823 4.607243 4.787285 41 H 4.020811 3.824281 2.724741 3.859922 3.813221 42 H 5.519624 6.130130 5.434799 6.172638 6.056878 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511135 2.170070 1.092905 48 H 5.863172 4.236810 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942237 3.762460 2.451106 2.423843 25 C 4.158133 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544270 10.511040 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479464 7.760305 32 H 6.769543 7.948967 7.063360 8.907679 7.160212 33 H 5.721092 7.615801 7.214210 11.288840 8.079675 34 H 2.422264 4.169644 3.154447 7.092794 3.767672 35 H 2.118899 4.261974 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862875 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264160 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866041 44 H 3.376297 5.132742 5.001086 9.872149 6.121533 45 H 2.554506 3.921221 3.532263 8.118611 4.475735 46 H 2.763839 4.791492 4.182292 8.565364 5.077941 47 H 2.689289 4.480351 4.393033 9.430387 5.579093 48 H 3.434350 5.703663 5.399135 10.233650 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911985 6.702078 27 C 8.692669 9.599125 9.350889 8.127895 7.044135 28 C 10.075422 10.981998 10.709319 9.464473 8.405340 29 C 10.838693 11.844919 11.698456 10.508244 9.367753 30 C 10.322948 11.429221 11.445691 10.350150 9.120512 31 C 8.969666 10.099872 10.177892 9.134804 7.873271 32 H 7.943712 8.392719 8.114952 7.343078 6.834485 33 H 9.099041 10.063888 10.120577 9.215974 8.157989 34 H 5.100224 5.994688 5.839511 4.721680 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655639 7.380576 6.398146 42 H 11.915962 12.911128 12.735730 11.524930 10.406452 43 H 11.054720 12.213196 12.312601 11.262889 10.000608 44 H 7.088347 8.245436 8.554779 7.776746 6.540912 45 H 5.419366 6.517936 6.812134 6.091214 4.901697 46 H 6.433015 7.420054 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124343 5.812846 48 H 7.825884 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178342 7.192345 33 H 3.149598 3.674749 4.083371 4.072522 3.594070 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049172 10.624131 12.009227 12.842782 12.380976 39 H 8.133355 8.164128 9.446260 10.582472 10.566459 40 H 5.880847 6.106274 7.444992 8.456444 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486505 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003937 4.722989 5.635002 5.956014 5.401826 48 H 2.662819 3.187499 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460264 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851139 8.754378 8.538556 5.212288 5.205247 37 H 9.142099 8.406934 9.278338 5.630279 6.814946 38 H 11.035544 9.153110 10.906474 7.019327 8.938877 39 H 9.428661 7.389109 9.489460 5.009791 8.078519 40 H 7.113424 6.462165 7.567542 2.739444 5.624335 41 H 3.368912 5.261412 4.239402 3.170840 4.520488 42 H 3.389608 7.957994 4.839485 6.929728 6.060681 43 H 2.135774 7.981621 4.095746 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785859 2.555355 3.025014 46 H 4.245932 7.406779 6.246592 2.638697 3.062198 47 H 4.424136 8.587783 6.821958 3.869894 2.512084 48 H 3.062224 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801047 10.081889 7.314883 5.415150 42 H 11.087599 12.242168 13.914301 11.557619 9.474977 43 H 9.723906 11.167444 13.133736 11.531396 9.223022 44 H 6.023357 7.103436 9.054736 8.290151 6.096485 45 H 4.826314 5.526124 7.338601 6.660512 4.587282 46 H 5.802900 6.868024 8.444694 6.372238 4.036922 47 H 5.371067 6.958165 8.858623 7.544345 5.157858 48 H 6.700408 8.105634 9.917239 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562537 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891468 6.869917 5.981673 4.903236 4.822851 48 H 3.550729 5.128713 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507160745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000020 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3499 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1107 584. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000251 0.000000543 0.000000398 2 9 0.000000391 0.000001059 0.000000712 3 9 -0.000000398 0.000000418 -0.000000077 4 8 -0.000000028 -0.000000132 -0.000000174 5 7 0.000000339 -0.000000280 0.000000577 6 7 0.000000833 -0.000000599 0.000000219 7 7 0.000001091 -0.000000564 0.000000579 8 7 0.000000018 -0.000000013 -0.000000312 9 7 -0.000000461 -0.000002093 -0.000001180 10 6 0.000000856 -0.000000542 0.000000136 11 6 0.000001128 -0.000000094 0.000000528 12 6 0.000000536 0.000000167 0.000000273 13 6 0.000000082 0.000000344 0.000000302 14 6 -0.000000130 0.000000536 0.000000164 15 6 -0.000000643 0.000000903 -0.000000013 16 6 -0.000000478 0.000000593 0.000000032 17 6 -0.000000204 0.000000292 -0.000000027 18 6 -0.000000327 -0.000000051 0.000000125 19 6 -0.000000500 -0.000001673 -0.000001078 20 6 -0.000000165 -0.000000526 -0.000000432 21 6 -0.000000079 -0.000000726 -0.000000197 22 6 -0.000000095 -0.000001150 -0.000000604 23 6 -0.000000231 -0.000001408 -0.000000693 24 6 -0.000000484 -0.000001131 -0.000000684 25 6 -0.000000300 -0.000000779 -0.000000597 26 6 -0.000000050 0.000000579 0.000000236 27 6 -0.000000053 0.000000327 -0.000000013 28 6 -0.000000257 0.000000669 0.000000022 29 6 0.000000011 0.000000946 0.000000349 30 6 0.000000148 0.000001117 0.000000588 31 6 -0.000000069 0.000001037 0.000000432 32 1 0.000000922 -0.000001116 0.000000175 33 1 0.000000856 0.000000266 0.000000638 34 1 -0.000000160 -0.000000135 -0.000000067 35 1 -0.000000021 0.000001007 0.000000338 36 1 -0.000000002 0.000000183 0.000000035 37 1 0.000000064 -0.000000564 -0.000000159 38 1 -0.000000067 -0.000001261 -0.000000554 39 1 -0.000000615 -0.000001307 -0.000000975 40 1 -0.000000473 -0.000000603 -0.000000625 41 1 -0.000000325 0.000000107 -0.000000121 42 1 -0.000000095 0.000001112 0.000000416 43 1 0.000000232 0.000001424 0.000000753 44 1 0.000000544 0.000000497 0.000000588 45 1 0.000000472 0.000000018 0.000000349 46 1 -0.000000711 0.000000555 -0.000000262 47 1 -0.000000724 0.000001043 -0.000000074 48 1 -0.000000628 0.000001007 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000620 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 0.000000063 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 22 40 DE= -2.18D-11 DEPred=-1.04D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00286 0.00322 0.00420 0.00612 Eigenvalues --- 0.00794 0.00957 0.01132 0.01414 0.01632 Eigenvalues --- 0.01810 0.01908 0.02043 0.02074 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02192 0.02193 Eigenvalues --- 0.02201 0.02211 0.02221 0.02235 0.02239 Eigenvalues --- 0.02248 0.02261 0.02271 0.02295 0.02418 Eigenvalues --- 0.02497 0.02518 0.03271 0.04639 0.04686 Eigenvalues --- 0.04888 0.05201 0.05491 0.05560 0.05589 Eigenvalues --- 0.05820 0.05998 0.06688 0.06941 0.07367 Eigenvalues --- 0.07498 0.08581 0.08602 0.09742 0.12722 Eigenvalues --- 0.15092 0.15613 0.15784 0.15814 0.15957 Eigenvalues --- 0.15999 0.16001 0.16003 0.16010 0.16014 Eigenvalues --- 0.16028 0.16071 0.16181 0.16822 0.18236 Eigenvalues --- 0.18932 0.19517 0.20999 0.22006 0.22082 Eigenvalues --- 0.22379 0.22937 0.23291 0.23426 0.23968 Eigenvalues --- 0.24382 0.24707 0.24837 0.24915 0.25057 Eigenvalues --- 0.25107 0.25284 0.25813 0.25956 0.27264 Eigenvalues --- 0.27770 0.29484 0.29872 0.30920 0.31666 Eigenvalues --- 0.32977 0.34138 0.34455 0.34522 0.34571 Eigenvalues --- 0.34677 0.34776 0.34874 0.35328 0.35416 Eigenvalues --- 0.35430 0.35485 0.35493 0.35501 0.35574 Eigenvalues --- 0.35888 0.35962 0.35983 0.36562 0.36967 Eigenvalues --- 0.40280 0.40429 0.41148 0.42032 0.42440 Eigenvalues --- 0.43011 0.44292 0.45508 0.45966 0.46740 Eigenvalues --- 0.46947 0.46980 0.47573 0.47829 0.48095 Eigenvalues --- 0.48233 0.48829 0.49665 0.51541 0.52365 Eigenvalues --- 0.53204 0.54075 0.54935 0.56582 0.59684 Eigenvalues --- 0.63143 0.68306 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.04774117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73998318D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00001 -0.00001 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11314 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28128 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00001 -0.00001 -1.55961 D15 2.57804 0.00000 0.00000 -0.00001 -0.00001 2.57803 D16 0.53801 -0.00000 0.00000 -0.00001 -0.00001 0.53800 D17 1.54226 -0.00000 0.00000 -0.00001 -0.00001 1.54224 D18 -0.60329 -0.00000 0.00000 -0.00002 -0.00002 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00002 -0.00002 -2.64334 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92864 -0.00000 0.00000 -0.00001 -0.00001 0.92863 D31 3.04468 0.00000 0.00000 -0.00001 -0.00001 3.04467 D32 -1.12490 -0.00000 0.00000 -0.00001 -0.00001 -1.12491 D33 3.05679 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00325 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00000 -0.00000 -1.13812 D37 0.97793 0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01167 D49 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00746 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36330 D64 -0.80570 0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 -0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30257 D68 -2.86643 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10478 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87563 0.00000 0.00000 0.00004 0.00004 2.87567 D74 -0.26699 0.00000 0.00000 0.00004 0.00004 -0.26694 D75 -0.28151 0.00000 0.00000 0.00004 0.00004 -0.28147 D76 2.85905 0.00000 0.00000 0.00004 0.00004 2.85910 D77 3.13090 -0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.952906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964516 7.976952 6.695881 2 9 0 -1.993768 10.815520 2.800094 3 9 0 2.387998 9.358636 -0.035180 4 8 0 1.080969 8.426201 4.480683 5 7 0 1.111594 11.204812 5.090106 6 7 0 2.123541 10.932246 5.938798 7 7 0 2.689391 12.625393 4.551733 8 7 0 -0.489883 7.380832 6.490548 9 7 0 3.765747 4.211902 11.969810 10 6 0 3.042738 11.808908 5.576659 11 6 0 1.465917 12.211264 4.272119 12 6 0 -0.110280 10.434046 5.116551 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476257 7.894449 5.808795 17 6 0 -2.183985 7.277409 8.050792 18 6 0 -0.864780 7.031656 7.769285 19 6 0 2.980463 4.691932 11.259665 20 6 0 0.122769 6.436822 8.679324 21 6 0 -0.115475 6.359751 10.059213 22 6 0 0.815409 5.786025 10.908552 23 6 0 2.015124 5.281616 10.386991 24 6 0 2.268624 5.359728 9.011276 25 6 0 1.327936 5.932819 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185948 9.288716 1.978976 28 6 0 1.300795 9.718912 0.666414 29 6 0 0.337342 10.504860 0.054682 30 6 0 -0.781146 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000735 11.864033 6.076399 33 1 0 0.809937 12.608156 3.509836 34 1 0 0.896687 7.978657 5.329824 35 1 0 -2.211443 8.977896 4.142849 36 1 0 -2.733971 7.070127 8.957616 37 1 0 -1.029377 6.766282 10.479658 38 1 0 0.623641 5.733392 11.974781 39 1 0 3.196953 4.969098 8.608396 40 1 0 1.518744 5.986935 7.104754 41 1 0 1.958568 8.674407 2.424214 42 1 0 0.461069 10.822326 -0.974533 43 1 0 -1.567676 11.481687 0.370863 44 1 0 -0.941758 11.084269 4.839886 45 1 0 -0.250783 10.109823 6.149147 46 1 0 -0.486062 6.498855 3.638395 47 1 0 -2.261378 6.517989 3.635961 48 1 0 -1.366080 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917008 0.000000 3 F 8.710088 5.418595 0.000000 4 O 4.634099 4.241136 4.792784 0.000000 5 N 5.441715 3.878011 5.595188 2.844822 0.000000 6 N 5.932559 5.178544 6.183413 3.081122 1.348558 7 N 7.627059 5.317504 5.639354 4.497252 2.190283 8 N 2.553689 5.261007 7.401286 2.756797 4.375933 9 N 9.342717 12.683196 13.134185 9.003075 10.162463 10 C 7.212741 5.836311 6.158348 4.061084 2.081102 11 C 6.590353 4.010534 5.247909 3.810299 1.344467 12 C 4.083902 3.009821 5.825653 2.419678 1.444906 13 C 4.031214 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874921 2.437505 3.842946 15 C 3.712520 3.805992 5.594897 2.957663 5.049900 16 C 1.734544 4.225252 7.157398 2.930196 4.262862 17 C 1.713002 6.334370 9.519321 4.972457 5.920389 18 C 2.540604 6.347053 8.769553 4.067628 5.338472 19 C 8.183046 11.567438 12.235304 7.969155 9.163719 20 C 3.979620 7.630076 9.466300 4.743877 6.049297 21 C 4.695144 8.722194 10.823930 6.068088 7.047861 22 C 6.069150 9.946576 11.619029 6.954031 7.956462 23 C 6.759138 10.210598 11.197444 6.756148 7.997350 24 C 6.292588 9.301206 9.891607 5.598219 7.132973 25 C 4.977819 7.982343 8.955238 4.460282 6.109888 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922927 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000492 6.911412 6.799215 4.784352 3.123217 33 H 6.770925 3.402652 5.061304 4.301714 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843761 2.286314 6.225411 3.355366 4.110842 36 H 2.447637 7.245063 10.599161 6.036194 6.844094 37 H 4.418988 8.735106 11.356081 6.572412 7.302847 38 H 6.765738 10.809890 12.668642 7.976332 8.807570 39 H 7.118187 9.739640 9.727993 5.785063 7.457293 40 H 4.922089 7.360914 7.943715 3.609351 5.608103 41 H 6.555175 4.510721 2.588667 2.249633 3.771908 42 H 8.869387 4.502675 2.595733 5.990415 6.111409 43 H 7.364793 2.554701 4.507724 5.765582 5.433820 44 H 4.146286 2.310779 6.150720 3.359431 2.072051 45 H 3.494624 3.840854 6.765601 2.718808 2.043683 46 H 4.204251 4.648604 5.471172 2.622919 5.177451 47 H 3.462093 4.386236 6.569874 3.940320 5.954644 48 H 4.608882 3.467644 4.877593 3.358659 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432122 0.000000 9 N 9.177852 11.268240 7.627241 0.000000 10 C 1.320834 1.357194 5.737810 9.955381 0.000000 11 C 2.201402 1.321580 5.663890 11.337259 2.085684 12 C 2.431923 3.599885 3.369582 10.035229 3.470370 13 C 3.293315 4.409497 2.965170 10.001244 4.286447 14 C 4.606665 5.891343 2.475509 10.044095 5.724267 15 C 5.734256 6.925856 3.169080 10.357257 6.777161 16 C 4.712076 6.427648 1.304424 8.888074 5.983159 17 C 6.031015 8.037048 2.305437 7.755987 7.346731 18 C 5.243601 7.367133 1.377548 6.858368 6.549690 19 C 8.245451 10.393309 6.482126 1.162500 9.107787 20 C 5.632265 7.869114 2.461146 5.389699 6.856534 21 C 6.549712 8.801015 3.730704 4.829857 7.730518 22 C 7.272775 9.523544 4.875033 3.508365 8.346567 23 C 7.192204 9.404037 5.085669 2.591193 8.173177 24 C 6.365072 8.535482 4.248328 3.508817 7.347637 25 C 5.532505 7.729228 2.867768 4.830918 6.648156 26 C 4.016768 4.363155 4.421263 11.334530 4.646432 27 C 4.388675 4.473571 5.177134 11.499833 4.768896 28 C 5.472396 5.046933 6.526384 12.812880 5.613641 29 C 6.164089 5.500206 7.201682 13.904156 6.285853 30 C 5.905945 5.406417 6.683360 13.777531 6.192905 31 C 4.901074 4.857246 5.358596 12.559021 5.422571 32 H 2.100242 2.150325 6.358951 9.661398 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255719 5.040968 1.904534 8.155327 4.397418 35 H 5.083012 6.122875 3.320553 10.940878 6.138148 36 H 6.901062 8.926681 3.349462 7.712918 8.201054 37 H 6.922107 9.126812 4.072066 5.633704 8.127090 38 H 8.106225 10.337729 5.833592 3.491101 9.148764 39 H 6.621035 8.679457 4.888200 3.492274 7.483195 40 H 5.116770 7.208151 2.520869 5.645222 6.209106 41 H 4.180592 4.546507 4.919687 10.691035 4.575853 42 H 7.111261 6.225439 8.275000 14.905523 7.110308 43 H 6.702900 6.075389 7.445078 14.691179 6.961559 44 H 3.259874 3.955165 4.079746 10.964755 4.116327 45 H 2.521516 4.186221 2.760636 9.208588 3.749922 46 H 5.635321 6.960758 2.985411 9.629149 6.663780 47 H 6.634474 7.915121 3.468625 10.540271 7.739107 48 H 6.076576 6.932346 4.175694 11.318302 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521104 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965578 2.518957 1.503253 2.479209 17 C 7.207155 4.782718 4.811491 3.912241 4.669193 18 C 6.670131 4.379786 4.263670 3.667413 4.342862 19 C 10.375933 8.958929 8.918264 8.913417 9.256380 20 C 7.387265 5.359615 5.275729 4.929672 5.473852 21 C 8.380421 6.405452 6.522601 6.142148 6.763094 22 C 9.260080 7.483867 7.588132 7.339699 7.878678 23 C 9.258147 7.670881 7.619603 7.537171 7.927588 24 C 8.369438 6.824718 6.587469 6.593312 6.867900 25 C 7.391669 5.626481 5.332364 5.231771 5.558158 26 C 3.299993 2.514539 1.523587 2.534764 2.994771 27 C 3.725343 3.582788 2.532742 3.619712 3.661232 28 C 4.386365 4.722951 3.806979 4.766704 4.653703 29 C 4.687460 5.082116 4.350931 5.121832 5.092828 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627907 33 H 1.081161 2.855710 3.586411 4.860486 5.904842 34 H 4.399741 2.662405 1.921861 2.469287 3.061165 35 H 4.898404 2.735573 2.167468 1.093475 2.153836 36 H 8.125529 5.740513 5.870771 4.948527 5.668797 37 H 8.625999 6.562024 6.816703 6.309097 7.040201 38 H 10.099666 8.346862 8.550976 8.270928 8.856907 39 H 8.616771 7.279864 6.927640 7.069036 7.210620 40 H 6.838777 5.136484 4.613783 4.607234 4.787305 41 H 4.020797 3.824282 2.724741 3.859920 3.813217 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995475 5.073766 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809742 4.220780 45 H 3.299447 1.091384 2.176330 2.732749 4.175980 46 H 6.069880 4.220414 2.783238 2.168476 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025654 2.501337 3.715849 1.402424 22 C 5.975341 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158130 3.762431 2.485271 3.716503 1.401838 26 C 3.860718 6.240579 5.748975 10.280309 6.755404 27 C 4.868145 7.229714 6.544271 10.511037 7.359234 28 C 6.122480 8.522539 7.896951 11.845201 8.738798 29 C 6.573675 8.983948 8.545370 12.896816 9.538314 30 C 5.869250 8.214854 7.958869 12.718919 9.087942 31 C 4.528003 6.853197 6.606905 11.479462 7.760307 32 H 6.769538 7.948969 7.063353 8.907650 7.160200 33 H 5.721095 7.615820 7.214217 11.288827 8.079676 34 H 2.422265 4.169647 3.154449 7.092792 3.767673 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489474 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737474 2.728304 4.581501 2.162681 38 H 6.862880 5.066008 4.646190 2.674068 3.406717 39 H 6.183391 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745233 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515193 8.777078 8.662187 13.614417 9.866042 44 H 3.376304 5.132761 5.001097 9.872150 6.121542 45 H 2.554508 3.921236 3.532272 8.118613 4.475742 46 H 2.763839 4.791486 4.182291 8.565368 5.077942 47 H 2.689287 4.480340 4.393029 9.430389 5.579091 48 H 3.434349 5.703658 5.399135 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029680 9.069762 9.021351 7.911968 6.702059 27 C 8.692685 9.599139 9.350888 8.127877 7.044115 28 C 10.075438 10.982012 10.709317 9.464455 8.405322 29 C 10.838709 11.844933 11.698455 10.508227 9.367735 30 C 10.322965 11.429236 11.445691 10.350133 9.120495 31 C 8.969684 10.099887 10.177892 9.134788 7.873254 32 H 7.943747 8.392745 8.114928 7.343003 6.834414 33 H 9.099082 10.063920 10.120569 9.215927 8.157942 34 H 5.100240 5.994701 5.839509 4.721662 3.527317 35 H 6.800818 8.069982 8.397361 7.540804 6.166297 36 H 2.928254 4.248902 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403367 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243330 9.035128 8.655636 7.380557 6.398126 42 H 11.915978 12.911142 12.735728 11.524913 10.406435 43 H 11.054738 12.213211 12.312601 11.262874 10.000592 44 H 7.088384 8.245467 8.554783 7.776723 6.540888 45 H 5.419406 6.517969 6.812138 6.091190 4.901668 46 H 6.433008 7.420049 7.299394 6.144409 4.914541 47 H 6.774076 7.930508 8.086624 7.124360 5.812864 48 H 7.825880 8.928164 8.927565 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598586 6.415541 7.178362 7.192361 33 H 3.149583 3.674725 4.083347 4.072505 3.594062 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762423 4.039953 4.997051 5.053814 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335318 9.139581 10.509400 11.159078 10.518874 38 H 10.049196 10.624154 12.009249 12.842805 12.381000 39 H 8.133324 8.164095 9.446228 10.582441 10.566430 40 H 5.880809 6.106235 7.444956 8.456410 8.301184 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651385 4.732261 5.437745 5.220764 47 H 4.003935 4.722985 5.634997 5.956009 5.401824 48 H 2.662816 3.187495 3.923647 4.231865 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460275 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028781 4.975152 0.000000 35 H 2.829672 7.117553 4.765315 3.473883 0.000000 36 H 7.851144 8.754382 8.538580 5.212291 5.205247 37 H 9.142133 8.407008 9.278415 5.630308 6.814960 38 H 11.035568 9.153165 10.906529 7.019346 8.938885 39 H 9.428632 7.388992 9.489381 5.009761 8.078509 40 H 7.113391 6.462049 7.567457 2.739396 5.624324 41 H 3.368912 5.261427 4.239375 3.170840 4.520487 42 H 3.389608 7.958017 4.839469 6.929728 6.060680 43 H 2.135774 7.981637 4.095745 6.552526 4.572885 44 H 2.806999 5.154147 2.675761 3.642080 2.556320 45 H 4.104640 4.599777 3.785863 2.555356 3.025010 46 H 4.245928 7.406778 6.246575 2.638701 3.062198 47 H 4.424134 8.587781 6.821951 3.869896 2.512085 48 H 3.062220 7.870178 5.725851 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305337 0.000000 38 H 4.707834 2.456567 0.000000 39 H 6.301756 4.959169 4.305651 0.000000 40 H 4.763611 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801076 10.081911 7.314849 5.415108 42 H 11.087600 12.242199 13.914324 11.557589 9.474944 43 H 9.723910 11.167477 13.133761 11.531368 9.222991 44 H 6.023377 7.103501 9.054783 8.290109 6.096434 45 H 4.826331 5.526192 7.338649 6.660468 4.587223 46 H 5.802892 6.868013 8.444685 6.372257 4.036948 47 H 5.371053 6.958137 8.858603 7.544371 5.157893 48 H 6.700401 8.105628 9.917234 8.081469 5.697094 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772332 0.000000 46 H 3.490484 6.392853 6.056011 4.762065 4.404353 47 H 4.891463 6.869912 5.981671 4.903239 4.822849 48 H 3.550727 5.128708 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507953375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000032 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3162 1675. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1360 251. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 0.000000704 0.000000234 2 9 0.000000315 0.000001104 0.000000684 3 9 -0.000000360 0.000000443 -0.000000117 4 8 -0.000000142 -0.000000026 -0.000000251 5 7 0.000000742 0.000000023 0.000000309 6 7 0.000000801 -0.000000547 0.000000282 7 7 0.000000854 -0.000000397 0.000000292 8 7 -0.000000394 0.000000076 -0.000000005 9 7 -0.000000479 -0.000002088 -0.000001189 10 6 0.000000888 -0.000001010 0.000000474 11 6 0.000000705 -0.000000122 0.000000599 12 6 0.000000576 0.000000042 0.000000331 13 6 0.000000097 0.000000523 0.000000123 14 6 -0.000000119 0.000000627 0.000000160 15 6 -0.000000606 0.000000804 -0.000000040 16 6 0.000000071 0.000000294 0.000000139 17 6 0.000000044 0.000000268 -0.000000004 18 6 0.000000032 -0.000000208 -0.000000173 19 6 -0.000000287 -0.000001814 -0.000000894 20 6 -0.000000233 -0.000000473 -0.000000344 21 6 -0.000000073 -0.000000695 -0.000000509 22 6 -0.000000057 -0.000001100 -0.000000591 23 6 -0.000000420 -0.000001308 -0.000000730 24 6 -0.000000564 -0.000001142 -0.000000867 25 6 -0.000000438 -0.000000753 -0.000000531 26 6 0.000000027 0.000000547 0.000000175 27 6 -0.000000235 0.000000415 0.000000074 28 6 -0.000000269 0.000000573 0.000000217 29 6 -0.000000028 0.000000995 0.000000300 30 6 0.000000106 0.000001128 0.000000579 31 6 0.000000214 0.000000871 0.000000507 32 1 0.000001022 -0.000001073 0.000000200 33 1 0.000000944 0.000000229 0.000000730 34 1 -0.000000225 -0.000000138 -0.000000025 35 1 -0.000000027 0.000000974 0.000000349 36 1 -0.000000001 0.000000190 0.000000144 37 1 0.000000082 -0.000000497 -0.000000157 38 1 -0.000000012 -0.000001237 -0.000000517 39 1 -0.000000609 -0.000001371 -0.000000941 40 1 -0.000000529 -0.000000648 -0.000000565 41 1 -0.000000315 0.000000138 -0.000000165 42 1 -0.000000088 0.000001123 0.000000395 43 1 0.000000216 0.000001438 0.000000740 44 1 0.000000635 0.000000461 0.000000553 45 1 0.000000496 0.000000070 0.000000376 46 1 -0.000000767 0.000000573 -0.000000279 47 1 -0.000000767 0.000001006 -0.000000081 48 1 -0.000000634 0.000001009 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000619 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 0.000000057 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 22 41 DE= 6.23D-11 DEPred=-1.95D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00174 0.00297 0.00321 0.00445 0.00505 Eigenvalues --- 0.00804 0.00971 0.01156 0.01408 0.01633 Eigenvalues --- 0.01809 0.01913 0.02051 0.02077 0.02080 Eigenvalues --- 0.02139 0.02152 0.02180 0.02192 0.02193 Eigenvalues --- 0.02200 0.02211 0.02220 0.02235 0.02240 Eigenvalues --- 0.02250 0.02262 0.02271 0.02295 0.02421 Eigenvalues --- 0.02497 0.02523 0.03270 0.04649 0.04682 Eigenvalues --- 0.04969 0.05178 0.05490 0.05559 0.05591 Eigenvalues --- 0.05848 0.06002 0.06692 0.06916 0.07435 Eigenvalues --- 0.07546 0.08581 0.08604 0.09750 0.12712 Eigenvalues --- 0.14985 0.15622 0.15794 0.15884 0.15956 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16014 Eigenvalues --- 0.16029 0.16074 0.16173 0.16820 0.18425 Eigenvalues --- 0.18981 0.19452 0.20813 0.22037 0.22206 Eigenvalues --- 0.22458 0.22956 0.23290 0.23440 0.23961 Eigenvalues --- 0.24382 0.24676 0.24808 0.24931 0.25045 Eigenvalues --- 0.25106 0.25272 0.25808 0.26075 0.27226 Eigenvalues --- 0.27757 0.29473 0.29867 0.30909 0.31678 Eigenvalues --- 0.33016 0.34046 0.34457 0.34515 0.34565 Eigenvalues --- 0.34690 0.34779 0.34872 0.35327 0.35402 Eigenvalues --- 0.35421 0.35478 0.35487 0.35499 0.35558 Eigenvalues --- 0.35826 0.35912 0.35988 0.36578 0.36988 Eigenvalues --- 0.40321 0.40431 0.41164 0.42073 0.42436 Eigenvalues --- 0.43024 0.44300 0.45518 0.46003 0.46733 Eigenvalues --- 0.46953 0.47021 0.47574 0.47790 0.48107 Eigenvalues --- 0.48294 0.48936 0.49734 0.51635 0.52344 Eigenvalues --- 0.53078 0.54100 0.54895 0.56559 0.59694 Eigenvalues --- 0.63114 0.68315 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.40927837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74473890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 -0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00001 0.00001 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 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0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.903370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993769 10.815512 2.800092 3 9 0 2.388013 9.358656 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090107 6 7 0 2.123540 10.932249 5.938788 7 7 0 2.689361 12.625419 4.551741 8 7 0 -0.489881 7.380822 6.490543 9 7 0 3.765739 4.211889 11.969811 10 6 0 3.042725 11.808924 5.576653 11 6 0 1.465889 12.211282 4.272132 12 6 0 -0.110284 10.434039 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366634 7.119358 3.456405 16 6 0 -1.476254 7.894439 5.808790 17 6 0 -2.183980 7.277413 8.050792 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980456 4.691922 11.259666 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786075 10.908558 23 6 0 2.015121 5.281609 10.386991 24 6 0 2.268597 5.359667 9.011269 25 6 0 1.327912 5.932762 8.170684 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438533 2.108586 32 1 0 4.000726 11.864052 6.076386 33 1 0 0.809899 12.608177 3.509860 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733964 7.070134 8.957617 37 1 0 -1.029329 6.766381 10.479667 38 1 0 0.623684 5.733484 11.974793 39 1 0 3.196905 4.968993 8.608383 40 1 0 1.518700 5.986837 7.104739 41 1 0 1.958577 8.674418 2.424218 42 1 0 0.461080 10.822339 -0.974527 43 1 0 -1.567673 11.481687 0.370865 44 1 0 -0.941767 11.084257 4.839892 45 1 0 -0.250782 10.109813 6.149150 46 1 0 -0.486050 6.498847 3.638393 47 1 0 -2.261366 6.517978 3.635951 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441704 3.878007 5.595182 2.844826 0.000000 6 N 5.932556 5.178539 6.183392 3.081119 1.348558 7 N 7.627046 5.317494 5.639354 4.497266 2.190282 8 N 2.553689 5.261008 7.401287 2.756798 4.375938 9 N 9.342716 12.683198 13.134190 9.003079 10.162474 10 C 7.212735 5.836303 6.158331 4.061089 2.081102 11 C 6.590336 4.010525 5.247919 3.810314 1.344467 12 C 4.083889 3.009822 5.825651 2.419678 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002849 5.874923 2.437504 3.842947 15 C 3.712528 3.805995 5.594902 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920378 18 C 2.540604 6.347050 8.769554 4.067627 5.338469 19 C 8.183045 11.567440 12.235308 7.969158 9.163729 20 C 3.979620 7.630075 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047824 22 C 6.069151 9.946560 11.619017 6.954017 7.956433 23 C 6.759136 10.210598 11.197447 6.756150 7.997358 24 C 6.292586 9.301221 9.891626 5.598239 7.133018 25 C 4.977817 7.982360 8.955257 4.460305 6.109935 26 C 5.261050 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648299 3.654594 28 C 7.588264 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703920 31 C 5.602604 1.352604 4.066224 3.684738 3.674163 32 H 8.000490 6.911404 6.799190 4.784355 3.123217 33 H 6.770902 3.402642 5.061332 4.301733 2.134859 34 H 4.095727 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844082 37 H 4.418990 8.735071 11.356053 6.572380 7.302777 38 H 6.765740 10.809866 12.668622 7.976310 8.807520 39 H 7.118184 9.739668 9.728026 5.785098 7.457366 40 H 4.922084 7.360946 7.943752 3.609400 5.608189 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111402 43 H 7.364789 2.554701 4.507724 5.765582 5.433813 44 H 4.146266 2.310782 6.150722 3.359431 2.072050 45 H 3.494614 3.840860 6.765598 2.718806 2.043684 46 H 4.204257 4.648608 5.471181 2.622919 5.177455 47 H 3.462105 4.386236 6.569879 3.940319 5.954645 48 H 4.608889 3.467648 4.877597 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443764 6.432133 0.000000 9 N 9.177870 11.268267 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955409 0.000000 11 C 2.201402 1.321580 5.663897 11.337277 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409502 2.965171 10.001247 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925862 3.169078 10.357254 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983164 17 C 6.031013 8.037038 2.305437 7.755985 7.346727 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245467 10.393333 6.482126 1.162500 9.107812 20 C 5.632273 7.869122 2.461146 5.389698 6.856544 21 C 6.549678 8.800978 3.730699 4.829857 7.730484 22 C 7.272748 9.523516 4.875030 3.508365 8.346542 23 C 7.192218 9.404057 5.085669 2.591194 8.173198 24 C 6.365128 8.535548 4.248332 3.508817 7.347706 25 C 5.532563 7.729292 2.867773 4.830918 6.648223 26 C 4.016757 4.363155 4.421263 11.334533 4.646424 27 C 4.388658 4.473574 5.177135 11.499837 4.768884 28 C 5.472378 5.046932 6.526385 12.812884 5.613625 29 C 6.164072 5.500199 7.201683 13.904160 6.285836 30 C 5.905932 5.406406 6.683360 13.777534 6.192890 31 C 4.901065 4.857239 5.358596 12.559024 5.422560 32 H 2.100242 2.150325 6.358965 9.661433 1.081913 33 H 3.230183 2.148998 6.156228 12.280286 3.145784 34 H 3.255724 5.040984 1.904535 8.155330 4.397429 35 H 5.083013 6.122873 3.320554 10.940879 6.138149 36 H 6.901058 8.926667 3.349461 7.712912 8.201048 37 H 6.922039 9.126735 4.072057 5.633705 8.127017 38 H 8.106176 10.337674 5.833587 3.491101 9.148712 39 H 6.621123 8.679563 4.888206 3.492273 7.483303 40 H 5.116871 7.208260 2.520878 5.645223 6.209218 41 H 4.180576 4.546516 4.919689 10.691040 4.575844 42 H 7.111243 6.225430 8.275001 14.905527 7.110289 43 H 6.702888 6.075376 7.445079 14.691181 6.961544 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760636 9.208585 3.749923 46 H 5.635320 6.960770 2.985407 9.629144 6.663784 47 H 6.634474 7.915125 3.468624 10.540268 7.739110 48 H 6.076570 6.932349 4.175691 11.318298 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207141 4.782704 4.811486 3.912241 4.669199 18 C 6.670128 4.379778 4.263667 3.667412 4.342863 19 C 10.375949 8.958930 8.918266 8.913417 9.256378 20 C 7.387267 5.359609 5.275727 4.929672 5.473852 21 C 8.380382 6.405417 6.522581 6.142142 6.763100 22 C 9.260050 7.483838 7.588117 7.339694 7.878683 23 C 9.258160 7.670879 7.619604 7.537171 7.927585 24 C 8.369491 6.824744 6.587486 6.593316 6.867891 25 C 7.391722 5.626510 5.332384 5.231776 5.558149 26 C 3.299998 2.514539 1.523586 2.534765 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687461 5.082116 4.350931 5.121834 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633901 31 C 3.659670 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211450 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904853 34 H 4.399756 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125512 5.740499 5.870766 4.948528 5.668805 37 H 8.625923 6.561962 6.816668 6.309085 7.040211 38 H 10.099612 8.346818 8.550952 8.270921 8.856915 39 H 8.616858 7.279911 6.927671 7.069044 7.210606 40 H 6.838871 5.136543 4.613824 4.607244 4.787286 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056878 43 H 4.995468 5.073767 4.697688 5.095533 5.347045 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069893 4.220414 2.783240 2.168477 1.092512 47 H 6.834535 4.706897 3.511135 2.170070 1.092905 48 H 5.863171 4.236810 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715849 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942237 3.762460 2.451105 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280311 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845204 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718922 9.087942 31 C 4.528002 6.853192 6.606903 11.479464 7.760306 32 H 6.769545 7.948970 7.063363 8.907682 7.160215 33 H 5.721092 7.615801 7.214210 11.288841 8.079675 34 H 2.422264 4.169645 3.154447 7.092795 3.767672 35 H 2.118899 4.261974 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862875 5.066012 4.646190 2.674067 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914193 10.608678 43 H 6.515192 8.777074 8.662184 13.614419 9.866041 44 H 3.376296 5.132742 5.001085 9.872147 6.121532 45 H 2.554507 3.921222 3.532263 8.118609 4.475734 46 H 2.763839 4.791492 4.182291 8.565364 5.077941 47 H 2.689289 4.480351 4.393034 9.430387 5.579094 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021352 7.911986 6.702078 27 C 8.692669 9.599126 9.350890 8.127896 7.044135 28 C 10.075423 10.981999 10.709319 9.464473 8.405341 29 C 10.838693 11.844920 11.698456 10.508244 9.367754 30 C 10.322948 11.429222 11.445692 10.350150 9.120513 31 C 8.969666 10.099872 10.177892 9.134804 7.873271 32 H 7.943716 8.392723 8.114956 7.343081 6.834488 33 H 9.099041 10.063888 10.120578 9.215976 8.157990 34 H 5.100225 5.994689 5.839511 4.721680 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655639 7.380577 6.398147 42 H 11.915962 12.911129 12.735730 11.524931 10.406453 43 H 11.054721 12.213197 12.312602 11.262890 10.000608 44 H 7.088345 8.245435 8.554778 7.776745 6.540912 45 H 5.419366 6.517936 6.812133 6.091213 4.901696 46 H 6.433014 7.420054 7.299390 6.144396 4.914527 47 H 6.774093 7.930522 8.086623 7.124344 5.812847 48 H 7.825884 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178340 7.192343 33 H 3.149598 3.674750 4.083372 4.072521 3.594068 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049173 10.624131 12.009227 12.842782 12.380976 39 H 8.133356 8.164128 9.446260 10.582472 10.566460 40 H 5.880847 6.106275 7.444993 8.456445 8.301217 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742136 3.991988 4.930632 4.986986 4.051902 45 H 3.459988 4.486505 5.711441 6.135508 5.431715 46 H 3.321367 3.651393 4.732269 5.437753 5.220770 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231870 3.844204 31 32 33 34 35 31 C 0.000000 32 H 6.460262 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028791 4.975168 0.000000 35 H 2.829673 7.117554 4.765312 3.473882 0.000000 36 H 7.851139 8.754381 8.538556 5.212288 5.205247 37 H 9.142099 8.406937 9.278338 5.630280 6.814945 38 H 11.035544 9.153114 10.906474 7.019327 8.938877 39 H 9.428662 7.389113 9.489462 5.009791 8.078519 40 H 7.113425 6.462168 7.567543 2.739445 5.624335 41 H 3.368912 5.261413 4.239404 3.170840 4.520488 42 H 3.389608 7.957992 4.839485 6.929728 6.060681 43 H 2.135774 7.981619 4.095744 6.552526 4.572886 44 H 2.807003 5.154147 2.675752 3.642079 2.556318 45 H 4.104643 4.599780 3.785859 2.555354 3.025016 46 H 4.245933 7.406780 6.246592 2.638697 3.062198 47 H 4.424136 8.587784 6.821957 3.869894 2.512084 48 H 3.062224 7.870173 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801047 10.081890 7.314884 5.415151 42 H 11.087599 12.242168 13.914301 11.557620 9.474977 43 H 9.723906 11.167444 13.133737 11.531397 9.223023 44 H 6.023356 7.103435 9.054735 8.290150 6.096485 45 H 4.826316 5.526124 7.338600 6.660511 4.587281 46 H 5.802899 6.868024 8.444694 6.372238 4.036922 47 H 5.371066 6.958165 8.858624 7.544346 5.157858 48 H 6.700408 8.105634 9.917239 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478259 5.986990 4.530112 0.000000 45 H 4.562537 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392861 6.056017 4.762065 4.404353 47 H 4.891467 6.869916 5.981673 4.903236 4.822851 48 H 3.550728 5.128713 4.541504 4.411773 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506567473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000033 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3220 429. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 0.000000567 0.000000422 2 9 0.000000416 0.000001051 0.000000715 3 9 -0.000000373 0.000000416 -0.000000096 4 8 -0.000000019 -0.000000152 -0.000000163 5 7 0.000000422 -0.000000277 0.000000675 6 7 0.000000751 -0.000000561 0.000000092 7 7 0.000001191 -0.000000485 0.000000556 8 7 -0.000000049 -0.000000016 -0.000000271 9 7 -0.000000516 -0.000002064 -0.000001235 10 6 0.000000856 -0.000000611 0.000000222 11 6 0.000000930 -0.000000227 0.000000529 12 6 0.000000626 0.000000211 0.000000242 13 6 0.000000095 0.000000390 0.000000298 14 6 -0.000000140 0.000000511 0.000000143 15 6 -0.000000667 0.000000922 -0.000000003 16 6 -0.000000368 0.000000507 0.000000093 17 6 -0.000000208 0.000000294 0.000000011 18 6 -0.000000214 -0.000000033 -0.000000016 19 6 -0.000000322 -0.000001773 -0.000000910 20 6 -0.000000170 -0.000000517 -0.000000445 21 6 -0.000000096 -0.000000710 -0.000000275 22 6 -0.000000196 -0.000001100 -0.000000575 23 6 -0.000000262 -0.000001396 -0.000000725 24 6 -0.000000500 -0.000001108 -0.000000807 25 6 -0.000000374 -0.000000736 -0.000000608 26 6 -0.000000052 0.000000585 0.000000192 27 6 -0.000000093 0.000000337 0.000000031 28 6 -0.000000279 0.000000670 0.000000035 29 6 0.000000026 0.000000952 0.000000323 30 6 0.000000129 0.000001107 0.000000638 31 6 -0.000000051 0.000000998 0.000000447 32 1 0.000000945 -0.000001104 0.000000178 33 1 0.000000872 0.000000296 0.000000627 34 1 -0.000000169 -0.000000116 -0.000000067 35 1 -0.000000024 0.000001028 0.000000332 36 1 -0.000000027 0.000000184 0.000000049 37 1 0.000000085 -0.000000564 -0.000000145 38 1 -0.000000053 -0.000001257 -0.000000516 39 1 -0.000000589 -0.000001343 -0.000000973 40 1 -0.000000468 -0.000000632 -0.000000589 41 1 -0.000000329 0.000000120 -0.000000121 42 1 -0.000000092 0.000001116 0.000000410 43 1 0.000000228 0.000001427 0.000000747 44 1 0.000000542 0.000000486 0.000000587 45 1 0.000000454 0.000000014 0.000000328 46 1 -0.000000707 0.000000561 -0.000000261 47 1 -0.000000719 0.000001036 -0.000000077 48 1 -0.000000628 0.000000998 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000619 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 0.000000051 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 22 42 DE= -5.00D-11 DEPred=-1.90D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00177 0.00286 0.00318 0.00423 0.00562 Eigenvalues --- 0.00797 0.00963 0.01143 0.01418 0.01633 Eigenvalues --- 0.01809 0.01910 0.02046 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02192 0.02193 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02261 0.02271 0.02295 0.02418 Eigenvalues --- 0.02497 0.02520 0.03271 0.04644 0.04686 Eigenvalues --- 0.04912 0.05198 0.05494 0.05562 0.05589 Eigenvalues --- 0.05840 0.06005 0.06694 0.06936 0.07406 Eigenvalues --- 0.07525 0.08584 0.08605 0.09751 0.12729 Eigenvalues --- 0.15127 0.15629 0.15785 0.15858 0.15957 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16075 0.16190 0.16812 0.18330 Eigenvalues --- 0.18948 0.19458 0.20895 0.22031 0.22122 Eigenvalues --- 0.22398 0.22950 0.23281 0.23429 0.23969 Eigenvalues --- 0.24377 0.24702 0.24807 0.24927 0.25056 Eigenvalues --- 0.25100 0.25278 0.25813 0.25990 0.27220 Eigenvalues --- 0.27773 0.29492 0.29897 0.30930 0.31659 Eigenvalues --- 0.32997 0.34102 0.34455 0.34519 0.34569 Eigenvalues --- 0.34679 0.34778 0.34861 0.35329 0.35418 Eigenvalues --- 0.35429 0.35482 0.35496 0.35498 0.35583 Eigenvalues --- 0.35894 0.35952 0.35986 0.36577 0.36973 Eigenvalues --- 0.40284 0.40449 0.41171 0.42061 0.42438 Eigenvalues --- 0.43011 0.44322 0.45517 0.45957 0.46729 Eigenvalues --- 0.46951 0.46986 0.47589 0.47822 0.48104 Eigenvalues --- 0.48281 0.48894 0.49676 0.51477 0.52307 Eigenvalues --- 0.53203 0.54087 0.54861 0.56560 0.59679 Eigenvalues --- 0.63207 0.68280 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.20521178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77191057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 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1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.229821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358645 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111590 11.204811 5.090108 6 7 0 2.123540 10.932243 5.938797 7 7 0 2.689384 12.625397 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211903 11.969810 10 6 0 3.042735 11.808908 5.576661 11 6 0 1.465910 12.211268 4.272127 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193705 4.184745 14 6 0 -1.353014 8.343197 4.379386 15 6 0 -1.366643 7.119365 3.456408 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864780 7.031655 7.769283 19 6 0 2.980462 4.691933 11.259665 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115467 6.359769 10.059214 22 6 0 0.815417 5.786044 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268616 5.359710 9.011273 25 6 0 1.327928 5.932802 8.170689 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978977 28 6 0 1.300798 9.718917 0.666416 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868672 0.796918 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864032 6.076399 33 1 0 0.809928 12.608163 3.509847 34 1 0 0.896687 7.978656 5.329824 35 1 0 -2.211443 8.977893 4.142846 36 1 0 -2.733970 7.070127 8.957615 37 1 0 -1.029361 6.766315 10.479660 38 1 0 0.623656 5.733425 11.974784 39 1 0 3.196938 4.969066 8.608391 40 1 0 1.518730 5.986903 7.104748 41 1 0 1.958571 8.674412 2.424216 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481686 0.370864 44 1 0 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6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235304 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743875 6.049293 21 C 4.695144 8.722186 10.823925 6.068081 7.047845 22 C 6.069150 9.946568 11.619025 6.954025 7.956447 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292587 9.301209 9.891612 5.598224 7.132983 25 C 4.977819 7.982347 8.955244 4.460288 6.109899 26 C 5.261053 2.372395 3.624050 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142459 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911412 6.799208 4.784351 3.123217 33 H 6.770919 3.402654 5.061313 4.301721 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242179 35 H 2.843762 2.286312 6.225412 3.355366 4.110842 36 H 2.447638 7.245060 10.599162 6.036193 6.844089 37 H 4.418989 8.735093 11.356071 6.572401 7.302821 38 H 6.765739 10.809880 12.668635 7.976323 8.807548 39 H 7.118186 9.739647 9.728003 5.785073 7.457312 40 H 4.922088 7.360923 7.943728 3.609366 5.608128 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364791 2.554701 4.507724 5.765582 5.433820 44 H 4.146282 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204253 4.648603 5.471175 2.622918 5.177452 47 H 3.462096 4.386234 6.569878 3.940319 5.954644 48 H 4.608883 3.467643 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443754 6.432123 0.000000 9 N 9.177850 11.268239 7.627241 0.000000 10 C 1.320834 1.357194 5.737810 9.955380 0.000000 11 C 2.201402 1.321580 5.663890 11.337258 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470370 13 C 3.293313 4.409498 2.965170 10.001243 4.286446 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734254 6.925858 3.169080 10.357257 6.777161 16 C 4.712075 6.427648 1.304424 8.888074 5.983159 17 C 6.031011 8.037043 2.305437 7.755987 7.346727 18 C 5.243598 7.367130 1.377548 6.858367 6.549687 19 C 8.245449 10.393308 6.482126 1.162500 9.107785 20 C 5.632262 7.869112 2.461145 5.389698 6.856531 21 C 6.549695 8.800997 3.730703 4.829857 7.730500 22 C 7.272759 9.523528 4.875032 3.508366 8.346551 23 C 7.192201 9.404036 5.085669 2.591193 8.173175 24 C 6.365083 8.535496 4.248329 3.508817 7.347651 25 C 5.532518 7.729243 2.867769 4.830918 6.648170 26 C 4.016765 4.363157 4.421262 11.334529 4.646430 27 C 4.388669 4.473572 5.177134 11.499833 4.768892 28 C 5.472391 5.046934 6.526384 12.812880 5.613636 29 C 6.164085 5.500207 7.201682 13.904156 6.285850 30 C 5.905943 5.406417 6.683359 13.777530 6.192903 31 C 4.901073 4.857247 5.358595 12.559020 5.422570 32 H 2.100242 2.150325 6.358951 9.661397 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255717 5.040970 1.904534 8.155326 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901058 8.926675 3.349461 7.712916 8.201049 37 H 6.922079 9.126782 4.072063 5.633704 8.127060 38 H 8.106202 10.337703 5.833591 3.491101 9.148739 39 H 6.621057 8.679484 4.888202 3.492274 7.483221 40 H 5.116798 7.208182 2.520872 5.645222 6.209137 41 H 4.180585 4.546508 4.919688 10.691035 4.575848 42 H 7.111257 6.225439 8.275000 14.905522 7.110304 43 H 6.702898 6.075390 7.445078 14.691178 6.961558 44 H 3.259875 3.955164 4.079745 10.964753 4.116327 45 H 2.521518 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629149 6.663780 47 H 6.634472 7.915122 3.468625 10.540271 7.739107 48 H 6.076574 6.932348 4.175694 11.318302 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207149 4.782714 4.811490 3.912241 4.669195 18 C 6.670128 4.379783 4.263669 3.667413 4.342863 19 C 10.375932 8.958927 8.918263 8.913417 9.256381 20 C 7.387261 5.359611 5.275727 4.929672 5.473852 21 C 8.380404 6.405439 6.522593 6.142146 6.763097 22 C 9.260065 7.483856 7.588126 7.339697 7.878681 23 C 9.258145 7.670878 7.619602 7.537171 7.927588 24 C 8.369450 6.824725 6.587473 6.593313 6.867898 25 C 7.391682 5.626489 5.332369 5.231772 5.558156 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661234 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687463 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586415 4.860488 5.904847 34 H 4.399743 2.662405 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625970 6.562002 6.816690 6.309093 7.040205 38 H 10.099642 8.346846 8.550967 8.270926 8.856910 39 H 8.616793 7.279878 6.927649 7.069039 7.210617 40 H 6.838804 5.136502 4.613795 4.607237 4.787300 41 H 4.020801 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732749 4.175979 46 H 6.069884 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170070 1.092905 48 H 5.863168 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715849 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798505 24 C 5.541194 4.942240 3.762460 2.451105 2.423843 25 C 4.158131 3.762429 2.485271 3.716503 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511037 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738797 29 C 6.573675 8.983947 8.545369 12.896816 9.538313 30 C 5.869250 8.214853 7.958867 12.718919 9.087941 31 C 4.528002 6.853195 6.606904 11.479461 7.760305 32 H 6.769538 7.948966 7.063351 8.907649 7.160197 33 H 5.721095 7.615814 7.214214 11.288826 8.079673 34 H 2.422265 4.169646 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779968 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125359 6.264160 9.745233 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777076 8.662185 13.614416 9.866041 44 H 3.376303 5.132757 5.001094 9.872148 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182292 8.565369 5.077943 47 H 2.689287 4.480343 4.393031 9.430390 5.579093 48 H 3.434349 5.703659 5.399135 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029673 9.069756 9.021350 7.911972 6.702065 27 C 8.692679 9.599134 9.350887 8.127882 7.044121 28 C 10.075432 10.982006 10.709317 9.464460 8.405327 29 C 10.838703 11.844928 11.698454 10.508231 9.367741 30 C 10.322958 11.429230 11.445690 10.350138 9.120500 31 C 8.969677 10.099881 10.177890 9.134791 7.873258 32 H 7.943729 8.392728 8.114927 7.343019 6.834430 33 H 9.099065 10.063905 10.120567 9.215939 8.157954 34 H 5.100234 5.994696 5.839508 4.721667 3.527323 35 H 6.800816 8.069980 8.397360 7.540806 6.166299 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035123 8.655636 7.380563 6.398132 42 H 11.915972 12.911136 12.735728 11.524918 10.406440 43 H 11.054731 12.213205 12.312600 11.262877 10.000596 44 H 7.088372 8.245456 8.554780 7.776730 6.540896 45 H 5.419391 6.517957 6.812136 6.091197 4.901677 46 H 6.433011 7.420053 7.299395 6.144407 4.914538 47 H 6.774082 7.930514 8.086625 7.124356 5.812859 48 H 7.825882 8.928166 8.927565 7.816006 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615577 5.598581 6.415535 7.178357 7.192359 33 H 3.149590 3.674733 4.083356 4.072513 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335306 9.139571 10.509390 11.159067 10.518862 38 H 10.049187 10.624145 12.009241 12.842796 12.380991 39 H 8.133333 8.164105 9.446238 10.582450 10.566438 40 H 5.880821 6.106248 7.444968 8.456421 8.301194 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732263 5.437746 5.220764 47 H 4.003936 4.722987 5.634999 5.956011 5.401824 48 H 2.662817 3.187498 3.923649 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460273 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975156 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851142 8.754379 8.538573 5.212290 5.205248 37 H 9.142121 8.406977 9.278387 5.630298 6.814955 38 H 11.035559 9.153138 10.906506 7.019338 8.938882 39 H 9.428641 7.389021 9.489403 5.009769 8.078512 40 H 7.113401 6.462081 7.567482 2.739411 5.624328 41 H 3.368912 5.261420 4.239383 3.170841 4.520487 42 H 3.389608 7.958011 4.839477 6.929729 6.060680 43 H 2.135774 7.981635 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675757 3.642079 2.556319 45 H 4.104640 4.599779 3.785861 2.555355 3.025009 46 H 4.245927 7.406776 6.246581 2.638701 3.062198 47 H 4.424134 8.587780 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305345 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801066 10.081903 7.314859 5.415122 42 H 11.087599 12.242188 13.914315 11.557598 9.474954 43 H 9.723908 11.167465 13.133751 11.531376 9.223001 44 H 6.023373 7.103480 9.054767 8.290122 6.096451 45 H 4.826326 5.526168 7.338632 6.660482 4.587242 46 H 5.802895 6.868018 8.444690 6.372253 4.036941 47 H 5.371057 6.958147 8.858610 7.544364 5.157883 48 H 6.700403 8.105630 9.917236 8.081467 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772332 0.000000 46 H 3.490487 6.392854 6.056011 4.762064 4.404353 47 H 4.891466 6.869914 5.981670 4.903238 4.822848 48 H 3.550730 5.128709 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508991668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2434 617. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000076 0.000000700 0.000000233 2 9 0.000000291 0.000001125 0.000000681 3 9 -0.000000388 0.000000440 -0.000000082 4 8 -0.000000165 -0.000000004 -0.000000141 5 7 0.000000758 -0.000000003 0.000000277 6 7 0.000000795 -0.000000616 0.000000351 7 7 0.000000816 -0.000000476 0.000000369 8 7 -0.000000244 0.000000049 -0.000000019 9 7 -0.000000433 -0.000002110 -0.000001143 10 6 0.000000895 -0.000000875 0.000000365 11 6 0.000000843 -0.000000012 0.000000518 12 6 0.000000479 0.000000093 0.000000385 13 6 0.000000062 0.000000387 0.000000138 14 6 -0.000000146 0.000000645 0.000000170 15 6 -0.000000595 0.000000805 -0.000000060 16 6 -0.000000114 0.000000399 0.000000055 17 6 0.000000030 0.000000229 0.000000014 18 6 -0.000000100 -0.000000168 -0.000000102 19 6 -0.000000366 -0.000001776 -0.000000968 20 6 -0.000000229 -0.000000492 -0.000000337 21 6 -0.000000050 -0.000000704 -0.000000410 22 6 -0.000000100 -0.000001097 -0.000000562 23 6 -0.000000399 -0.000001304 -0.000000781 24 6 -0.000000499 -0.000001168 -0.000000818 25 6 -0.000000404 -0.000000777 -0.000000534 26 6 0.000000031 0.000000551 0.000000221 27 6 -0.000000193 0.000000409 0.000000031 28 6 -0.000000232 0.000000588 0.000000152 29 6 -0.000000059 0.000000976 0.000000353 30 6 0.000000123 0.000001141 0.000000533 31 6 0.000000198 0.000000910 0.000000468 32 1 0.000001000 -0.000001097 0.000000205 33 1 0.000000930 0.000000199 0.000000736 34 1 -0.000000190 -0.000000132 -0.000000130 35 1 -0.000000020 0.000000930 0.000000365 36 1 0.000000006 0.000000200 0.000000105 37 1 0.000000080 -0.000000510 -0.000000163 38 1 -0.000000018 -0.000001242 -0.000000536 39 1 -0.000000620 -0.000001354 -0.000000946 40 1 -0.000000517 -0.000000628 -0.000000590 41 1 -0.000000304 0.000000116 -0.000000161 42 1 -0.000000093 0.000001122 0.000000401 43 1 0.000000229 0.000001432 0.000000744 44 1 0.000000633 0.000000456 0.000000585 45 1 0.000000508 0.000000056 0.000000379 46 1 -0.000000761 0.000000555 -0.000000277 47 1 -0.000000756 0.000001022 -0.000000074 48 1 -0.000000636 0.000001011 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000034 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 43 DE= 3.82D-11 DEPred=-9.23D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00175 0.00291 0.00319 0.00439 0.00502 Eigenvalues --- 0.00805 0.00969 0.01157 0.01413 0.01633 Eigenvalues --- 0.01809 0.01914 0.02050 0.02077 0.02080 Eigenvalues --- 0.02139 0.02152 0.02180 0.02192 0.02193 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02271 0.02295 0.02420 Eigenvalues --- 0.02497 0.02523 0.03272 0.04651 0.04684 Eigenvalues --- 0.04956 0.05186 0.05495 0.05563 0.05591 Eigenvalues --- 0.05861 0.06009 0.06698 0.06924 0.07437 Eigenvalues --- 0.07572 0.08584 0.08607 0.09761 0.12725 Eigenvalues --- 0.15079 0.15623 0.15796 0.15883 0.15956 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16014 Eigenvalues --- 0.16031 0.16078 0.16185 0.16806 0.18452 Eigenvalues --- 0.18979 0.19434 0.20808 0.22038 0.22201 Eigenvalues --- 0.22460 0.22960 0.23288 0.23445 0.23966 Eigenvalues --- 0.24365 0.24688 0.24796 0.24936 0.25045 Eigenvalues --- 0.25098 0.25267 0.25809 0.26050 0.27185 Eigenvalues --- 0.27767 0.29484 0.29881 0.30934 0.31670 Eigenvalues --- 0.33030 0.34061 0.34458 0.34516 0.34568 Eigenvalues --- 0.34698 0.34781 0.34862 0.35330 0.35416 Eigenvalues --- 0.35424 0.35478 0.35494 0.35497 0.35577 Eigenvalues --- 0.35861 0.35938 0.35990 0.36577 0.36997 Eigenvalues --- 0.40318 0.40449 0.41194 0.42085 0.42439 Eigenvalues --- 0.43015 0.44317 0.45516 0.46002 0.46731 Eigenvalues --- 0.46951 0.47003 0.47590 0.47797 0.48109 Eigenvalues --- 0.48313 0.48914 0.49692 0.51566 0.52354 Eigenvalues --- 0.53028 0.54118 0.54865 0.56552 0.59679 Eigenvalues --- 0.63189 0.68310 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.03200052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75127113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.594531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993769 10.815511 2.800092 3 9 0 2.388013 9.358656 -0.035171 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111582 11.204816 5.090108 6 7 0 2.123539 10.932249 5.938788 7 7 0 2.689360 12.625420 4.551742 8 7 0 -0.489881 7.380822 6.490543 9 7 0 3.765739 4.211888 11.969810 10 6 0 3.042724 11.808924 5.576654 11 6 0 1.465888 12.211283 4.272133 12 6 0 -0.110284 10.434039 5.116554 13 6 0 -0.055151 9.193703 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366634 7.119358 3.456405 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980457 4.691921 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115449 6.359804 10.059218 22 6 0 0.815433 5.786076 10.908558 23 6 0 2.015121 5.281608 10.386990 24 6 0 2.268596 5.359665 9.011268 25 6 0 1.327911 5.932761 8.170684 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666420 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000725 11.864052 6.076386 33 1 0 0.809897 12.608179 3.509861 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977883 4.142841 36 1 0 -2.733964 7.070136 8.957618 37 1 0 -1.029328 6.766383 10.479667 38 1 0 0.623685 5.733486 11.974793 39 1 0 3.196904 4.968990 8.608382 40 1 0 1.518699 5.986835 7.104739 41 1 0 1.958578 8.674418 2.424219 42 1 0 0.461080 10.822339 -0.974527 43 1 0 -1.567673 11.481686 0.370864 44 1 0 -0.941768 11.084257 4.839891 45 1 0 -0.250784 10.109813 6.149150 46 1 0 -0.486049 6.498848 3.638393 47 1 0 -2.261365 6.517977 3.635951 48 1 0 -1.366064 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241136 4.792783 0.000000 5 N 5.441703 3.878007 5.595182 2.844827 0.000000 6 N 5.932555 5.178539 6.183391 3.081119 1.348558 7 N 7.627045 5.317495 5.639355 4.497266 2.190282 8 N 2.553689 5.261007 7.401288 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162475 10 C 7.212734 5.836303 6.158331 4.061089 2.081102 11 C 6.590335 4.010525 5.247920 3.810315 1.344467 12 C 4.083888 3.009822 5.825651 2.419678 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495100 14 C 2.845560 3.002848 5.874923 2.437505 3.842947 15 C 3.712529 3.805994 5.594903 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334363 9.519322 4.972454 5.920377 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969158 9.163729 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722174 10.823915 6.068070 7.047823 22 C 6.069151 9.946560 11.619017 6.954016 7.956432 23 C 6.759136 10.210597 11.197447 6.756149 7.997358 24 C 6.292586 9.301221 9.891625 5.598239 7.133019 25 C 4.977817 7.982359 8.955257 4.460305 6.109935 26 C 5.261050 2.372395 3.624049 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703920 31 C 5.602603 1.352604 4.066224 3.684738 3.674164 32 H 8.000489 6.911404 6.799190 4.784355 3.123217 33 H 6.770901 3.402643 5.061334 4.301735 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110842 36 H 2.447639 7.245056 10.599162 6.036190 6.844081 37 H 4.418990 8.735070 11.356053 6.572379 7.302776 38 H 6.765740 10.809865 12.668621 7.976309 8.807519 39 H 7.118184 9.739667 9.728026 5.785098 7.457368 40 H 4.922084 7.360946 7.943752 3.609400 5.608191 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111402 43 H 7.364788 2.554701 4.507724 5.765582 5.433813 44 H 4.146265 2.310781 6.150721 3.359431 2.072050 45 H 3.494612 3.840859 6.765598 2.718806 2.043684 46 H 4.204258 4.648607 5.471181 2.622918 5.177455 47 H 3.462106 4.386236 6.569880 3.940319 5.954645 48 H 4.608889 3.467648 4.877597 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443764 6.432133 0.000000 9 N 9.177870 11.268267 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955409 0.000000 11 C 2.201402 1.321580 5.663897 11.337278 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409502 2.965171 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925862 3.169077 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031012 8.037037 2.305437 7.755985 7.346726 18 C 5.243604 7.367134 1.377548 6.858367 6.549695 19 C 8.245467 10.393333 6.482126 1.162500 9.107812 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549677 8.800977 3.730699 4.829857 7.730483 22 C 7.272747 9.523515 4.875029 3.508365 8.346540 23 C 7.192218 9.404057 5.085669 2.591194 8.173198 24 C 6.365129 8.535549 4.248332 3.508817 7.347707 25 C 5.532564 7.729293 2.867773 4.830918 6.648224 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472377 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904159 6.285836 30 C 5.905932 5.406407 6.683360 13.777533 6.192890 31 C 4.901064 4.857239 5.358596 12.559023 5.422560 32 H 2.100242 2.150325 6.358965 9.661433 1.081913 33 H 3.230183 2.148998 6.156229 12.280286 3.145784 34 H 3.255723 5.040984 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138148 36 H 6.901057 8.926666 3.349461 7.712913 8.201047 37 H 6.922037 9.126733 4.072057 5.633705 8.127015 38 H 8.106174 10.337672 5.833587 3.491101 9.148710 39 H 6.621125 8.679565 4.888206 3.492273 7.483305 40 H 5.116873 7.208262 2.520879 5.645223 6.209221 41 H 4.180575 4.546516 4.919689 10.691039 4.575844 42 H 7.111243 6.225430 8.275001 14.905526 7.110289 43 H 6.702888 6.075376 7.445079 14.691181 6.961544 44 H 3.259875 3.955161 4.079741 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960770 2.985407 9.629143 6.663784 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076570 6.932349 4.175691 11.318297 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207140 4.782704 4.811486 3.912241 4.669200 18 C 6.670128 4.379778 4.263667 3.667412 4.342863 19 C 10.375949 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380381 6.405416 6.522581 6.142142 6.763100 22 C 9.260049 7.483838 7.588116 7.339694 7.878682 23 C 9.258160 7.670880 7.619604 7.537170 7.927584 24 C 8.369492 6.824745 6.587486 6.593316 6.867890 25 C 7.391723 5.626511 5.332384 5.231775 5.558148 26 C 3.299999 2.514538 1.523586 2.534765 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766706 4.653708 29 C 4.687462 5.082115 4.350931 5.121834 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633901 31 C 3.659671 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211449 6.628633 7.627907 33 H 1.081161 2.855709 3.586421 4.860490 5.904854 34 H 4.399756 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125510 5.740498 5.870766 4.948528 5.668805 37 H 8.625921 6.561961 6.816667 6.309085 7.040211 38 H 10.099610 8.346818 8.550952 8.270921 8.856915 39 H 8.616860 7.279912 6.927671 7.069044 7.210605 40 H 6.838873 5.136545 4.613824 4.607243 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813221 42 H 5.519624 6.130131 5.434799 6.172638 6.056878 43 H 4.995468 5.073767 4.697688 5.095533 5.347045 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069893 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025658 2.501336 3.715849 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942237 3.762460 2.451105 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479464 7.760305 32 H 6.769545 7.948969 7.063362 8.907682 7.160214 33 H 5.721092 7.615800 7.214210 11.288841 8.079675 34 H 2.422264 4.169644 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862875 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866041 44 H 3.376296 5.132741 5.001085 9.872148 6.121532 45 H 2.554506 3.921221 3.532262 8.118610 4.475734 46 H 2.763839 4.791492 4.182291 8.565362 5.077940 47 H 2.689289 4.480352 4.393034 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911985 6.702078 27 C 8.692669 9.599125 9.350889 8.127896 7.044135 28 C 10.075422 10.981998 10.709319 9.464473 8.405341 29 C 10.838693 11.844919 11.698456 10.508244 9.367753 30 C 10.322947 11.429221 11.445691 10.350150 9.120512 31 C 8.969666 10.099872 10.177892 9.134804 7.873271 32 H 7.943715 8.392722 8.114956 7.343082 6.834489 33 H 9.099040 10.063888 10.120578 9.215977 8.157991 34 H 5.100224 5.994688 5.839510 4.721680 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928262 4.248905 5.272167 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035115 8.655639 7.380577 6.398147 42 H 11.915962 12.911128 12.735730 11.524931 10.406453 43 H 11.054720 12.213196 12.312601 11.262889 10.000608 44 H 7.088345 8.245435 8.554778 7.776746 6.540912 45 H 5.419365 6.517936 6.812134 6.091215 4.901698 46 H 6.433014 7.420054 7.299389 6.144395 4.914526 47 H 6.774093 7.930521 8.086622 7.124343 5.812846 48 H 7.825884 8.928166 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598569 6.415518 7.178340 7.192343 33 H 3.149600 3.674752 4.083374 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335284 9.139550 10.509370 11.159047 10.518840 38 H 10.049172 10.624131 12.009226 12.842781 12.380976 39 H 8.133356 8.164128 9.446260 10.582472 10.566460 40 H 5.880848 6.106275 7.444993 8.456445 8.301217 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742136 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486505 5.711441 6.135508 5.431715 46 H 3.321367 3.651393 4.732269 5.437753 5.220769 47 H 4.003937 4.722989 5.635001 5.956013 5.401826 48 H 2.662818 3.187498 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460262 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028790 4.975169 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851139 8.754380 8.538555 5.212288 5.205248 37 H 9.142099 8.406935 9.278336 5.630279 6.814946 38 H 11.035543 9.153112 10.906473 7.019326 8.938877 39 H 9.428662 7.389115 9.489463 5.009791 8.078519 40 H 7.113425 6.462170 7.567545 2.739445 5.624335 41 H 3.368912 5.261412 4.239405 3.170840 4.520487 42 H 3.389608 7.957992 4.839487 6.929728 6.060680 43 H 2.135774 7.981619 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406779 6.246593 2.638697 3.062198 47 H 4.424135 8.587783 6.821958 3.869894 2.512084 48 H 3.062224 7.870173 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456568 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472513 0.000000 41 H 8.202376 8.801047 10.081889 7.314884 5.415151 42 H 11.087598 12.242168 13.914301 11.557620 9.474977 43 H 9.723906 11.167443 13.133736 11.531396 9.223022 44 H 6.023356 7.103434 9.054735 8.290152 6.096486 45 H 4.826315 5.526123 7.338600 6.660513 4.587283 46 H 5.802899 6.868024 8.444693 6.372236 4.036920 47 H 5.371067 6.958165 8.858624 7.544344 5.157856 48 H 6.700408 8.105634 9.917239 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562537 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392861 6.056016 4.762064 4.404352 47 H 4.891467 6.869917 5.981673 4.903236 4.822851 48 H 3.550728 5.128713 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506852000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000019 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2280 255. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000099 0.000000600 0.000000375 2 9 0.000000396 0.000001067 0.000000702 3 9 -0.000000371 0.000000416 -0.000000094 4 8 -0.000000057 -0.000000107 -0.000000138 5 7 0.000000517 -0.000000223 0.000000600 6 7 0.000000707 -0.000000535 0.000000098 7 7 0.000001153 -0.000000440 0.000000481 8 7 -0.000000079 -0.000000017 -0.000000164 9 7 -0.000000536 -0.000002048 -0.000001250 10 6 0.000000867 -0.000000704 0.000000300 11 6 0.000000881 -0.000000243 0.000000544 12 6 0.000000595 0.000000213 0.000000292 13 6 0.000000093 0.000000389 0.000000268 14 6 -0.000000145 0.000000560 0.000000131 15 6 -0.000000649 0.000000886 -0.000000028 16 6 -0.000000309 0.000000470 0.000000128 17 6 -0.000000117 0.000000255 0.000000015 18 6 -0.000000173 -0.000000038 -0.000000101 19 6 -0.000000109 -0.000001911 -0.000000720 20 6 -0.000000187 -0.000000513 -0.000000427 21 6 -0.000000092 -0.000000705 -0.000000354 22 6 -0.000000336 -0.000001042 -0.000000509 23 6 -0.000000369 -0.000001324 -0.000000820 24 6 -0.000000466 -0.000001101 -0.000000971 25 6 -0.000000439 -0.000000711 -0.000000593 26 6 -0.000000035 0.000000574 0.000000201 27 6 -0.000000133 0.000000356 0.000000049 28 6 -0.000000257 0.000000647 0.000000053 29 6 -0.000000005 0.000000957 0.000000331 30 6 0.000000119 0.000001118 0.000000618 31 6 0.000000013 0.000000972 0.000000460 32 1 0.000000969 -0.000001097 0.000000186 33 1 0.000000885 0.000000275 0.000000643 34 1 -0.000000164 -0.000000119 -0.000000104 35 1 -0.000000029 0.000001000 0.000000342 36 1 -0.000000032 0.000000191 0.000000059 37 1 0.000000086 -0.000000580 -0.000000148 38 1 -0.000000040 -0.000001283 -0.000000497 39 1 -0.000000560 -0.000001338 -0.000000955 40 1 -0.000000463 -0.000000618 -0.000000566 41 1 -0.000000320 0.000000116 -0.000000130 42 1 -0.000000093 0.000001119 0.000000403 43 1 0.000000231 0.000001429 0.000000745 44 1 0.000000567 0.000000477 0.000000599 45 1 0.000000469 0.000000019 0.000000314 46 1 -0.000000722 0.000000559 -0.000000263 47 1 -0.000000730 0.000001032 -0.000000074 48 1 -0.000000633 0.000001001 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000055 Search for a local minimum. Step number 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 22 44 DE= -3.64D-11 DEPred=-8.59D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00173 0.00287 0.00322 0.00419 0.00599 Eigenvalues --- 0.00793 0.00958 0.01135 0.01429 0.01633 Eigenvalues --- 0.01810 0.01912 0.02044 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02178 0.02192 0.02193 Eigenvalues --- 0.02203 0.02211 0.02221 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02272 0.02294 0.02418 Eigenvalues --- 0.02497 0.02519 0.03272 0.04646 0.04688 Eigenvalues --- 0.04890 0.05200 0.05499 0.05563 0.05587 Eigenvalues --- 0.05828 0.06006 0.06700 0.06932 0.07389 Eigenvalues --- 0.07505 0.08579 0.08607 0.09749 0.12732 Eigenvalues --- 0.15148 0.15632 0.15785 0.15861 0.15957 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16015 Eigenvalues --- 0.16029 0.16079 0.16197 0.16801 0.18249 Eigenvalues --- 0.18958 0.19445 0.20986 0.21998 0.22070 Eigenvalues --- 0.22348 0.22957 0.23281 0.23443 0.23973 Eigenvalues --- 0.24349 0.24700 0.24789 0.24930 0.25051 Eigenvalues --- 0.25097 0.25262 0.25813 0.25982 0.27203 Eigenvalues --- 0.27781 0.29489 0.29904 0.30956 0.31657 Eigenvalues --- 0.33000 0.34080 0.34455 0.34516 0.34570 Eigenvalues --- 0.34679 0.34774 0.34851 0.35328 0.35418 Eigenvalues --- 0.35422 0.35483 0.35492 0.35498 0.35583 Eigenvalues --- 0.35895 0.35911 0.35987 0.36559 0.37009 Eigenvalues --- 0.40282 0.40449 0.41286 0.42205 0.42438 Eigenvalues --- 0.43012 0.44300 0.45522 0.45859 0.46716 Eigenvalues --- 0.46952 0.46974 0.47602 0.47803 0.48105 Eigenvalues --- 0.48306 0.48914 0.49674 0.51393 0.52296 Eigenvalues --- 0.53095 0.54103 0.54831 0.56554 0.59677 Eigenvalues --- 0.63297 0.68280 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.27949728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73028355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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-3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00001 -0.00001 -1.55961 D15 2.57805 0.00000 0.00000 -0.00001 -0.00001 2.57803 D16 0.53801 -0.00000 0.00000 -0.00001 -0.00001 0.53799 D17 1.54226 -0.00000 0.00000 -0.00002 -0.00002 1.54224 D18 -0.60328 -0.00000 0.00000 -0.00002 -0.00002 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00002 -0.00002 -2.64334 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 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0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.966653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976953 6.695881 2 9 0 -1.993769 10.815519 2.800094 3 9 0 2.387999 9.358638 -0.035179 4 8 0 1.080970 8.426202 4.480683 5 7 0 1.111593 11.204812 5.090106 6 7 0 2.123540 10.932247 5.938798 7 7 0 2.689391 12.625392 4.551734 8 7 0 -0.489883 7.380832 6.490548 9 7 0 3.765746 4.211901 11.969810 10 6 0 3.042737 11.808908 5.576660 11 6 0 1.465917 12.211263 4.272119 12 6 0 -0.110280 10.434046 5.116550 13 6 0 -0.055154 9.193708 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476256 7.894448 5.808795 17 6 0 -2.183984 7.277410 8.050793 18 6 0 -0.864780 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115475 6.359751 10.059213 22 6 0 0.815409 5.786026 10.908552 23 6 0 2.015124 5.281616 10.386991 24 6 0 2.268624 5.359727 9.011276 25 6 0 1.327936 5.932819 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185948 9.288717 1.978976 28 6 0 1.300795 9.718913 0.666414 29 6 0 0.337342 10.504860 0.054681 30 6 0 -0.781147 10.868671 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864034 6.076401 33 1 0 0.809938 12.608155 3.509835 34 1 0 0.896687 7.978658 5.329824 35 1 0 -2.211443 8.977895 4.142849 36 1 0 -2.733970 7.070128 8.957616 37 1 0 -1.029376 6.766283 10.479658 38 1 0 0.623641 5.733393 11.974781 39 1 0 3.196952 4.969096 8.608396 40 1 0 1.518744 5.986934 7.104753 41 1 0 1.958568 8.674409 2.424214 42 1 0 0.461069 10.822327 -0.974533 43 1 0 -1.567677 11.481686 0.370863 44 1 0 -0.941758 11.084269 4.839885 45 1 0 -0.250783 10.109823 6.149147 46 1 0 -0.486062 6.498854 3.638395 47 1 0 -2.261378 6.517988 3.635961 48 1 0 -1.366080 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441714 3.878012 5.595187 2.844821 0.000000 6 N 5.932557 5.178544 6.183413 3.081122 1.348557 7 N 7.627057 5.317506 5.639352 4.497251 2.190282 8 N 2.553689 5.261007 7.401286 2.756798 4.375933 9 N 9.342717 12.683197 13.134187 9.003077 10.162464 10 C 7.212740 5.836312 6.158348 4.061084 2.081102 11 C 6.590352 4.010535 5.247907 3.810298 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594898 2.957663 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519322 4.972457 5.920387 18 C 2.540604 6.347053 8.769553 4.067628 5.338471 19 C 8.183047 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630076 9.466300 4.743877 6.049297 21 C 4.695143 8.722193 10.823930 6.068088 7.047860 22 C 6.069150 9.946576 11.619029 6.954031 7.956462 23 C 6.759138 10.210598 11.197445 6.756149 7.997351 24 C 6.292588 9.301207 9.891608 5.598220 7.132974 25 C 4.977820 7.982344 8.955239 4.460283 6.109888 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922927 2.342220 3.607779 4.796172 4.703927 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911413 6.799216 4.784352 3.123217 33 H 6.770924 3.402653 5.061301 4.301713 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036194 6.844093 37 H 4.418988 8.735105 11.356080 6.572411 7.302846 38 H 6.765738 10.809890 12.668643 7.976332 8.807570 39 H 7.118187 9.739641 9.727994 5.785065 7.457295 40 H 4.922089 7.360915 7.943717 3.609352 5.608104 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146285 2.310780 6.150719 3.359431 2.072051 45 H 3.494623 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622920 5.177452 47 H 3.462093 4.386235 6.569876 3.940320 5.954644 48 H 4.608882 3.467644 4.877595 3.358659 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443754 6.432122 0.000000 9 N 9.177854 11.268241 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955382 0.000000 11 C 2.201402 1.321580 5.663890 11.337260 2.085684 12 C 2.431923 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409497 2.965170 10.001246 4.286447 14 C 4.606664 5.891342 2.475509 10.044096 5.724267 15 C 5.734256 6.925856 3.169080 10.357258 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983158 17 C 6.031013 8.037046 2.305437 7.755987 7.346729 18 C 5.243600 7.367132 1.377548 6.858368 6.549689 19 C 8.245452 10.393309 6.482127 1.162500 9.107787 20 C 5.632265 7.869114 2.461146 5.389699 6.856533 21 C 6.549711 8.801014 3.730704 4.829858 7.730517 22 C 7.272774 9.523543 4.875033 3.508366 8.346566 23 C 7.192204 9.404037 5.085670 2.591194 8.173177 24 C 6.365073 8.535483 4.248328 3.508818 7.347638 25 C 5.532506 7.729228 2.867768 4.830918 6.648156 26 C 4.016768 4.363155 4.421263 11.334531 4.646432 27 C 4.388675 4.473570 5.177134 11.499835 4.768896 28 C 5.472397 5.046933 6.526384 12.812882 5.613641 29 C 6.164089 5.500206 7.201683 13.904157 6.285854 30 C 5.905946 5.406418 6.683360 13.777532 6.192906 31 C 4.901075 4.857247 5.358596 12.559023 5.422572 32 H 2.100242 2.150325 6.358950 9.661399 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255719 5.040968 1.904534 8.155329 4.397417 35 H 5.083011 6.122875 3.320554 10.940879 6.138148 36 H 6.901060 8.926679 3.349461 7.712917 8.201052 37 H 6.922105 9.126811 4.072066 5.633704 8.127088 38 H 8.106224 10.337728 5.833592 3.491102 9.148763 39 H 6.621037 8.679459 4.888200 3.492274 7.483197 40 H 5.116772 7.208152 2.520869 5.645223 6.209107 41 H 4.180592 4.546505 4.919687 10.691037 4.575852 42 H 7.111262 6.225439 8.275001 14.905524 7.110309 43 H 6.702900 6.075391 7.445079 14.691180 6.961560 44 H 3.259873 3.955166 4.079746 10.964756 4.116326 45 H 2.521515 4.186221 2.760637 9.208589 3.749921 46 H 5.635321 6.960758 2.985411 9.629149 6.663781 47 H 6.634474 7.915120 3.468625 10.540271 7.739107 48 H 6.076577 6.932346 4.175694 11.318303 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965578 2.518957 1.503253 2.479209 17 C 7.207154 4.782717 4.811491 3.912241 4.669193 18 C 6.670130 4.379786 4.263670 3.667413 4.342862 19 C 10.375934 8.958931 8.918265 8.913417 9.256381 20 C 7.387264 5.359615 5.275729 4.929672 5.473852 21 C 8.380420 6.405452 6.522601 6.142148 6.763094 22 C 9.260080 7.483868 7.588132 7.339699 7.878678 23 C 9.258148 7.670882 7.619604 7.537171 7.927588 24 C 8.369439 6.824719 6.587470 6.593312 6.867900 25 C 7.391670 5.626482 5.332365 5.231771 5.558158 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725341 3.582787 2.532741 3.619712 3.661233 28 C 4.386364 4.722951 3.806979 4.766704 4.653704 29 C 4.687459 5.082115 4.350931 5.121833 5.092828 30 C 4.350734 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627907 33 H 1.081161 2.855710 3.586410 4.860486 5.904842 34 H 4.399740 2.662405 1.921861 2.469287 3.061165 35 H 4.898404 2.735573 2.167468 1.093475 2.153836 36 H 8.125528 5.740512 5.870771 4.948527 5.668798 37 H 8.625998 6.562023 6.816702 6.309097 7.040201 38 H 10.099665 8.346862 8.550977 8.270928 8.856907 39 H 8.616772 7.279866 6.927642 7.069037 7.210620 40 H 6.838778 5.136486 4.613784 4.607234 4.787305 41 H 4.020796 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995476 5.073766 4.697688 5.095532 5.347041 44 H 2.718341 1.091187 2.188493 2.809742 4.220780 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069880 4.220414 2.783238 2.168476 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227200 0.000000 21 C 4.719436 3.025654 2.501337 3.715850 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322698 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451106 2.423843 25 C 4.158130 3.762430 2.485271 3.716504 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511038 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573675 8.983948 8.545370 12.896818 9.538314 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760307 32 H 6.769538 7.948967 7.063352 8.907651 7.160199 33 H 5.721095 7.615820 7.214217 11.288828 8.079676 34 H 2.422264 4.169647 3.154448 7.092793 3.767673 35 H 2.118899 4.261975 4.330403 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881642 4.632054 2.674495 3.407323 40 H 3.779967 4.033672 2.685932 4.590964 2.151840 41 H 4.884848 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608678 43 H 6.515193 8.777078 8.662186 13.614418 9.866042 44 H 3.376305 5.132761 5.001098 9.872152 6.121542 45 H 2.554507 3.921235 3.532272 8.118614 4.475743 46 H 2.763839 4.791487 4.182291 8.565369 5.077942 47 H 2.689287 4.480340 4.393029 9.430390 5.579091 48 H 3.434349 5.703658 5.399134 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029680 9.069762 9.021351 7.911969 6.702060 27 C 8.692685 9.599139 9.350888 8.127878 7.044116 28 C 10.075438 10.982012 10.709318 9.464456 8.405322 29 C 10.838709 11.844933 11.698455 10.508227 9.367736 30 C 10.322965 11.429236 11.445691 10.350134 9.120496 31 C 8.969684 10.099887 10.177892 9.134788 7.873255 32 H 7.943745 8.392744 8.114928 7.343004 6.834414 33 H 9.099081 10.063920 10.120569 9.215928 8.157943 34 H 5.100240 5.994702 5.839510 4.721663 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166297 36 H 2.928253 4.248901 5.272171 5.287182 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243330 9.035128 8.655637 7.380558 6.398127 42 H 11.915978 12.911142 12.735729 11.524914 10.406436 43 H 11.054738 12.213211 12.312602 11.262874 10.000593 44 H 7.088384 8.245467 8.554784 7.776725 6.540889 45 H 5.419406 6.517969 6.812139 6.091191 4.901670 46 H 6.433008 7.420050 7.299394 6.144409 4.914541 47 H 6.774076 7.930508 8.086624 7.124359 5.812864 48 H 7.825880 8.928164 8.927565 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615581 5.598586 6.415541 7.178363 7.192363 33 H 3.149582 3.674723 4.083345 4.072504 3.594062 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053814 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335318 9.139581 10.509400 11.159078 10.518873 38 H 10.049196 10.624154 12.009249 12.842805 12.381000 39 H 8.133326 8.164096 9.446229 10.582442 10.566431 40 H 5.880810 6.106236 7.444957 8.456411 8.301185 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651386 4.732262 5.437746 5.220764 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187496 3.923648 4.231865 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460276 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028780 4.975151 0.000000 35 H 2.829672 7.117553 4.765316 3.473882 0.000000 36 H 7.851143 8.754380 8.538580 5.212291 5.205247 37 H 9.142133 8.407005 9.278414 5.630308 6.814959 38 H 11.035568 9.153164 10.906529 7.019347 8.938885 39 H 9.428634 7.388994 9.489382 5.009762 8.078510 40 H 7.113392 6.462050 7.567458 2.739397 5.624325 41 H 3.368912 5.261427 4.239373 3.170840 4.520487 42 H 3.389608 7.958018 4.839468 6.929728 6.060680 43 H 2.135774 7.981638 4.095746 6.552526 4.572885 44 H 2.806999 5.154147 2.675761 3.642080 2.556320 45 H 4.104640 4.599777 3.785863 2.555356 3.025009 46 H 4.245928 7.406778 6.246575 2.638701 3.062198 47 H 4.424134 8.587781 6.821951 3.869896 2.512085 48 H 3.062220 7.870179 5.725851 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305336 0.000000 38 H 4.707833 2.456567 0.000000 39 H 6.301756 4.959169 4.305651 0.000000 40 H 4.763611 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801075 10.081911 7.314850 5.415110 42 H 11.087600 12.242198 13.914324 11.557590 9.474945 43 H 9.723910 11.167477 13.133761 11.531369 9.222992 44 H 6.023376 7.103500 9.054783 8.290111 6.096436 45 H 4.826330 5.526191 7.338649 6.660470 4.587224 46 H 5.802893 6.868013 8.444685 6.372257 4.036949 47 H 5.371054 6.958137 8.858603 7.544371 5.157893 48 H 6.700401 8.105628 9.917234 8.081469 5.697094 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772332 0.000000 46 H 3.490485 6.392853 6.056011 4.762066 4.404353 47 H 4.891464 6.869913 5.981671 4.903239 4.822849 48 H 3.550728 5.128708 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507905364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000032 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 756. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000649 0.000000265 2 9 0.000000315 0.000001101 0.000000689 3 9 -0.000000389 0.000000446 -0.000000096 4 8 -0.000000128 -0.000000043 -0.000000262 5 7 0.000000553 -0.000000058 0.000000288 6 7 0.000000911 -0.000000602 0.000000394 7 7 0.000000824 -0.000000540 0.000000423 8 7 -0.000000312 0.000000074 -0.000000143 9 7 -0.000000485 -0.000002081 -0.000001194 10 6 0.000000889 -0.000000818 0.000000282 11 6 0.000000948 0.000000032 0.000000579 12 6 0.000000525 -0.000000000 0.000000320 13 6 0.000000109 0.000000478 0.000000165 14 6 -0.000000130 0.000000595 0.000000195 15 6 -0.000000597 0.000000822 -0.000000031 16 6 -0.000000063 0.000000411 0.000000029 17 6 -0.000000036 0.000000285 -0.000000012 18 6 -0.000000118 -0.000000201 0.000000022 19 6 -0.000000373 -0.000001766 -0.000000975 20 6 -0.000000203 -0.000000496 -0.000000317 21 6 -0.000000054 -0.000000705 -0.000000453 22 6 0.000000024 -0.000001143 -0.000000620 23 6 -0.000000425 -0.000001303 -0.000000731 24 6 -0.000000550 -0.000001158 -0.000000758 25 6 -0.000000388 -0.000000785 -0.000000516 26 6 0.000000014 0.000000551 0.000000211 27 6 -0.000000156 0.000000388 0.000000010 28 6 -0.000000264 0.000000590 0.000000179 29 6 -0.000000019 0.000000985 0.000000321 30 6 0.000000136 0.000001125 0.000000542 31 6 0.000000122 0.000000935 0.000000486 32 1 0.000000970 -0.000001095 0.000000189 33 1 0.000000906 0.000000220 0.000000717 34 1 -0.000000219 -0.000000146 -0.000000015 35 1 -0.000000021 0.000000977 0.000000346 36 1 0.000000029 0.000000185 0.000000112 37 1 0.000000078 -0.000000492 -0.000000158 38 1 -0.000000009 -0.000001236 -0.000000537 39 1 -0.000000626 -0.000001362 -0.000000935 40 1 -0.000000525 -0.000000639 -0.000000607 41 1 -0.000000313 0.000000129 -0.000000155 42 1 -0.000000090 0.000001117 0.000000408 43 1 0.000000219 0.000001433 0.000000748 44 1 0.000000618 0.000000479 0.000000541 45 1 0.000000493 0.000000066 0.000000412 46 1 -0.000000756 0.000000567 -0.000000279 47 1 -0.000000760 0.000001014 -0.000000079 48 1 -0.000000632 0.000001016 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000049 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 22 45 DE= -3.09D-11 DEPred=-1.97D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00298 0.00321 0.00442 0.00501 Eigenvalues --- 0.00806 0.00969 0.01153 0.01425 0.01634 Eigenvalues --- 0.01809 0.01915 0.02051 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02179 0.02191 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02255 0.02262 0.02271 0.02295 0.02421 Eigenvalues --- 0.02497 0.02525 0.03271 0.04655 0.04685 Eigenvalues --- 0.04964 0.05177 0.05500 0.05561 0.05591 Eigenvalues --- 0.05850 0.06011 0.06703 0.06920 0.07443 Eigenvalues --- 0.07573 0.08582 0.08609 0.09761 0.12725 Eigenvalues --- 0.15051 0.15629 0.15803 0.15882 0.15956 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16015 Eigenvalues --- 0.16027 0.16083 0.16186 0.16804 0.18430 Eigenvalues --- 0.18978 0.19395 0.20829 0.22039 0.22211 Eigenvalues --- 0.22460 0.22977 0.23273 0.23457 0.23966 Eigenvalues --- 0.24347 0.24689 0.24781 0.24948 0.25041 Eigenvalues --- 0.25096 0.25266 0.25809 0.26066 0.27144 Eigenvalues --- 0.27768 0.29487 0.29892 0.30948 0.31671 Eigenvalues --- 0.33020 0.34029 0.34455 0.34514 0.34565 Eigenvalues --- 0.34698 0.34771 0.34856 0.35331 0.35413 Eigenvalues --- 0.35421 0.35477 0.35495 0.35499 0.35572 Eigenvalues --- 0.35853 0.35919 0.35986 0.36567 0.36987 Eigenvalues --- 0.40331 0.40453 0.41231 0.42151 0.42444 Eigenvalues --- 0.43013 0.44312 0.45515 0.46039 0.46752 Eigenvalues --- 0.46951 0.47006 0.47597 0.47790 0.48106 Eigenvalues --- 0.48313 0.48922 0.49677 0.51577 0.52351 Eigenvalues --- 0.52939 0.54141 0.54793 0.56554 0.59663 Eigenvalues --- 0.63262 0.68308 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.66306626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74017312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.798295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090107 6 7 0 2.123540 10.932249 5.938788 7 7 0 2.689361 12.625419 4.551740 8 7 0 -0.489881 7.380822 6.490544 9 7 0 3.765739 4.211888 11.969811 10 6 0 3.042725 11.808924 5.576653 11 6 0 1.465889 12.211282 4.272132 12 6 0 -0.110284 10.434039 5.116554 13 6 0 -0.055151 9.193703 4.184745 14 6 0 -1.353011 8.343191 4.379384 15 6 0 -1.366634 7.119358 3.456405 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183980 7.277413 8.050792 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980457 4.691921 11.259666 20 6 0 0.122771 6.436819 8.679323 21 6 0 -0.115450 6.359801 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386991 24 6 0 2.268597 5.359668 9.011269 25 6 0 1.327912 5.932763 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864053 6.076385 33 1 0 0.809898 12.608177 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733965 7.070134 8.957617 37 1 0 -1.029330 6.766379 10.479667 38 1 0 0.623683 5.733482 11.974793 39 1 0 3.196906 4.968995 8.608383 40 1 0 1.518701 5.986839 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461080 10.822339 -0.974527 43 1 0 -1.567673 11.481687 0.370865 44 1 0 -0.941767 11.084257 4.839892 45 1 0 -0.250782 10.109813 6.149150 46 1 0 -0.486050 6.498847 3.638393 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441704 3.878007 5.595182 2.844827 0.000000 6 N 5.932557 5.178539 6.183392 3.081119 1.348558 7 N 7.627046 5.317494 5.639354 4.497266 2.190282 8 N 2.553689 5.261008 7.401288 2.756798 4.375938 9 N 9.342716 12.683198 13.134190 9.003078 10.162475 10 C 7.212736 5.836303 6.158331 4.061089 2.081102 11 C 6.590336 4.010525 5.247919 3.810315 1.344467 12 C 4.083889 3.009822 5.825651 2.419678 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002849 5.874923 2.437504 3.842947 15 C 3.712528 3.805995 5.594902 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567440 12.235308 7.969158 9.163729 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946560 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997358 24 C 6.292586 9.301221 9.891625 5.598239 7.133018 25 C 4.977817 7.982359 8.955257 4.460305 6.109934 26 C 5.261050 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142453 30 C 6.922923 2.342220 3.607779 4.796172 4.703920 31 C 5.602604 1.352604 4.066224 3.684738 3.674163 32 H 8.000490 6.911404 6.799190 4.784355 3.123217 33 H 6.770902 3.402642 5.061332 4.301734 2.134859 34 H 4.095727 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844082 37 H 4.418990 8.735072 11.356054 6.572381 7.302779 38 H 6.765740 10.809866 12.668622 7.976310 8.807521 39 H 7.118184 9.739667 9.728025 5.785097 7.457365 40 H 4.922084 7.360945 7.943751 3.609399 5.608187 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111402 43 H 7.364789 2.554701 4.507724 5.765582 5.433813 44 H 4.146266 2.310782 6.150722 3.359431 2.072050 45 H 3.494614 3.840859 6.765598 2.718806 2.043684 46 H 4.204257 4.648608 5.471181 2.622918 5.177455 47 H 3.462105 4.386236 6.569879 3.940319 5.954645 48 H 4.608889 3.467648 4.877597 3.358655 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443764 6.432133 0.000000 9 N 9.177870 11.268268 7.627241 0.000000 10 C 1.320834 1.357194 5.737822 9.955409 0.000000 11 C 2.201402 1.321580 5.663897 11.337278 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409502 2.965171 10.001247 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925862 3.169078 10.357254 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983164 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243605 7.367135 1.377548 6.858367 6.549696 19 C 8.245468 10.393334 6.482126 1.162500 9.107813 20 C 5.632273 7.869123 2.461146 5.389698 6.856545 21 C 6.549680 8.800980 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192218 9.404057 5.085669 2.591194 8.173198 24 C 6.365127 8.535548 4.248332 3.508818 7.347705 25 C 5.532563 7.729292 2.867773 4.830918 6.648222 26 C 4.016757 4.363155 4.421263 11.334533 4.646424 27 C 4.388658 4.473574 5.177135 11.499837 4.768884 28 C 5.472378 5.046932 6.526385 12.812884 5.613624 29 C 6.164072 5.500199 7.201683 13.904159 6.285836 30 C 5.905932 5.406406 6.683360 13.777533 6.192890 31 C 4.901064 4.857238 5.358596 12.559024 5.422560 32 H 2.100242 2.150325 6.358965 9.661434 1.081913 33 H 3.230183 2.148998 6.156228 12.280286 3.145784 34 H 3.255724 5.040985 1.904535 8.155330 4.397429 35 H 5.083014 6.122873 3.320554 10.940879 6.138149 36 H 6.901059 8.926668 3.349461 7.712913 8.201049 37 H 6.922041 9.126737 4.072057 5.633705 8.127020 38 H 8.106177 10.337675 5.833587 3.491101 9.148714 39 H 6.621122 8.679562 4.888206 3.492273 7.483301 40 H 5.116869 7.208259 2.520878 5.645223 6.209217 41 H 4.180576 4.546516 4.919689 10.691040 4.575844 42 H 7.111243 6.225429 8.275001 14.905526 7.110289 43 H 6.702888 6.075375 7.445079 14.691181 6.961543 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760636 9.208585 3.749923 46 H 5.635319 6.960770 2.985407 9.629144 6.663784 47 H 6.634474 7.915125 3.468624 10.540268 7.739110 48 H 6.076570 6.932349 4.175691 11.318298 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965574 2.518956 1.503253 2.479210 17 C 7.207141 4.782704 4.811486 3.912241 4.669199 18 C 6.670129 4.379778 4.263668 3.667413 4.342863 19 C 10.375950 8.958930 8.918266 8.913417 9.256377 20 C 7.387267 5.359609 5.275727 4.929672 5.473852 21 C 8.380383 6.405417 6.522582 6.142142 6.763100 22 C 9.260051 7.483839 7.588117 7.339694 7.878682 23 C 9.258160 7.670879 7.619604 7.537170 7.927585 24 C 8.369491 6.824744 6.587486 6.593316 6.867891 25 C 7.391722 5.626510 5.332383 5.231775 5.558148 26 C 3.299998 2.514539 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687461 5.082116 4.350931 5.121834 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633901 31 C 3.659670 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211450 6.628633 7.627907 33 H 1.081161 2.855710 3.586421 4.860489 5.904853 34 H 4.399756 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125512 5.740499 5.870766 4.948528 5.668805 37 H 8.625925 6.561963 6.816669 6.309086 7.040211 38 H 10.099613 8.346819 8.550953 8.270921 8.856915 39 H 8.616857 7.279910 6.927670 7.069044 7.210606 40 H 6.838870 5.136542 4.613823 4.607243 4.787285 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056878 43 H 4.995467 5.073767 4.697688 5.095533 5.347045 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069893 4.220414 2.783240 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942237 3.762460 2.451106 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748974 10.280311 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845204 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718922 9.087942 31 C 4.528002 6.853192 6.606903 11.479464 7.760306 32 H 6.769545 7.948971 7.063363 8.907683 7.160216 33 H 5.721092 7.615801 7.214211 11.288841 8.079676 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914193 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866041 44 H 3.376296 5.132742 5.001085 9.872148 6.121532 45 H 2.554506 3.921222 3.532263 8.118610 4.475734 46 H 2.763839 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480351 4.393034 9.430387 5.579094 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021352 7.911985 6.702078 27 C 8.692669 9.599126 9.350890 8.127895 7.044135 28 C 10.075423 10.981999 10.709319 9.464473 8.405340 29 C 10.838693 11.844920 11.698456 10.508244 9.367753 30 C 10.322948 11.429222 11.445692 10.350150 9.120512 31 C 8.969666 10.099872 10.177892 9.134803 7.873271 32 H 7.943718 8.392725 8.114957 7.343081 6.834488 33 H 9.099042 10.063889 10.120578 9.215975 8.157989 34 H 5.100225 5.994689 5.839511 4.721680 3.527338 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272167 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655639 7.380576 6.398147 42 H 11.915963 12.911129 12.735730 11.524930 10.406452 43 H 11.054721 12.213197 12.312602 11.262889 10.000608 44 H 7.088346 8.245435 8.554778 7.776744 6.540911 45 H 5.419366 6.517936 6.812133 6.091213 4.901696 46 H 6.433014 7.420054 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124344 5.812847 48 H 7.825884 8.928166 8.927561 7.815998 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415518 7.178339 7.192343 33 H 3.149598 3.674750 4.083372 4.072521 3.594068 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335286 9.139552 10.509371 11.159048 10.518841 38 H 10.049173 10.624132 12.009228 12.842783 12.380977 39 H 8.133355 8.164127 9.446259 10.582472 10.566459 40 H 5.880846 6.106274 7.444992 8.456444 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742136 3.991988 4.930632 4.986986 4.051901 45 H 3.459988 4.486505 5.711441 6.135508 5.431715 46 H 3.321367 3.651393 4.732269 5.437753 5.220770 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460262 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028791 4.975168 0.000000 35 H 2.829672 7.117554 4.765311 3.473882 0.000000 36 H 7.851139 8.754383 8.538557 5.212288 5.205247 37 H 9.142100 8.406940 9.278340 5.630280 6.814946 38 H 11.035544 9.153116 10.906476 7.019327 8.938877 39 H 9.428661 7.389112 9.489461 5.009790 8.078519 40 H 7.113424 6.462167 7.567541 2.739443 5.624335 41 H 3.368912 5.261413 4.239404 3.170840 4.520487 42 H 3.389608 7.957991 4.839485 6.929728 6.060681 43 H 2.135774 7.981618 4.095744 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104643 4.599780 3.785858 2.555354 3.025016 46 H 4.245933 7.406780 6.246592 2.638697 3.062198 47 H 4.424136 8.587784 6.821957 3.869894 2.512084 48 H 3.062224 7.870173 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314883 5.415150 42 H 11.087599 12.242169 13.914302 11.557619 9.474976 43 H 9.723906 11.167445 13.133737 11.531396 9.223022 44 H 6.023356 7.103436 9.054736 8.290150 6.096483 45 H 4.826316 5.526125 7.338601 6.660510 4.587279 46 H 5.802898 6.868024 8.444693 6.372238 4.036922 47 H 5.371066 6.958165 8.858624 7.544346 5.157859 48 H 6.700408 8.105634 9.917239 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478259 5.986990 4.530112 0.000000 45 H 4.562537 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392861 6.056017 4.762065 4.404353 47 H 4.891467 6.869916 5.981673 4.903236 4.822851 48 H 3.550727 5.128713 4.541504 4.411773 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506437504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000031 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2066. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1107 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3140 760. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000078 0.000000599 0.000000416 2 9 0.000000418 0.000001056 0.000000706 3 9 -0.000000360 0.000000412 -0.000000104 4 8 -0.000000060 -0.000000130 -0.000000136 5 7 0.000000655 -0.000000274 0.000000773 6 7 0.000000554 -0.000000462 -0.000000095 7 7 0.000001307 -0.000000321 0.000000439 8 7 -0.000000088 0.000000010 -0.000000216 9 7 -0.000000475 -0.000002089 -0.000001196 10 6 0.000000843 -0.000000809 0.000000413 11 6 0.000000644 -0.000000417 0.000000558 12 6 0.000000713 0.000000308 0.000000273 13 6 0.000000109 0.000000419 0.000000290 14 6 -0.000000142 0.000000534 0.000000119 15 6 -0.000000668 0.000000899 -0.000000020 16 6 -0.000000247 0.000000405 0.000000205 17 6 -0.000000186 0.000000286 0.000000012 18 6 -0.000000181 -0.000000011 -0.000000204 19 6 -0.000000501 -0.000001665 -0.000001072 20 6 -0.000000171 -0.000000511 -0.000000444 21 6 -0.000000089 -0.000000735 -0.000000214 22 6 -0.000000093 -0.000001150 -0.000000600 23 6 -0.000000206 -0.000001425 -0.000000680 24 6 -0.000000511 -0.000001113 -0.000000695 25 6 -0.000000314 -0.000000755 -0.000000618 26 6 -0.000000047 0.000000576 0.000000180 27 6 -0.000000142 0.000000351 0.000000072 28 6 -0.000000270 0.000000657 0.000000045 29 6 0.000000000 0.000000962 0.000000320 30 6 0.000000119 0.000001109 0.000000649 31 6 0.000000006 0.000000960 0.000000456 32 1 0.000001004 -0.000001078 0.000000192 33 1 0.000000892 0.000000315 0.000000609 34 1 -0.000000168 -0.000000100 -0.000000104 35 1 -0.000000030 0.000001021 0.000000333 36 1 -0.000000042 0.000000186 0.000000069 37 1 0.000000059 -0.000000574 -0.000000153 38 1 -0.000000073 -0.000001267 -0.000000544 39 1 -0.000000605 -0.000001310 -0.000000977 40 1 -0.000000474 -0.000000612 -0.000000576 41 1 -0.000000327 0.000000122 -0.000000128 42 1 -0.000000091 0.000001118 0.000000402 43 1 0.000000230 0.000001429 0.000000744 44 1 0.000000553 0.000000463 0.000000597 45 1 0.000000455 0.000000020 0.000000278 46 1 -0.000000716 0.000000565 -0.000000260 47 1 -0.000000727 0.000001029 -0.000000077 48 1 -0.000000631 0.000000997 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000066 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 22 46 DE= 6.64D-11 DEPred=-1.80D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00285 0.00326 0.00417 0.00625 Eigenvalues --- 0.00790 0.00957 0.01131 0.01443 0.01635 Eigenvalues --- 0.01810 0.01913 0.02044 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02177 0.02192 0.02193 Eigenvalues --- 0.02204 0.02211 0.02221 0.02236 0.02243 Eigenvalues --- 0.02258 0.02262 0.02275 0.02294 0.02418 Eigenvalues --- 0.02497 0.02520 0.03271 0.04648 0.04690 Eigenvalues --- 0.04881 0.05202 0.05501 0.05563 0.05586 Eigenvalues --- 0.05822 0.06006 0.06706 0.06924 0.07386 Eigenvalues --- 0.07505 0.08593 0.08609 0.09748 0.12738 Eigenvalues --- 0.15156 0.15651 0.15770 0.15857 0.15958 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16016 Eigenvalues --- 0.16033 0.16083 0.16206 0.16801 0.18214 Eigenvalues --- 0.18966 0.19412 0.21007 0.21959 0.22060 Eigenvalues --- 0.22337 0.22970 0.23282 0.23448 0.23975 Eigenvalues --- 0.24328 0.24691 0.24768 0.24944 0.25048 Eigenvalues --- 0.25095 0.25270 0.25814 0.25978 0.27184 Eigenvalues --- 0.27790 0.29494 0.29939 0.30967 0.31660 Eigenvalues --- 0.32983 0.34072 0.34453 0.34513 0.34569 Eigenvalues --- 0.34669 0.34773 0.34847 0.35332 0.35409 Eigenvalues --- 0.35422 0.35475 0.35494 0.35501 0.35568 Eigenvalues --- 0.35857 0.35922 0.35988 0.36601 0.36989 Eigenvalues --- 0.40275 0.40467 0.41217 0.42093 0.42442 Eigenvalues --- 0.43011 0.44288 0.45515 0.45967 0.46735 Eigenvalues --- 0.46951 0.46973 0.47611 0.47798 0.48102 Eigenvalues --- 0.48335 0.48897 0.49635 0.51326 0.52240 Eigenvalues --- 0.53089 0.54120 0.54724 0.56563 0.59690 Eigenvalues --- 0.63402 0.68279 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.41185720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72867574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06204 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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0.00000 0.00000 2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 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D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.661365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976955 6.695882 2 9 0 -1.993769 10.815520 2.800093 3 9 0 2.387997 9.358633 -0.035180 4 8 0 1.080969 8.426204 4.480683 5 7 0 1.111595 11.204812 5.090105 6 7 0 2.123538 10.932249 5.938802 7 7 0 2.689396 12.625388 4.551732 8 7 0 -0.489882 7.380834 6.490549 9 7 0 3.765747 4.211900 11.969809 10 6 0 3.042738 11.808907 5.576664 11 6 0 1.465923 12.211260 4.272115 12 6 0 -0.110280 10.434049 5.116549 13 6 0 -0.055154 9.193709 4.184745 14 6 0 -1.353016 8.343202 4.379389 15 6 0 -1.366647 7.119368 3.456412 16 6 0 -1.476256 7.894451 5.808796 17 6 0 -2.183984 7.277411 8.050794 18 6 0 -0.864779 7.031658 7.769285 19 6 0 2.980463 4.691931 11.259665 20 6 0 0.122770 6.436822 8.679325 21 6 0 -0.115478 6.359742 10.059212 22 6 0 0.815405 5.786016 10.908551 23 6 0 2.015125 5.281615 10.386991 24 6 0 2.268629 5.359736 9.011278 25 6 0 1.327940 5.932828 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288715 1.978975 28 6 0 1.300793 9.718910 0.666413 29 6 0 0.337340 10.504857 0.054680 30 6 0 -0.781148 10.868670 0.796915 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864033 6.076407 33 1 0 0.809947 12.608149 3.509827 34 1 0 0.896686 7.978660 5.329824 35 1 0 -2.211444 8.977897 4.142850 36 1 0 -2.733970 7.070130 8.957617 37 1 0 -1.029383 6.766266 10.479657 38 1 0 0.623634 5.733375 11.974779 39 1 0 3.196960 4.969113 8.608398 40 1 0 1.518752 5.986951 7.104756 41 1 0 1.958566 8.674407 2.424214 42 1 0 0.461067 10.822323 -0.974535 43 1 0 -1.567678 11.481685 0.370861 44 1 0 -0.941757 11.084273 4.839884 45 1 0 -0.250784 10.109826 6.149146 46 1 0 -0.486064 6.498855 3.638396 47 1 0 -2.261380 6.517990 3.635963 48 1 0 -1.366082 7.427764 2.408087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917009 0.000000 3 F 8.710087 5.418594 0.000000 4 O 4.634099 4.241135 4.792783 0.000000 5 N 5.441714 3.878013 5.595188 2.844819 0.000000 6 N 5.932555 5.178546 6.183419 3.081123 1.348557 7 N 7.627058 5.317509 5.639352 4.497247 2.190282 8 N 2.553689 5.261009 7.401285 2.756798 4.375932 9 N 9.342717 12.683199 13.134186 9.003078 10.162465 10 C 7.212738 5.836315 6.158354 4.061082 2.081102 11 C 6.590354 4.010537 5.247904 3.810293 1.344467 12 C 4.083903 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495098 14 C 2.845559 3.002849 5.874921 2.437505 3.842946 15 C 3.712520 3.805992 5.594898 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930196 4.262861 17 C 1.713002 6.334371 9.519321 4.972457 5.920389 18 C 2.540604 6.347055 8.769553 4.067628 5.338472 19 C 8.183047 11.567441 12.235304 7.969157 9.163721 20 C 3.979620 7.630079 9.466300 4.743878 6.049298 21 C 4.695143 8.722199 10.823932 6.068092 7.047868 22 C 6.069150 9.946580 11.619031 6.954034 7.956469 23 C 6.759138 10.210600 11.197444 6.756150 7.997352 24 C 6.292589 9.301206 9.891604 5.598218 7.132969 25 C 4.977820 7.982343 8.955235 4.460280 6.109882 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418431 3.621596 2.346622 2.648299 3.654598 28 C 7.588265 4.075449 1.343147 4.033369 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142462 30 C 6.922927 2.342220 3.607779 4.796172 4.703929 31 C 5.602609 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911416 6.799224 4.784352 3.123217 33 H 6.770928 3.402656 5.061292 4.301706 2.134859 34 H 4.095728 4.775149 5.736863 0.977392 3.242177 35 H 2.843760 2.286316 6.225412 3.355366 4.110843 36 H 2.447637 7.245064 10.599160 6.036194 6.844094 37 H 4.418988 8.735114 11.356085 6.572417 7.302859 38 H 6.765738 10.809896 12.668646 7.976337 8.807580 39 H 7.118188 9.739638 9.727988 5.785061 7.457284 40 H 4.922090 7.360911 7.943710 3.609345 5.608090 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111411 43 H 7.364794 2.554701 4.507724 5.765582 5.433822 44 H 4.146288 2.310780 6.150719 3.359431 2.072051 45 H 3.494624 3.840854 6.765600 2.718808 2.043683 46 H 4.204250 4.648604 5.471172 2.622921 5.177452 47 H 3.462092 4.386235 6.569875 3.940321 5.954644 48 H 4.608881 3.467644 4.877594 3.358660 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432120 0.000000 9 N 9.177854 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955379 0.000000 11 C 2.201402 1.321580 5.663889 11.337259 2.085684 12 C 2.431922 3.599885 3.369584 10.035233 3.470369 13 C 3.293317 4.409496 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475509 10.044096 5.724267 15 C 5.734257 6.925855 3.169080 10.357257 6.777162 16 C 4.712073 6.427646 1.304424 8.888074 5.983157 17 C 6.031011 8.037047 2.305437 7.755987 7.346727 18 C 5.243598 7.367132 1.377548 6.858368 6.549686 19 C 8.245452 10.393307 6.482126 1.162500 9.107785 20 C 5.632264 7.869113 2.461146 5.389699 6.856531 21 C 6.549717 8.801021 3.730705 4.829857 7.730522 22 C 7.272780 9.523549 4.875034 3.508365 8.346571 23 C 7.192204 9.404035 5.085670 2.591193 8.173174 24 C 6.365066 8.535472 4.248328 3.508818 7.347628 25 C 5.532497 7.729218 2.867767 4.830918 6.648145 26 C 4.016771 4.363156 4.421263 11.334532 4.646435 27 C 4.388680 4.473570 5.177134 11.499835 4.768900 28 C 5.472402 5.046934 6.526383 12.812881 5.613646 29 C 6.164094 5.500209 7.201683 13.904158 6.285860 30 C 5.905950 5.406421 6.683360 13.777533 6.192911 31 C 4.901078 4.857249 5.358596 12.559024 5.422576 32 H 2.100242 2.150325 6.358947 9.661395 1.081913 33 H 3.230183 2.148998 6.156223 12.280271 3.145784 34 H 3.255719 5.040964 1.904534 8.155330 4.397416 35 H 5.083011 6.122876 3.320554 10.940879 6.138149 36 H 6.901057 8.926680 3.349462 7.712917 8.201049 37 H 6.922116 9.126824 4.072068 5.633703 8.127099 38 H 8.106233 10.337738 5.833594 3.491101 9.148772 39 H 6.621025 8.679442 4.888199 3.492274 7.483180 40 H 5.116756 7.208133 2.520867 5.645222 6.209088 41 H 4.180597 4.546504 4.919686 10.691037 4.575856 42 H 7.111267 6.225442 8.275000 14.905524 7.110315 43 H 6.702904 6.075395 7.445079 14.691181 6.961565 44 H 3.259872 3.955167 4.079749 10.964760 4.116326 45 H 2.521513 4.186220 2.760638 9.208593 3.749920 46 H 5.635323 6.960757 2.985411 9.629149 6.663781 47 H 6.634474 7.915120 3.468625 10.540270 7.739107 48 H 6.076578 6.932346 4.175694 11.318303 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380373 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883552 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965579 2.518957 1.503253 2.479209 17 C 7.207156 4.782719 4.811491 3.912241 4.669192 18 C 6.670131 4.379788 4.263671 3.667413 4.342861 19 C 10.375933 8.958933 8.918267 8.913418 9.256380 20 C 7.387265 5.359618 5.275730 4.929672 5.473851 21 C 8.380428 6.405460 6.522605 6.142149 6.763093 22 C 9.260087 7.483875 7.588136 7.339700 7.878677 23 C 9.258148 7.670885 7.619606 7.537172 7.927587 24 C 8.369431 6.824718 6.587468 6.593312 6.867901 25 C 7.391662 5.626479 5.332363 5.231770 5.558160 26 C 3.299991 2.514539 1.523586 2.534764 2.994771 27 C 3.725338 3.582787 2.532741 3.619712 3.661232 28 C 4.386361 4.722951 3.806979 4.766704 4.653703 29 C 4.687459 5.082116 4.350931 5.121833 5.092827 30 C 4.350735 4.392972 3.848370 4.420310 4.633896 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457197 5.211452 6.628631 7.627908 33 H 1.081161 2.855711 3.586407 4.860485 5.904839 34 H 4.399737 2.662406 1.921862 2.469286 3.061165 35 H 4.898405 2.735573 2.167468 1.093475 2.153836 36 H 8.125531 5.740514 5.870771 4.948527 5.668797 37 H 8.626012 6.562035 6.816709 6.309099 7.040199 38 H 10.099676 8.346872 8.550982 8.270930 8.856905 39 H 8.616759 7.279861 6.927638 7.069036 7.210622 40 H 6.838762 5.136477 4.613778 4.607233 4.787308 41 H 4.020791 3.824282 2.724741 3.859920 3.813217 42 H 5.519622 6.130131 5.434799 6.172637 6.056872 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718342 1.091187 2.188493 2.809744 4.220781 45 H 3.299447 1.091383 2.176330 2.732748 4.175980 46 H 6.069878 4.220415 2.783239 2.168477 1.092512 47 H 6.834529 4.706897 3.511134 2.170070 1.092905 48 H 5.863163 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719437 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942243 3.762461 2.451105 2.423843 25 C 4.158130 3.762431 2.485272 3.716503 1.401838 26 C 3.860719 6.240580 5.748976 10.280310 6.755405 27 C 4.868144 7.229714 6.544271 10.511038 7.359234 28 C 6.122480 8.522539 7.896950 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214855 7.958870 12.718921 9.087944 31 C 4.528004 6.853197 6.606906 11.479465 7.760309 32 H 6.769535 7.948964 7.063349 8.907647 7.160195 33 H 5.721096 7.615823 7.214218 11.288828 8.079677 34 H 2.422264 4.169647 3.154449 7.092794 3.767674 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825913 2.737471 2.728304 4.581500 2.162681 38 H 6.862880 5.066006 4.646190 2.674067 3.406717 39 H 6.183391 5.881643 4.632054 2.674494 3.407323 40 H 3.779966 4.033674 2.685932 4.590963 2.151840 41 H 4.884847 7.125357 6.264159 9.745234 6.892267 42 H 7.638013 10.050834 9.621923 13.914191 10.608679 43 H 6.515194 8.777080 8.662188 13.614419 9.866044 44 H 3.376307 5.132765 5.001101 9.872155 6.121546 45 H 2.554508 3.921237 3.532274 8.118618 4.475746 46 H 2.763838 4.791485 4.182290 8.565368 5.077941 47 H 2.689287 4.480339 4.393028 9.430389 5.579090 48 H 3.434349 5.703657 5.399134 10.233653 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029684 9.069766 9.021352 7.911967 6.702058 27 C 8.692688 9.599142 9.350889 8.127876 7.044113 28 C 10.075441 10.982014 10.709318 9.464453 8.405319 29 C 10.838713 11.844936 11.698456 10.508225 9.367734 30 C 10.322969 11.429240 11.445692 10.350133 9.120494 31 C 8.969689 10.099891 10.177894 9.134787 7.873253 32 H 7.943749 8.392748 8.114924 7.342992 6.834402 33 H 9.099090 10.063927 10.120570 9.215921 8.157935 34 H 5.100244 5.994705 5.839511 4.721662 3.527315 35 H 6.800819 8.069983 8.397361 7.540804 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403367 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243333 9.035131 8.655637 7.380555 6.398123 42 H 11.915981 12.911145 12.735730 11.524912 10.406433 43 H 11.054743 12.213216 12.312603 11.262873 10.000591 44 H 7.088393 8.245476 8.554788 7.776724 6.540888 45 H 5.419415 6.517977 6.812143 6.091190 4.901667 46 H 6.433006 7.420048 7.299394 6.144411 4.914542 47 H 6.774073 7.930505 8.086624 7.124362 5.812867 48 H 7.825879 8.928163 8.927565 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615585 5.598592 6.415549 7.178371 7.192369 33 H 3.149577 3.674714 4.083337 4.072498 3.594060 34 H 3.193276 3.609446 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024600 9.210835 37 H 8.335324 9.139586 10.509405 11.159084 10.518880 38 H 10.049201 10.624158 12.009254 12.842810 12.381006 39 H 8.133322 8.164091 9.446224 10.582437 10.566427 40 H 5.880805 6.106230 7.444951 8.456405 8.301180 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651386 4.732261 5.437745 5.220763 47 H 4.003935 4.722985 5.634997 5.956009 5.401823 48 H 2.662817 3.187496 3.923647 4.231865 3.844198 31 32 33 34 35 31 C 0.000000 32 H 6.460280 0.000000 33 H 3.094276 4.161989 0.000000 34 H 4.431066 5.028779 4.975147 0.000000 35 H 2.829674 7.117554 4.765318 3.473882 0.000000 36 H 7.851144 8.754376 8.538584 5.212291 5.205246 37 H 9.142140 8.407015 9.278430 5.630313 6.814961 38 H 11.035574 9.153172 10.906541 7.019351 8.938887 39 H 9.428630 7.388975 9.489369 5.009759 8.078509 40 H 7.113387 6.462030 7.567443 2.739390 5.624323 41 H 3.368912 5.261432 4.239364 3.170839 4.520487 42 H 3.389608 7.958026 4.839463 6.929728 6.060682 43 H 2.135774 7.981644 4.095746 6.552525 4.572887 44 H 2.807000 5.154146 2.675764 3.642081 2.556322 45 H 4.104640 4.599775 3.785864 2.555357 3.025008 46 H 4.245928 7.406779 6.246571 2.638702 3.062198 47 H 4.424134 8.587782 6.821949 3.869896 2.512085 48 H 3.062220 7.870181 5.725847 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305331 0.000000 38 H 4.707831 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763614 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801080 10.081914 7.314845 5.415102 42 H 11.087600 12.242204 13.914329 11.557585 9.474939 43 H 9.723911 11.167484 13.133767 11.531365 9.222988 44 H 6.023380 7.103514 9.054794 8.290107 6.096429 45 H 4.826332 5.526205 7.338660 6.660465 4.587216 46 H 5.802892 6.868010 8.444683 6.372260 4.036953 47 H 5.371052 6.958132 8.858598 7.544375 5.157899 48 H 6.700400 8.105627 9.917233 8.081470 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772332 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891464 6.869912 5.981671 4.903240 4.822848 48 H 3.550728 5.128708 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507581989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000039 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2438 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1634 132. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000607 0.000000297 2 9 0.000000337 0.000001083 0.000000706 3 9 -0.000000385 0.000000448 -0.000000109 4 8 -0.000000079 -0.000000072 -0.000000366 5 7 0.000000410 0.000000004 0.000000253 6 7 0.000001066 -0.000000665 0.000000521 7 7 0.000000704 -0.000000620 0.000000418 8 7 -0.000000288 0.000000048 -0.000000160 9 7 -0.000000511 -0.000002069 -0.000001222 10 6 0.000000881 -0.000000768 0.000000223 11 6 0.000001067 0.000000116 0.000000564 12 6 0.000000540 -0.000000110 0.000000243 13 6 0.000000157 0.000000542 0.000000193 14 6 -0.000000108 0.000000518 0.000000211 15 6 -0.000000613 0.000000855 0.000000001 16 6 -0.000000184 0.000000475 -0.000000037 17 6 -0.000000030 0.000000334 -0.000000090 18 6 -0.000000118 -0.000000263 0.000000225 19 6 -0.000000242 -0.000001834 -0.000000860 20 6 -0.000000211 -0.000000469 -0.000000355 21 6 -0.000000071 -0.000000690 -0.000000517 22 6 -0.000000032 -0.000001105 -0.000000636 23 6 -0.000000449 -0.000001301 -0.000000707 24 6 -0.000000592 -0.000001128 -0.000000870 25 6 -0.000000405 -0.000000777 -0.000000507 26 6 0.000000020 0.000000551 0.000000194 27 6 -0.000000113 0.000000369 -0.000000018 28 6 -0.000000316 0.000000605 0.000000200 29 6 0.000000033 0.000000982 0.000000298 30 6 0.000000150 0.000001113 0.000000561 31 6 0.000000040 0.000000963 0.000000477 32 1 0.000000952 -0.000001099 0.000000184 33 1 0.000000928 0.000000218 0.000000752 34 1 -0.000000249 -0.000000164 0.000000092 35 1 -0.000000017 0.000001024 0.000000333 36 1 0.000000040 0.000000171 0.000000115 37 1 0.000000086 -0.000000491 -0.000000153 38 1 -0.000000010 -0.000001232 -0.000000517 39 1 -0.000000610 -0.000001378 -0.000000939 40 1 -0.000000522 -0.000000655 -0.000000612 41 1 -0.000000333 0.000000144 -0.000000147 42 1 -0.000000090 0.000001114 0.000000415 43 1 0.000000209 0.000001435 0.000000751 44 1 0.000000590 0.000000498 0.000000516 45 1 0.000000473 0.000000073 0.000000449 46 1 -0.000000744 0.000000576 -0.000000278 47 1 -0.000000755 0.000001009 -0.000000084 48 1 -0.000000629 0.000001015 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000071 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 22 47 DE= -2.41D-11 DEPred=-2.66D-11 R= 9.06D-01 Trust test= 9.06D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00300 0.00323 0.00444 0.00503 Eigenvalues --- 0.00807 0.00969 0.01151 0.01437 0.01635 Eigenvalues --- 0.01809 0.01916 0.02052 0.02080 0.02081 Eigenvalues --- 0.02139 0.02153 0.02178 0.02191 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02260 0.02264 0.02274 0.02296 0.02421 Eigenvalues --- 0.02497 0.02529 0.03269 0.04660 0.04688 Eigenvalues --- 0.04964 0.05172 0.05502 0.05561 0.05591 Eigenvalues --- 0.05845 0.06017 0.06709 0.06914 0.07445 Eigenvalues --- 0.07590 0.08583 0.08608 0.09764 0.12726 Eigenvalues --- 0.15037 0.15641 0.15796 0.15880 0.15957 Eigenvalues --- 0.16000 0.16001 0.16003 0.16013 0.16016 Eigenvalues --- 0.16030 0.16087 0.16189 0.16798 0.18432 Eigenvalues --- 0.18981 0.19357 0.20835 0.22039 0.22213 Eigenvalues --- 0.22468 0.22995 0.23265 0.23468 0.23967 Eigenvalues --- 0.24330 0.24685 0.24767 0.24961 0.25037 Eigenvalues --- 0.25094 0.25265 0.25810 0.26090 0.27108 Eigenvalues --- 0.27776 0.29495 0.29919 0.30957 0.31681 Eigenvalues --- 0.33019 0.33993 0.34455 0.34512 0.34565 Eigenvalues --- 0.34713 0.34765 0.34850 0.35333 0.35406 Eigenvalues --- 0.35421 0.35469 0.35495 0.35501 0.35572 Eigenvalues --- 0.35840 0.35920 0.35986 0.36606 0.36978 Eigenvalues --- 0.40358 0.40457 0.41222 0.42123 0.42441 Eigenvalues --- 0.43005 0.44300 0.45513 0.45988 0.46748 Eigenvalues --- 0.46949 0.46989 0.47600 0.47786 0.48105 Eigenvalues --- 0.48332 0.48898 0.49615 0.51569 0.52327 Eigenvalues --- 0.52911 0.54172 0.54722 0.56567 0.59657 Eigenvalues --- 0.63335 0.68346 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.20003847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73837875D-03 Quartic linear search produced a step of -0.25104. Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 -0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 -0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 -0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 -0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 -0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 -0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 -0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R26 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 -0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 -0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 -0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 -0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R40 2.61842 -0.00000 -0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63640 -0.00000 0.00000 -0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 -0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 -0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 -0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 -0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 -0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 -0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 -0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 -0.00000 0.00000 1.92616 A27 1.94618 0.00000 -0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 -0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 -0.00000 -0.00000 0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 -0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 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0.00000 2.09374 A58 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 -0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 0.00000 2.09975 A63 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A64 2.08295 0.00000 -0.00000 0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 -0.00000 0.00000 2.09161 A66 2.10025 0.00000 -0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 -0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 -0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 -0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 -0.00000 0.00000 0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 0.00000 2.08268 A82 2.05322 0.00000 -0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 -0.00000 0.00000 -3.11314 D5 1.28128 -0.00000 -0.00000 -0.00000 -0.00000 1.28128 D6 -0.82323 0.00000 -0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 -0.00000 -0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 -0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 -0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 -0.00000 0.00000 0.00000 0.04389 D14 -1.55961 0.00000 0.00000 0.00000 0.00001 -1.55961 D15 2.57803 0.00000 0.00000 0.00000 0.00001 2.57804 D16 0.53799 0.00000 0.00000 0.00000 0.00001 0.53800 D17 1.54224 0.00000 0.00000 -0.00000 0.00000 1.54224 D18 -0.60331 0.00000 0.00001 0.00000 0.00001 -0.60330 D19 -2.64334 0.00000 0.00001 0.00000 0.00001 -2.64334 D20 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 -0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 -0.00000 -0.00000 -0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 -0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 -0.00000 0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11037 0.00000 0.00000 -0.00000 -0.00000 -1.11037 D35 1.00324 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13812 0.00000 0.00000 -0.00000 -0.00000 -1.13812 D37 0.97792 -0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05474 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 -0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 -0.00000 0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01167 -0.00000 -0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 -0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 -0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 -0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 -0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 -0.00000 -0.00000 -0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36330 -0.00000 -0.00000 -0.00001 -0.00001 2.36329 D64 -0.80570 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0.00000 -0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 -0.00000 0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 -0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.663356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976965 6.695885 2 9 0 -1.993771 10.815514 2.800091 3 9 0 2.388002 9.358641 -0.035179 4 8 0 1.080970 8.426202 4.480682 5 7 0 1.111591 11.204812 5.090107 6 7 0 2.123537 10.932247 5.938801 7 7 0 2.689388 12.625394 4.551738 8 7 0 -0.489883 7.380829 6.490547 9 7 0 3.765745 4.211894 11.969807 10 6 0 3.042734 11.808909 5.576665 11 6 0 1.465915 12.211264 4.272122 12 6 0 -0.110282 10.434046 5.116549 13 6 0 -0.055153 9.193707 4.184744 14 6 0 -1.353014 8.343198 4.379387 15 6 0 -1.366644 7.119364 3.456411 16 6 0 -1.476256 7.894449 5.808794 17 6 0 -2.183980 7.277423 8.050797 18 6 0 -0.864778 7.031660 7.769286 19 6 0 2.980462 4.691926 11.259663 20 6 0 0.122770 6.436823 8.679324 21 6 0 -0.115474 6.359751 10.059213 22 6 0 0.815410 5.786024 10.908551 23 6 0 2.015124 5.281613 10.386990 24 6 0 2.268623 5.359724 9.011275 25 6 0 1.327936 5.932819 8.170692 26 6 0 0.069551 9.646426 2.735327 27 6 0 1.185950 9.288718 1.978975 28 6 0 1.300796 9.718914 0.666414 29 6 0 0.337342 10.504859 0.054680 30 6 0 -0.781148 10.868668 0.796915 31 6 0 -0.894117 10.438531 2.108583 32 1 0 4.000730 11.864035 6.076406 33 1 0 0.809936 12.608156 3.509837 34 1 0 0.896687 7.978658 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733965 7.070149 8.957623 37 1 0 -1.029375 6.766283 10.479659 38 1 0 0.623642 5.733390 11.974780 39 1 0 3.196951 4.969093 8.608394 40 1 0 1.518743 5.986934 7.104753 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461070 10.822326 -0.974534 43 1 0 -1.567679 11.481681 0.370860 44 1 0 -0.941760 11.084268 4.839881 45 1 0 -0.250788 10.109823 6.149145 46 1 0 -0.486059 6.498853 3.638395 47 1 0 -2.261375 6.517984 3.635962 48 1 0 -1.366079 7.427759 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792784 0.000000 5 N 5.441703 3.878015 5.595188 2.844822 0.000000 6 N 5.932545 5.178547 6.183414 3.081122 1.348558 7 N 7.627046 5.317510 5.639354 4.497251 2.190282 8 N 2.553689 5.261008 7.401288 2.756799 4.375934 9 N 9.342717 12.683198 13.134187 9.003077 10.162466 10 C 7.212728 5.836315 6.158350 4.061083 2.081102 11 C 6.590341 4.010539 5.247908 3.810299 1.344467 12 C 4.083892 3.009821 5.825652 2.419678 1.444906 13 C 4.031210 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712526 3.805990 5.594901 2.957663 5.049900 16 C 1.734544 4.225250 7.157400 2.930196 4.262859 17 C 1.713002 6.334365 9.519322 4.972455 5.920377 18 C 2.540604 6.347052 8.769555 4.067628 5.338467 19 C 8.183047 11.567440 12.235305 7.969157 9.163721 20 C 3.979620 7.630076 9.466301 4.743877 6.049295 21 C 4.695143 8.722194 10.823931 6.068089 7.047859 22 C 6.069150 9.946576 11.619030 6.954032 7.956462 23 C 6.759138 10.210599 11.197446 6.756149 7.997351 24 C 6.292589 9.301206 9.891608 5.598220 7.132975 25 C 4.977820 7.982343 8.955240 4.460283 6.109887 26 C 5.261051 2.372395 3.624049 2.357580 3.009885 27 C 6.418431 3.621597 2.346622 2.648300 3.654599 28 C 7.588264 4.075449 1.343147 4.033370 4.670413 29 C 7.835693 3.614952 2.350978 4.946038 5.142462 30 C 6.922924 2.342220 3.607779 4.796172 4.703930 31 C 5.602604 1.352604 4.066225 3.684738 3.674172 32 H 8.000478 6.911416 6.799218 4.784352 3.123217 33 H 6.770914 3.402658 5.061302 4.301714 2.134859 34 H 4.095727 4.775148 5.736865 0.977393 3.242178 35 H 2.843760 2.286312 6.225412 3.355366 4.110842 36 H 2.447637 7.245057 10.599162 6.036191 6.844079 37 H 4.418988 8.735107 11.356082 6.572413 7.302845 38 H 6.765738 10.809891 12.668644 7.976333 8.807570 39 H 7.118188 9.739641 9.727995 5.785065 7.457296 40 H 4.922090 7.360913 7.943717 3.609351 5.608103 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111411 43 H 7.364789 2.554701 4.507724 5.765582 5.433823 44 H 4.146276 2.310779 6.150716 3.359431 2.072050 45 H 3.494610 3.840853 6.765601 2.718810 2.043683 46 H 4.204258 4.648602 5.471175 2.622919 5.177451 47 H 3.462102 4.386234 6.569879 3.940319 5.954644 48 H 4.608886 3.467642 4.877599 3.358659 5.253400 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177855 11.268242 7.627241 0.000000 10 C 1.320834 1.357194 5.737809 9.955383 0.000000 11 C 2.201402 1.321580 5.663891 11.337262 2.085684 12 C 2.431923 3.599885 3.369585 10.035233 3.470369 13 C 3.293316 4.409497 2.965172 10.001246 4.286447 14 C 4.606663 5.891342 2.475509 10.044095 5.724266 15 C 5.734256 6.925857 3.169078 10.357254 6.777161 16 C 4.712072 6.427645 1.304424 8.888074 5.983155 17 C 6.031000 8.037034 2.305437 7.755987 7.346716 18 C 5.243594 7.367127 1.377548 6.858368 6.549683 19 C 8.245453 10.393310 6.482126 1.162500 9.107787 20 C 5.632261 7.869110 2.461146 5.389699 6.856529 21 C 6.549708 8.801012 3.730705 4.829857 7.730513 22 C 7.272773 9.523542 4.875034 3.508366 8.346564 23 C 7.192204 9.404037 5.085669 2.591193 8.173176 24 C 6.365073 8.535483 4.248328 3.508818 7.347637 25 C 5.532504 7.729226 2.867767 4.830918 6.648154 26 C 4.016770 4.363157 4.421264 11.334532 4.646434 27 C 4.388676 4.473571 5.177136 11.499835 4.768897 28 C 5.472399 5.046935 6.526385 12.812882 5.613643 29 C 6.164092 5.500210 7.201684 13.904158 6.285857 30 C 5.905949 5.406422 6.683360 13.777532 6.192910 31 C 4.901077 4.857251 5.358596 12.559023 5.422575 32 H 2.100242 2.150325 6.358951 9.661400 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255718 5.040966 1.904536 8.155329 4.397416 35 H 5.083010 6.122874 3.320554 10.940879 6.138147 36 H 6.901044 8.926663 3.349461 7.712918 8.201035 37 H 6.922102 9.126808 4.072068 5.633704 8.127084 38 H 8.106222 10.337726 5.833593 3.491101 9.148761 39 H 6.621038 8.679459 4.888199 3.492274 7.483198 40 H 5.116770 7.208151 2.520867 5.645222 6.209105 41 H 4.180592 4.546505 4.919689 10.691037 4.575852 42 H 7.111265 6.225443 8.275002 14.905524 7.110312 43 H 6.702903 6.075396 7.445079 14.691181 6.961565 44 H 3.259874 3.955164 4.079750 10.964761 4.116326 45 H 2.521516 4.186221 2.760639 9.208594 3.749922 46 H 5.635320 6.960758 2.985409 9.629146 6.663780 47 H 6.634473 7.915121 3.468622 10.540265 7.739107 48 H 6.076578 6.932348 4.175692 11.318300 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787463 2.541541 1.563871 0.000000 15 C 5.883555 3.914283 2.559956 1.532919 0.000000 16 C 5.445423 2.965576 2.518957 1.503253 2.479210 17 C 7.207143 4.782709 4.811488 3.912241 4.669198 18 C 6.670126 4.379784 4.263670 3.667413 4.342862 19 C 10.375935 8.958933 8.918266 8.913417 9.256378 20 C 7.387262 5.359615 5.275729 4.929672 5.473851 21 C 8.380419 6.405453 6.522602 6.142148 6.763094 22 C 9.260079 7.483869 7.588133 7.339699 7.878677 23 C 9.258148 7.670884 7.619605 7.537171 7.927585 24 C 8.369439 6.824721 6.587470 6.593311 6.867897 25 C 7.391669 5.626483 5.332364 5.231770 5.558156 26 C 3.299995 2.514538 1.523586 2.534764 2.994772 27 C 3.725343 3.582787 2.532741 3.619713 3.661235 28 C 4.386366 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350738 4.392971 3.848370 4.420310 4.633897 31 C 3.659677 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628630 7.627907 33 H 1.081161 2.855710 3.586411 4.860487 5.904845 34 H 4.399739 2.662405 1.921861 2.469286 3.061165 35 H 4.898404 2.735571 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948527 5.668803 37 H 8.625996 6.562025 6.816704 6.309098 7.040201 38 H 10.099665 8.346865 8.550978 8.270929 8.856906 39 H 8.616773 7.279868 6.927642 7.069035 7.210616 40 H 6.838777 5.136485 4.613783 4.607232 4.787302 41 H 4.020795 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995481 5.073767 4.697688 5.095532 5.347041 44 H 2.718339 1.091187 2.188492 2.809742 4.220780 45 H 3.299446 1.091384 2.176331 2.732747 4.175978 46 H 6.069881 4.220413 2.783238 2.168476 1.092512 47 H 6.834532 4.706896 3.511134 2.170070 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322698 5.203223 4.267186 1.428694 2.798506 24 C 5.541193 4.942242 3.762460 2.451106 2.423843 25 C 4.158130 3.762431 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748975 10.280310 6.755404 27 C 4.868145 7.229713 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738799 29 C 6.573676 8.983946 8.545370 12.896818 9.538314 30 C 5.869250 8.214852 7.958868 12.718921 9.087943 31 C 4.528002 6.853193 6.606904 11.479464 7.760307 32 H 6.769535 7.948954 7.063346 8.907651 7.160194 33 H 5.721094 7.615810 7.214214 11.288830 8.079675 34 H 2.422264 4.169645 3.154448 7.092794 3.767673 35 H 2.118899 4.261974 4.330403 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603786 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183390 5.881643 4.632054 2.674494 3.407323 40 H 3.779965 4.033674 2.685932 4.590963 2.151840 41 H 4.884849 7.125358 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608679 43 H 6.515192 8.777075 8.662186 13.614418 9.866042 44 H 3.376304 5.132754 5.001097 9.872156 6.121544 45 H 2.554504 3.921224 3.532269 8.118619 4.475743 46 H 2.763840 4.791492 4.182292 8.565365 5.077941 47 H 2.689287 4.480346 4.393029 9.430385 5.579089 48 H 3.434349 5.703661 5.399135 10.233651 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789283 2.410036 1.385608 0.000000 26 C 8.029681 9.069763 9.021352 7.911969 6.702060 27 C 8.692686 9.599140 9.350889 8.127878 7.044116 28 C 10.075439 10.982013 10.709318 9.464456 8.405323 29 C 10.838710 11.844934 11.698456 10.508228 9.367736 30 C 10.322966 11.429237 11.445692 10.350134 9.120495 31 C 8.969685 10.099888 10.177893 9.134788 7.873254 32 H 7.943741 8.392741 8.114927 7.343004 6.834412 33 H 9.099081 10.063920 10.120570 9.215929 8.157942 34 H 5.100241 5.994702 5.839511 4.721663 3.527318 35 H 6.800819 8.069982 8.397361 7.540804 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159028 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655638 7.380559 6.398127 42 H 11.915979 12.911143 12.735730 11.524914 10.406436 43 H 11.054739 12.213212 12.312602 11.262874 10.000592 44 H 7.088388 8.245471 8.554788 7.776727 6.540891 45 H 5.419407 6.517972 6.812143 6.091195 4.901671 46 H 6.433007 7.420048 7.299392 6.144406 4.914539 47 H 6.774074 7.930505 8.086620 7.124355 5.812860 48 H 7.825880 8.928163 8.927563 7.816005 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615582 5.598588 6.415544 7.178367 7.192367 33 H 3.149585 3.674724 4.083347 4.072507 3.594067 34 H 3.193277 3.609448 4.993915 5.875517 5.631567 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335319 9.139582 10.509401 11.159079 10.518875 38 H 10.049197 10.624155 12.009250 12.842806 12.381001 39 H 8.133326 8.164096 9.446229 10.582442 10.566431 40 H 5.880810 6.106236 7.444957 8.456411 8.301184 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742132 3.991983 4.930627 4.986979 4.051895 45 H 3.459987 4.486507 5.711442 6.135508 5.431712 46 H 3.321362 3.651388 4.732263 5.437746 5.220763 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187499 3.923651 4.231868 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028779 4.975151 0.000000 35 H 2.829671 7.117552 4.765317 3.473882 0.000000 36 H 7.851139 8.754362 8.538567 5.212289 5.205246 37 H 9.142134 8.407001 9.278414 5.630309 6.814961 38 H 11.035569 9.153161 10.906529 7.019347 8.938886 39 H 9.428633 7.388995 9.489384 5.009762 8.078509 40 H 7.113390 6.462048 7.567457 2.739396 5.624323 41 H 3.368912 5.261427 4.239373 3.170841 4.520488 42 H 3.389608 7.958022 4.839472 6.929728 6.060680 43 H 2.135774 7.981643 4.095751 6.552525 4.572884 44 H 2.806998 5.154147 2.675759 3.642080 2.556319 45 H 4.104639 4.599778 3.785862 2.555357 3.025006 46 H 4.245927 7.406777 6.246576 2.638701 3.062198 47 H 4.424134 8.587780 6.821954 3.869895 2.512086 48 H 3.062220 7.870181 5.725854 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305332 0.000000 38 H 4.707832 2.456566 0.000000 39 H 6.301758 4.959169 4.305650 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801077 10.081912 7.314851 5.415110 42 H 11.087598 12.242200 13.914325 11.557590 9.474944 43 H 9.723906 11.167478 13.133762 11.531369 9.222991 44 H 6.023368 7.103504 9.054787 8.290114 6.096436 45 H 4.826316 5.526193 7.338652 6.660474 4.587225 46 H 5.802900 6.868013 8.444684 6.372253 4.036946 47 H 5.371062 6.958137 8.858600 7.544366 5.157889 48 H 6.700406 8.105629 9.917233 8.081466 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478255 5.986983 4.530106 0.000000 45 H 4.562541 7.194527 6.083155 1.772332 0.000000 46 H 3.490487 6.392854 6.056010 4.762065 4.404352 47 H 4.891467 6.869915 5.981671 4.903239 4.822846 48 H 3.550732 5.128711 4.541499 4.411772 4.736334 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509192984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000018 0.000000686 0.000000297 2 9 0.000000328 0.000001112 0.000000671 3 9 -0.000000374 0.000000424 -0.000000081 4 8 -0.000000137 -0.000000027 -0.000000109 5 7 0.000000679 -0.000000243 0.000000407 6 7 0.000000679 -0.000000559 0.000000197 7 7 0.000001105 -0.000000481 0.000000510 8 7 -0.000000150 0.000000100 -0.000000107 9 7 -0.000000456 -0.000002093 -0.000001168 10 6 0.000000892 -0.000000719 0.000000231 11 6 0.000000845 -0.000000063 0.000000594 12 6 0.000000487 0.000000217 0.000000414 13 6 0.000000055 0.000000315 0.000000189 14 6 -0.000000210 0.000000641 0.000000135 15 6 -0.000000593 0.000000837 -0.000000062 16 6 -0.000000109 0.000000433 0.000000118 17 6 -0.000000107 0.000000167 0.000000023 18 6 -0.000000161 -0.000000053 -0.000000173 19 6 -0.000000317 -0.000001806 -0.000000921 20 6 -0.000000202 -0.000000545 -0.000000335 21 6 -0.000000075 -0.000000626 -0.000000322 22 6 -0.000000174 -0.000001111 -0.000000514 23 6 -0.000000362 -0.000001325 -0.000000776 24 6 -0.000000434 -0.000001156 -0.000000844 25 6 -0.000000428 -0.000000824 -0.000000622 26 6 -0.000000010 0.000000569 0.000000244 27 6 -0.000000167 0.000000401 0.000000035 28 6 -0.000000223 0.000000614 0.000000101 29 6 -0.000000074 0.000000969 0.000000367 30 6 0.000000121 0.000001144 0.000000542 31 6 0.000000146 0.000000934 0.000000465 32 1 0.000000963 -0.000001110 0.000000190 33 1 0.000000865 0.000000227 0.000000660 34 1 -0.000000172 -0.000000143 -0.000000151 35 1 -0.000000028 0.000000908 0.000000358 36 1 0.000000000 0.000000184 0.000000066 37 1 0.000000101 -0.000000532 -0.000000171 38 1 -0.000000027 -0.000001250 -0.000000525 39 1 -0.000000605 -0.000001349 -0.000000954 40 1 -0.000000508 -0.000000610 -0.000000574 41 1 -0.000000294 0.000000097 -0.000000150 42 1 -0.000000094 0.000001122 0.000000400 43 1 0.000000239 0.000001430 0.000000746 44 1 0.000000614 0.000000432 0.000000602 45 1 0.000000515 0.000000077 0.000000347 46 1 -0.000000747 0.000000543 -0.000000267 47 1 -0.000000746 0.000001035 -0.000000078 48 1 -0.000000634 0.000001009 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 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 22 48 DE= 2.77D-11 DEPred=-8.66D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00185 0.00292 0.00317 0.00427 0.00542 Eigenvalues --- 0.00799 0.00963 0.01149 0.01441 0.01633 Eigenvalues --- 0.01809 0.01915 0.02049 0.02080 0.02081 Eigenvalues --- 0.02139 0.02152 0.02179 0.02191 0.02193 Eigenvalues --- 0.02203 0.02211 0.02221 0.02236 0.02243 Eigenvalues --- 0.02261 0.02263 0.02273 0.02296 0.02419 Eigenvalues --- 0.02497 0.02523 0.03271 0.04655 0.04691 Eigenvalues --- 0.04916 0.05190 0.05503 0.05565 0.05588 Eigenvalues --- 0.05830 0.06021 0.06711 0.06938 0.07432 Eigenvalues --- 0.07574 0.08601 0.08609 0.09761 0.12739 Eigenvalues --- 0.15140 0.15664 0.15806 0.15875 0.15958 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16017 Eigenvalues --- 0.16030 0.16089 0.16217 0.16791 0.18425 Eigenvalues --- 0.18979 0.19424 0.20870 0.22038 0.22134 Eigenvalues --- 0.22376 0.22985 0.23275 0.23445 0.23973 Eigenvalues --- 0.24318 0.24689 0.24756 0.24953 0.25037 Eigenvalues --- 0.25094 0.25257 0.25814 0.26021 0.27119 Eigenvalues --- 0.27794 0.29503 0.29973 0.30989 0.31666 Eigenvalues --- 0.32992 0.34067 0.34455 0.34514 0.34573 Eigenvalues --- 0.34689 0.34765 0.34842 0.35333 0.35418 Eigenvalues --- 0.35425 0.35473 0.35494 0.35503 0.35580 Eigenvalues --- 0.35903 0.35924 0.35989 0.36592 0.36999 Eigenvalues --- 0.40306 0.40477 0.41266 0.42151 0.42441 Eigenvalues --- 0.43006 0.44286 0.45520 0.45959 0.46727 Eigenvalues --- 0.46944 0.46985 0.47608 0.47819 0.48108 Eigenvalues --- 0.48326 0.48939 0.49632 0.51454 0.52291 Eigenvalues --- 0.52875 0.54152 0.54701 0.56577 0.59706 Eigenvalues --- 0.63520 0.68311 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.62144271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84955557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.830189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976948 6.695878 2 9 0 -1.993769 10.815515 2.800094 3 9 0 2.388005 9.358648 -0.035176 4 8 0 1.080970 8.426199 4.480682 5 7 0 1.111589 11.204811 5.090109 6 7 0 2.123541 10.932242 5.938794 7 7 0 2.689379 12.625401 4.551741 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765745 4.211902 11.969811 10 6 0 3.042733 11.808910 5.576659 11 6 0 1.465905 12.211271 4.272129 12 6 0 -0.110282 10.434042 5.116552 13 6 0 -0.055152 9.193705 4.184745 14 6 0 -1.353014 8.343196 4.379385 15 6 0 -1.366642 7.119364 3.456406 16 6 0 -1.476256 7.894443 5.808791 17 6 0 -2.183984 7.277407 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980462 4.691933 11.259666 20 6 0 0.122770 6.436821 8.679323 21 6 0 -0.115462 6.359778 10.059215 22 6 0 0.815421 5.786054 10.908555 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268611 5.359700 9.011273 25 6 0 1.327924 5.932792 8.170688 26 6 0 0.069553 9.646427 2.735329 27 6 0 1.185952 9.288720 1.978977 28 6 0 1.300799 9.718919 0.666416 29 6 0 0.337345 10.504866 0.054684 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864034 6.076394 33 1 0 0.809921 12.608167 3.509852 34 1 0 0.896687 7.978655 5.329823 35 1 0 -2.211442 8.977891 4.142845 36 1 0 -2.733969 7.070125 8.957614 37 1 0 -1.029353 6.766333 10.479662 38 1 0 0.623663 5.733442 11.974787 39 1 0 3.196930 4.969048 8.608390 40 1 0 1.518722 5.986886 7.104746 41 1 0 1.958572 8.674413 2.424216 42 1 0 0.461074 10.822335 -0.974530 43 1 0 -1.567675 11.481688 0.370865 44 1 0 -0.941761 11.084263 4.839887 45 1 0 -0.250785 10.109817 6.149148 46 1 0 -0.486058 6.498852 3.638391 47 1 0 -2.261373 6.517983 3.635955 48 1 0 -1.366075 7.427761 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917005 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792784 0.000000 5 N 5.441711 3.878011 5.595186 2.844824 0.000000 6 N 5.932559 5.178543 6.183402 3.081120 1.348558 7 N 7.627054 5.317502 5.639354 4.497258 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375933 9 N 9.342716 12.683194 13.134187 9.003075 10.162462 10 C 7.212740 5.836309 6.158339 4.061085 2.081102 11 C 6.590347 4.010532 5.247914 3.810307 1.344467 12 C 4.083898 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805991 5.594901 2.957662 5.049900 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334366 9.519322 4.972456 5.920383 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235306 7.969155 9.163717 20 C 3.979620 7.630074 9.466301 4.743875 6.049293 21 C 4.695144 8.722182 10.823923 6.068078 7.047838 22 C 6.069150 9.946565 11.619023 6.954022 7.956442 23 C 6.759137 10.210595 11.197446 6.756147 7.997348 24 C 6.292587 9.301212 9.891617 5.598228 7.132990 25 C 4.977818 7.982350 8.955248 4.460292 6.109907 26 C 5.261053 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670410 29 C 7.835694 3.614952 2.350978 4.946038 5.142458 30 C 6.922926 2.342220 3.607779 4.796172 4.703925 31 C 5.602607 1.352604 4.066224 3.684738 3.674168 32 H 8.000492 6.911410 6.799202 4.784352 3.123217 33 H 6.770916 3.402651 5.061319 4.301725 2.134859 34 H 4.095729 4.775149 5.736866 0.977393 3.242180 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447638 7.245060 10.599162 6.036193 6.844088 37 H 4.418989 8.735086 11.356067 6.572395 7.302808 38 H 6.765739 10.809875 12.668632 7.976319 8.807539 39 H 7.118186 9.739652 9.728010 5.785079 7.457324 40 H 4.922087 7.360929 7.943735 3.609375 5.608143 41 H 6.555177 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111407 43 H 7.364791 2.554701 4.507724 5.765582 5.433818 44 H 4.146280 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840855 6.765600 2.718809 2.043683 46 H 4.204253 4.648604 5.471176 2.622918 5.177452 47 H 3.462097 4.386235 6.569878 3.940319 5.954645 48 H 4.608884 3.467644 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432124 0.000000 9 N 9.177852 11.268243 7.627241 0.000000 10 C 1.320834 1.357194 5.737811 9.955384 0.000000 11 C 2.201402 1.321580 5.663891 11.337260 2.085684 12 C 2.431923 3.599885 3.369580 10.035226 3.470369 13 C 3.293313 4.409499 2.965170 10.001244 4.286446 14 C 4.606664 5.891344 2.475509 10.044095 5.724267 15 C 5.734254 6.925858 3.169080 10.357258 6.777160 16 C 4.712076 6.427648 1.304424 8.888074 5.983160 17 C 6.031013 8.037043 2.305437 7.755986 7.346728 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245451 10.393311 6.482126 1.162500 9.107789 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549689 8.800991 3.730702 4.829857 7.730494 22 C 7.272754 9.523522 4.875031 3.508366 8.346546 23 C 7.192203 9.404039 5.085669 2.591194 8.173178 24 C 6.365092 8.535507 4.248330 3.508818 7.347662 25 C 5.532528 7.729254 2.867770 4.830918 6.648182 26 C 4.016763 4.363156 4.421262 11.334530 4.646428 27 C 4.388666 4.473572 5.177135 11.499834 4.768889 28 C 5.472388 5.046933 6.526384 12.812881 5.613633 29 C 6.164081 5.500204 7.201683 13.904157 6.285846 30 C 5.905940 5.406414 6.683359 13.777530 6.192899 31 C 4.901071 4.857245 5.358595 12.559021 5.422567 32 H 2.100242 2.150325 6.358953 9.661403 1.081913 33 H 3.230183 2.148998 6.156224 12.280271 3.145784 34 H 3.255717 5.040973 1.904534 8.155327 4.397419 35 H 5.083011 6.122873 3.320553 10.940878 6.138147 36 H 6.901060 8.926675 3.349461 7.712915 8.201051 37 H 6.922068 9.126768 4.072061 5.633705 8.127048 38 H 8.106193 10.337693 5.833590 3.491102 9.148729 39 H 6.621071 8.679502 4.888203 3.492273 7.483239 40 H 5.116815 7.208201 2.520874 5.645223 6.209156 41 H 4.180583 4.546510 4.919688 10.691037 4.575847 42 H 7.111253 6.225436 8.275001 14.905524 7.110300 43 H 6.702895 6.075386 7.445078 14.691178 6.961554 44 H 3.259875 3.955163 4.079743 10.964752 4.116326 45 H 2.521519 4.186221 2.760634 9.208584 3.749924 46 H 5.635318 6.960762 2.985411 9.629150 6.663780 47 H 6.634472 7.915123 3.468626 10.540272 7.739107 48 H 6.076573 6.932348 4.175694 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380378 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883557 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479210 17 C 7.207148 4.782712 4.811489 3.912241 4.669196 18 C 6.670127 4.379781 4.263669 3.667413 4.342863 19 C 10.375934 8.958926 8.918263 8.913417 9.256381 20 C 7.387262 5.359610 5.275727 4.929672 5.473853 21 C 8.380397 6.405432 6.522590 6.142145 6.763098 22 C 9.260059 7.483850 7.588123 7.339696 7.878682 23 C 9.258147 7.670877 7.619602 7.537171 7.927588 24 C 8.369459 6.824729 6.587476 6.593314 6.867898 25 C 7.391691 5.626494 5.332373 5.231773 5.558155 26 C 3.299997 2.514538 1.523586 2.534764 2.994772 27 C 3.725349 3.582787 2.532741 3.619713 3.661235 28 C 4.386370 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211449 6.628630 7.627906 33 H 1.081161 2.855710 3.586417 4.860489 5.904849 34 H 4.399746 2.662404 1.921861 2.469287 3.061165 35 H 4.898402 2.735572 2.167468 1.093475 2.153836 36 H 8.125521 5.740508 5.870769 4.948528 5.668800 37 H 8.625957 6.561991 6.816684 6.309091 7.040207 38 H 10.099632 8.346837 8.550963 8.270924 8.856912 39 H 8.616808 7.279885 6.927655 7.069041 7.210616 40 H 6.838821 5.136513 4.613803 4.607239 4.787297 41 H 4.020804 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995475 5.073766 4.697688 5.095532 5.347041 44 H 2.718337 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175980 46 H 6.069886 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170071 1.092905 48 H 5.863169 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958867 12.718919 9.087941 31 C 4.528002 6.853194 6.606903 11.479462 7.760305 32 H 6.769540 7.948968 7.063354 8.907654 7.160200 33 H 5.721094 7.615811 7.214212 11.288828 8.079673 34 H 2.422264 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825908 2.737478 2.728303 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779969 4.033668 2.685932 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608678 43 H 6.515192 8.777076 8.662185 13.614416 9.866040 44 H 3.376301 5.132754 5.001092 9.872147 6.121536 45 H 2.554506 3.921230 3.532267 8.118609 4.475737 46 H 2.763839 4.791489 4.182293 8.565369 5.077944 47 H 2.689288 4.480344 4.393032 9.430391 5.579093 48 H 3.434349 5.703660 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029670 9.069753 9.021350 7.911976 6.702068 27 C 8.692676 9.599131 9.350888 8.127886 7.044125 28 C 10.075430 10.982004 10.709318 9.464464 8.405331 29 C 10.838700 11.844925 11.698455 10.508235 9.367744 30 C 10.322955 11.429227 11.445690 10.350141 9.120503 31 C 8.969674 10.099878 10.177890 9.134794 7.873262 32 H 7.943724 8.392725 8.114931 7.343032 6.834443 33 H 9.099057 10.063899 10.120568 9.215947 8.157963 34 H 5.100231 5.994693 5.839509 4.721670 3.527327 35 H 6.800814 8.069978 8.397360 7.540807 6.166300 36 H 2.928258 4.248903 5.272169 5.287177 4.290892 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243322 9.035122 8.655637 7.380567 6.398136 42 H 11.915969 12.911134 12.735729 11.524922 10.406444 43 H 11.054728 12.213202 12.312600 11.262880 10.000599 44 H 7.088364 8.245450 8.554779 7.776733 6.540899 45 H 5.419384 6.517950 6.812134 6.091200 4.901682 46 H 6.433014 7.420055 7.299396 6.144406 4.914537 47 H 6.774085 7.930517 8.086626 7.124354 5.812857 48 H 7.825883 8.928167 8.927566 7.816006 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615574 5.598577 6.415530 7.178352 7.192354 33 H 3.149593 3.674739 4.083361 4.072516 3.594069 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335300 9.139565 10.509384 11.159062 10.518856 38 H 10.049183 10.624142 12.009237 12.842792 12.380986 39 H 8.133339 8.164111 9.446244 10.582456 10.566444 40 H 5.880828 6.106255 7.444975 8.456428 8.301200 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220764 47 H 4.003936 4.722987 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231867 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460270 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028781 4.975159 0.000000 35 H 2.829671 7.117552 4.765314 3.473882 0.000000 36 H 7.851142 8.754382 8.538570 5.212290 5.205248 37 H 9.142114 8.406966 9.278373 5.630293 6.814952 38 H 11.035554 9.153130 10.906496 7.019335 8.938880 39 H 9.428646 7.389041 9.489417 5.009775 8.078514 40 H 7.113407 6.462101 7.567498 2.739420 5.624330 41 H 3.368912 5.261417 4.239390 3.170841 4.520487 42 H 3.389608 7.958006 4.839480 6.929729 6.060680 43 H 2.135774 7.981630 4.095749 6.552526 4.572884 44 H 2.806999 5.154148 2.675755 3.642078 2.556318 45 H 4.104641 4.599780 3.785860 2.555355 3.025010 46 H 4.245928 7.406776 6.246584 2.638701 3.062198 47 H 4.424134 8.587780 6.821956 3.869896 2.512086 48 H 3.062221 7.870175 5.725859 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305349 0.000000 38 H 4.707839 2.456568 0.000000 39 H 6.301749 4.959169 4.305651 0.000000 40 H 4.763603 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801061 10.081900 7.314866 5.415130 42 H 11.087599 12.242182 13.914311 11.557604 9.474961 43 H 9.723908 11.167459 13.133746 11.531381 9.223007 44 H 6.023370 7.103468 9.054757 8.290128 6.096459 45 H 4.826324 5.526156 7.338622 6.660488 4.587252 46 H 5.802896 6.868020 8.444692 6.372251 4.036938 47 H 5.371058 6.958151 8.858615 7.544361 5.157877 48 H 6.700404 8.105632 9.917238 8.081466 5.697089 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392855 6.056011 4.762064 4.404353 47 H 4.891466 6.869915 5.981671 4.903238 4.822849 48 H 3.550730 5.128710 4.541500 4.411771 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508460845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000027 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000675 0.000000250 2 9 0.000000326 0.000001103 0.000000670 3 9 -0.000000382 0.000000434 -0.000000085 4 8 -0.000000153 -0.000000038 -0.000000060 5 7 0.000000629 -0.000000063 0.000000339 6 7 0.000000774 -0.000000627 0.000000288 7 7 0.000000935 -0.000000525 0.000000503 8 7 -0.000000203 0.000000036 -0.000000151 9 7 -0.000000483 -0.000002080 -0.000001195 10 6 0.000000930 -0.000000703 0.000000279 11 6 0.000000912 -0.000000064 0.000000480 12 6 0.000000454 0.000000138 0.000000390 13 6 0.000000026 0.000000352 0.000000125 14 6 -0.000000160 0.000000682 0.000000183 15 6 -0.000000599 0.000000817 -0.000000057 16 6 -0.000000198 0.000000432 0.000000030 17 6 -0.000000031 0.000000210 0.000000062 18 6 -0.000000123 -0.000000128 -0.000000026 19 6 -0.000000217 -0.000001861 -0.000000820 20 6 -0.000000200 -0.000000526 -0.000000352 21 6 -0.000000062 -0.000000691 -0.000000425 22 6 -0.000000274 -0.000001057 -0.000000524 23 6 -0.000000369 -0.000001318 -0.000000821 24 6 -0.000000450 -0.000001145 -0.000000899 25 6 -0.000000491 -0.000000715 -0.000000562 26 6 0.000000033 0.000000559 0.000000205 27 6 -0.000000230 0.000000410 0.000000077 28 6 -0.000000198 0.000000583 0.000000137 29 6 -0.000000043 0.000000967 0.000000326 30 6 0.000000088 0.000001149 0.000000554 31 6 0.000000174 0.000000906 0.000000541 32 1 0.000000968 -0.000001111 0.000000199 33 1 0.000000905 0.000000210 0.000000700 34 1 -0.000000127 -0.000000119 -0.000000185 35 1 -0.000000025 0.000000917 0.000000366 36 1 -0.000000010 0.000000208 0.000000086 37 1 0.000000087 -0.000000541 -0.000000156 38 1 -0.000000021 -0.000001267 -0.000000509 39 1 -0.000000582 -0.000001350 -0.000000952 40 1 -0.000000485 -0.000000613 -0.000000585 41 1 -0.000000301 0.000000116 -0.000000161 42 1 -0.000000094 0.000001127 0.000000391 43 1 0.000000226 0.000001436 0.000000736 44 1 0.000000637 0.000000464 0.000000598 45 1 0.000000508 0.000000026 0.000000358 46 1 -0.000000759 0.000000552 -0.000000277 47 1 -0.000000746 0.000001030 -0.000000072 48 1 -0.000000634 0.000001006 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000615 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 0.000000024 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 22 49 DE= -1.77D-11 DEPred=-5.83D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00289 0.00318 0.00425 0.00553 Eigenvalues --- 0.00800 0.00965 0.01143 0.01435 0.01635 Eigenvalues --- 0.01809 0.01915 0.02048 0.02080 0.02080 Eigenvalues --- 0.02139 0.02152 0.02177 0.02191 0.02193 Eigenvalues --- 0.02204 0.02211 0.02221 0.02236 0.02243 Eigenvalues --- 0.02261 0.02261 0.02274 0.02295 0.02419 Eigenvalues --- 0.02497 0.02524 0.03274 0.04657 0.04692 Eigenvalues --- 0.04912 0.05197 0.05507 0.05565 0.05589 Eigenvalues --- 0.05830 0.06018 0.06714 0.06943 0.07436 Eigenvalues --- 0.07552 0.08586 0.08611 0.09759 0.12737 Eigenvalues --- 0.15160 0.15646 0.15808 0.15882 0.15957 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16017 Eigenvalues --- 0.16028 0.16092 0.16207 0.16792 0.18383 Eigenvalues --- 0.18970 0.19405 0.20957 0.22038 0.22157 Eigenvalues --- 0.22386 0.22990 0.23273 0.23448 0.23972 Eigenvalues --- 0.24302 0.24702 0.24764 0.24958 0.25035 Eigenvalues --- 0.25093 0.25264 0.25813 0.26047 0.27113 Eigenvalues --- 0.27795 0.29505 0.29943 0.31006 0.31679 Eigenvalues --- 0.33061 0.34043 0.34457 0.34512 0.34573 Eigenvalues --- 0.34706 0.34759 0.34840 0.35334 0.35420 Eigenvalues --- 0.35431 0.35476 0.35491 0.35503 0.35589 Eigenvalues --- 0.35905 0.35931 0.35988 0.36582 0.37037 Eigenvalues --- 0.40324 0.40473 0.41313 0.42322 0.42440 Eigenvalues --- 0.43021 0.44323 0.45521 0.45976 0.46740 Eigenvalues --- 0.46946 0.46999 0.47608 0.47837 0.48107 Eigenvalues --- 0.48328 0.49026 0.49695 0.51499 0.52340 Eigenvalues --- 0.52833 0.54160 0.54701 0.56562 0.59685 Eigenvalues --- 0.63494 0.68276 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.61498145D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71759337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -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 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.164703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976958 6.695882 2 9 0 -1.993769 10.815514 2.800093 3 9 0 2.388005 9.358644 -0.035177 4 8 0 1.080971 8.426201 4.480684 5 7 0 1.111589 11.204815 5.090106 6 7 0 2.123541 10.932248 5.938793 7 7 0 2.689379 12.625404 4.551735 8 7 0 -0.489882 7.380829 6.490547 9 7 0 3.765742 4.211891 11.969809 10 6 0 3.042733 11.808915 5.576656 11 6 0 1.465906 12.211272 4.272124 12 6 0 -0.110281 10.434045 5.116551 13 6 0 -0.055152 9.193706 4.184745 14 6 0 -1.353013 8.343197 4.379387 15 6 0 -1.366641 7.119364 3.456410 16 6 0 -1.476255 7.894447 5.808794 17 6 0 -2.183982 7.277416 8.050794 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980459 4.691924 11.259665 20 6 0 0.122770 6.436821 8.679324 21 6 0 -0.115468 6.359765 10.059215 22 6 0 0.815415 5.786038 10.908553 23 6 0 2.015122 5.281611 10.386991 24 6 0 2.268615 5.359708 9.011274 25 6 0 1.327928 5.932802 8.170690 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288719 1.978977 28 6 0 1.300799 9.718916 0.666416 29 6 0 0.337344 10.504861 0.054682 30 6 0 -0.781146 10.868669 0.796917 31 6 0 -0.894115 10.438531 2.108585 32 1 0 4.000731 11.864042 6.076392 33 1 0 0.809922 12.608166 3.509845 34 1 0 0.896689 7.978657 5.329824 35 1 0 -2.211441 8.977892 4.142846 36 1 0 -2.733967 7.070137 8.957619 37 1 0 -1.029362 6.766310 10.479661 38 1 0 0.623652 5.733415 11.974784 39 1 0 3.196937 4.969064 8.608391 40 1 0 1.518731 5.986906 7.104750 41 1 0 1.958573 8.674413 2.424217 42 1 0 0.461072 10.822328 -0.974532 43 1 0 -1.567677 11.481682 0.370862 44 1 0 -0.941761 11.084265 4.839885 45 1 0 -0.250784 10.109821 6.149147 46 1 0 -0.486057 6.498853 3.638396 47 1 0 -2.261372 6.517984 3.635960 48 1 0 -1.366074 7.427759 2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241135 4.792784 0.000000 5 N 5.441708 3.878011 5.595186 2.844824 0.000000 6 N 5.932555 5.178543 6.183404 3.081121 1.348558 7 N 7.627051 5.317502 5.639353 4.497257 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375936 9 N 9.342717 12.683197 13.134188 9.003077 10.162471 10 C 7.212736 5.836309 6.158341 4.061086 2.081102 11 C 6.590343 4.010532 5.247913 3.810306 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712525 3.805991 5.594901 2.957662 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334365 9.519322 4.972456 5.920383 18 C 2.540604 6.347051 8.769554 4.067628 5.338471 19 C 8.183047 11.567440 12.235306 7.969157 9.163726 20 C 3.979620 7.630075 9.466301 4.743877 6.049298 21 C 4.695144 8.722188 10.823926 6.068083 7.047852 22 C 6.069150 9.946571 11.619027 6.954027 7.956456 23 C 6.759137 10.210598 11.197446 6.756149 7.997356 24 C 6.292588 9.301210 9.891613 5.598225 7.132990 25 C 4.977819 7.982347 8.955245 4.460289 6.109903 26 C 5.261051 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621596 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670410 29 C 7.835693 3.614952 2.350978 4.946038 5.142459 30 C 6.922924 2.342220 3.607779 4.796172 4.703925 31 C 5.602605 1.352604 4.066224 3.684738 3.674168 32 H 8.000488 6.911410 6.799205 4.784353 3.123217 33 H 6.770914 3.402651 5.061316 4.301723 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242181 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447638 7.245058 10.599162 6.036192 6.844087 37 H 4.418989 8.735096 11.356074 6.572403 7.302829 38 H 6.765738 10.809884 12.668638 7.976326 8.807559 39 H 7.118187 9.739648 9.728003 5.785074 7.457318 40 H 4.922088 7.360922 7.943727 3.609365 5.608130 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433819 44 H 4.146276 2.310779 6.150718 3.359431 2.072050 45 H 3.494616 3.840855 6.765600 2.718809 2.043683 46 H 4.204255 4.648603 5.471176 2.622918 5.177453 47 H 3.462100 4.386234 6.569878 3.940319 5.954645 48 H 4.608885 3.467644 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432127 0.000000 9 N 9.177864 11.268255 7.627242 0.000000 10 C 1.320834 1.357194 5.737815 9.955397 0.000000 11 C 2.201402 1.321580 5.663894 11.337270 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293314 4.409499 2.965171 10.001247 4.286447 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734255 6.925858 3.169078 10.357254 6.777161 16 C 4.712077 6.427648 1.304424 8.888074 5.983160 17 C 6.031012 8.037042 2.305437 7.755987 7.346727 18 C 5.243602 7.367134 1.377548 6.858368 6.549692 19 C 8.245462 10.393322 6.482126 1.162500 9.107801 20 C 5.632269 7.869119 2.461145 5.389699 6.856539 21 C 6.549705 8.801007 3.730703 4.829858 7.730511 22 C 7.272771 9.523540 4.875032 3.508366 8.346564 23 C 7.192212 9.404048 5.085669 2.591194 8.173188 24 C 6.365092 8.535506 4.248329 3.508818 7.347662 25 C 5.532525 7.729250 2.867769 4.830918 6.648178 26 C 4.016764 4.363156 4.421263 11.334532 4.646429 27 C 4.388668 4.473572 5.177135 11.499836 4.768891 28 C 5.472389 5.046933 6.526385 12.812883 5.613634 29 C 6.164083 5.500205 7.201683 13.904158 6.285847 30 C 5.905941 5.406415 6.683360 13.777533 6.192901 31 C 4.901071 4.857245 5.358595 12.559023 5.422568 32 H 2.100242 2.150325 6.358957 9.661417 1.081913 33 H 3.230183 2.148998 6.156227 12.280281 3.145784 34 H 3.255720 5.040974 1.904535 8.155329 4.397421 35 H 5.083011 6.122873 3.320554 10.940879 6.138147 36 H 6.901058 8.926673 3.349461 7.712916 8.201048 37 H 6.922090 9.126792 4.072064 5.633705 8.127071 38 H 8.106215 10.337717 5.833591 3.491102 9.148754 39 H 6.621065 8.679494 4.888201 3.492274 7.483232 40 H 5.116801 7.208186 2.520871 5.645223 6.209142 41 H 4.180584 4.546509 4.919689 10.691038 4.575848 42 H 7.111255 6.225437 8.275001 14.905525 7.110302 43 H 6.702896 6.075387 7.445078 14.691181 6.961555 44 H 3.259875 3.955163 4.079746 10.964759 4.116326 45 H 2.521518 4.186221 2.760638 9.208592 3.749923 46 H 5.635319 6.960762 2.985409 9.629145 6.663781 47 H 6.634473 7.915122 3.468623 10.540266 7.739108 48 H 6.076574 6.932348 4.175692 11.318299 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380378 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883557 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479209 17 C 7.207147 4.782711 4.811489 3.912241 4.669196 18 C 6.670130 4.379784 4.263669 3.667413 4.342862 19 C 10.375943 8.958933 8.918266 8.913417 9.256378 20 C 7.387267 5.359614 5.275729 4.929672 5.473850 21 C 8.380412 6.405444 6.522596 6.142146 6.763095 22 C 9.260074 7.483861 7.588128 7.339697 7.878678 23 C 9.258155 7.670883 7.619605 7.537171 7.927585 24 C 8.369457 6.824728 6.587474 6.593313 6.867895 25 C 7.391687 5.626491 5.332370 5.231771 5.558154 26 C 3.299996 2.514538 1.523586 2.534764 2.994772 27 C 3.725347 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350734 4.392971 3.848370 4.420309 4.633897 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211450 6.628631 7.627907 33 H 1.081161 2.855710 3.586415 4.860488 5.904848 34 H 4.399746 2.662405 1.921861 2.469287 3.061164 35 H 4.898402 2.735572 2.167468 1.093475 2.153836 36 H 8.125520 5.740506 5.870769 4.948528 5.668801 37 H 8.625978 6.562007 6.816693 6.309094 7.040203 38 H 10.099653 8.346852 8.550971 8.270926 8.856908 39 H 8.616801 7.279880 6.927650 7.069038 7.210613 40 H 6.838807 5.136502 4.613794 4.607236 4.787297 41 H 4.020802 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172637 6.056875 43 H 4.995475 5.073767 4.697688 5.095532 5.347041 44 H 2.718337 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175980 46 H 6.069885 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170070 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501336 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451078 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541194 4.942241 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573675 8.983947 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958868 12.718921 9.087942 31 C 4.528002 6.853194 6.606904 11.479464 7.760306 32 H 6.769540 7.948967 7.063357 8.907668 7.160207 33 H 5.721094 7.615811 7.214215 11.288836 8.079677 34 H 2.422264 4.169646 3.154448 7.092794 3.767672 35 H 2.118899 4.261975 4.330403 9.796656 5.699580 36 H 3.489474 1.080639 2.215284 6.603785 2.939300 37 H 4.825910 2.737475 2.728303 4.581502 2.162680 38 H 6.862879 5.066009 4.646190 2.674068 3.406717 39 H 6.183392 5.881640 4.632054 2.674494 3.407323 40 H 3.779967 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777075 8.662185 13.614418 9.866041 44 H 3.376301 5.132753 5.001094 9.872154 6.121540 45 H 2.554506 3.921229 3.532269 8.118616 4.475742 46 H 2.763839 4.791490 4.182291 8.565365 5.077940 47 H 2.689287 4.480345 4.393030 9.430386 5.579090 48 H 3.434349 5.703660 5.399135 10.233651 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029675 9.069759 9.021352 7.911973 6.702065 27 C 8.692681 9.599136 9.350889 8.127883 7.044122 28 C 10.075434 10.982009 10.709319 9.464461 8.405328 29 C 10.838705 11.844930 11.698456 10.508232 9.367741 30 C 10.322960 11.429232 11.445692 10.350138 9.120500 31 C 8.969679 10.099883 10.177892 9.134792 7.873259 32 H 7.943742 8.392744 8.114943 7.343032 6.834440 33 H 9.099071 10.063913 10.120575 9.215945 8.157959 34 H 5.100236 5.994698 5.839510 4.721668 3.527323 35 H 6.800817 8.069981 8.397361 7.540805 6.166299 36 H 2.928255 4.248902 5.272170 5.287180 4.290895 37 H 1.085015 2.132624 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243327 9.035126 8.655638 7.380564 6.398133 42 H 11.915974 12.911139 12.735730 11.524919 10.406440 43 H 11.054733 12.213207 12.312602 11.262878 10.000596 44 H 7.088375 8.245461 8.554784 7.776732 6.540897 45 H 5.419396 6.517962 6.812141 6.091200 4.901679 46 H 6.433008 7.420049 7.299391 6.144403 4.914535 47 H 6.774079 7.930510 8.086621 7.124352 5.812856 48 H 7.825880 8.928163 8.927562 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615576 5.598579 6.415532 7.178354 7.192356 33 H 3.149591 3.674735 4.083358 4.072514 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631567 35 H 2.762423 4.039954 4.997051 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210832 37 H 8.335309 9.139573 10.509392 11.159070 10.518864 38 H 10.049190 10.624148 12.009244 12.842799 12.380994 39 H 8.133334 8.164105 9.446238 10.582451 10.566439 40 H 5.880820 6.106247 7.444967 8.456420 8.301193 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220764 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662818 3.187498 3.923649 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460271 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028783 4.975158 0.000000 35 H 2.829671 7.117553 4.765314 3.473882 0.000000 36 H 7.851141 8.754379 8.538569 5.212290 5.205247 37 H 9.142124 8.406990 9.278393 5.630300 6.814956 38 H 11.035562 9.153156 10.906516 7.019341 8.938883 39 H 9.428641 7.389034 9.489409 5.009770 8.078512 40 H 7.113400 6.462087 7.567485 2.739410 5.624327 41 H 3.368912 5.261419 4.239386 3.170841 4.520487 42 H 3.389608 7.958008 4.839478 6.929729 6.060680 43 H 2.135774 7.981632 4.095748 6.552525 4.572884 44 H 2.806999 5.154147 2.675756 3.642079 2.556318 45 H 4.104641 4.599779 3.785861 2.555356 3.025010 46 H 4.245928 7.406777 6.246582 2.638700 3.062198 47 H 4.424134 8.587781 6.821955 3.869896 2.512086 48 H 3.062221 7.870177 5.725857 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305341 0.000000 38 H 4.707836 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472513 0.000000 41 H 8.202377 8.801068 10.081906 7.314860 5.415122 42 H 11.087599 12.242190 13.914318 11.557598 9.474953 43 H 9.723907 11.167468 13.133754 11.531376 9.222999 44 H 6.023368 7.103484 9.054772 8.290124 6.096450 45 H 4.826323 5.526174 7.338638 6.660484 4.587242 46 H 5.802896 6.868015 8.444686 6.372249 4.036938 47 H 5.371059 6.958144 8.858606 7.544360 5.157880 48 H 6.700404 8.105629 9.917234 8.081463 5.697088 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772332 0.000000 46 H 3.490488 6.392855 6.056011 4.762064 4.404353 47 H 4.891467 6.869914 5.981670 4.903237 4.822849 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507357207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000015 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2035 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000068 0.000000664 0.000000291 2 9 0.000000322 0.000001106 0.000000679 3 9 -0.000000397 0.000000434 -0.000000066 4 8 -0.000000104 -0.000000028 -0.000000147 5 7 0.000000702 -0.000000192 0.000000437 6 7 0.000000675 -0.000000551 0.000000186 7 7 0.000001056 -0.000000435 0.000000465 8 7 -0.000000176 0.000000025 -0.000000063 9 7 -0.000000430 -0.000002106 -0.000001145 10 6 0.000000868 -0.000000787 0.000000289 11 6 0.000000852 -0.000000119 0.000000587 12 6 0.000000523 0.000000192 0.000000389 13 6 0.000000043 0.000000352 0.000000212 14 6 -0.000000157 0.000000639 0.000000128 15 6 -0.000000602 0.000000817 -0.000000058 16 6 -0.000000091 0.000000403 0.000000160 17 6 -0.000000048 0.000000219 0.000000034 18 6 -0.000000169 -0.000000049 -0.000000237 19 6 -0.000000505 -0.000001695 -0.000001082 20 6 -0.000000209 -0.000000515 -0.000000372 21 6 -0.000000064 -0.000000721 -0.000000284 22 6 -0.000000009 -0.000001150 -0.000000566 23 6 -0.000000333 -0.000001338 -0.000000765 24 6 -0.000000488 -0.000001182 -0.000000685 25 6 -0.000000339 -0.000000796 -0.000000563 26 6 -0.000000040 0.000000566 0.000000267 27 6 -0.000000107 0.000000369 -0.000000006 28 6 -0.000000229 0.000000628 0.000000064 29 6 -0.000000079 0.000000971 0.000000391 30 6 0.000000158 0.000001122 0.000000536 31 6 0.000000092 0.000000990 0.000000412 32 1 0.000000985 -0.000001099 0.000000190 33 1 0.000000872 0.000000241 0.000000662 34 1 -0.000000194 -0.000000142 -0.000000116 35 1 -0.000000035 0.000000947 0.000000355 36 1 -0.000000002 0.000000203 0.000000074 37 1 0.000000076 -0.000000510 -0.000000162 38 1 -0.000000026 -0.000001233 -0.000000555 39 1 -0.000000643 -0.000001340 -0.000000952 40 1 -0.000000519 -0.000000626 -0.000000594 41 1 -0.000000291 0.000000096 -0.000000142 42 1 -0.000000093 0.000001117 0.000000416 43 1 0.000000246 0.000001421 0.000000755 44 1 0.000000605 0.000000461 0.000000587 45 1 0.000000501 0.000000030 0.000000352 46 1 -0.000000745 0.000000551 -0.000000269 47 1 -0.000000751 0.000001033 -0.000000070 48 1 -0.000000636 0.000001018 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000026 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 22 50 DE= -3.73D-11 DEPred=-1.16D-12 R= 3.20D+01 Trust test= 3.20D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00293 0.00316 0.00433 0.00514 Eigenvalues --- 0.00804 0.00966 0.01152 0.01435 0.01634 Eigenvalues --- 0.01809 0.01917 0.02051 0.02080 0.02082 Eigenvalues --- 0.02139 0.02153 0.02178 0.02190 0.02193 Eigenvalues --- 0.02203 0.02211 0.02221 0.02236 0.02243 Eigenvalues --- 0.02261 0.02263 0.02273 0.02296 0.02420 Eigenvalues --- 0.02497 0.02528 0.03274 0.04660 0.04691 Eigenvalues --- 0.04938 0.05187 0.05506 0.05564 0.05590 Eigenvalues --- 0.05854 0.06022 0.06716 0.06927 0.07439 Eigenvalues --- 0.07571 0.08593 0.08611 0.09767 0.12743 Eigenvalues --- 0.15143 0.15645 0.15805 0.15878 0.15957 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16017 Eigenvalues --- 0.16028 0.16093 0.16203 0.16793 0.18446 Eigenvalues --- 0.18980 0.19379 0.20849 0.22041 0.22169 Eigenvalues --- 0.22386 0.22992 0.23265 0.23448 0.23972 Eigenvalues --- 0.24300 0.24701 0.24747 0.24955 0.25035 Eigenvalues --- 0.25099 0.25268 0.25813 0.26072 0.27085 Eigenvalues --- 0.27792 0.29501 0.29942 0.30991 0.31672 Eigenvalues --- 0.32997 0.34052 0.34457 0.34514 0.34574 Eigenvalues --- 0.34699 0.34755 0.34840 0.35335 0.35418 Eigenvalues --- 0.35423 0.35474 0.35497 0.35504 0.35596 Eigenvalues --- 0.35881 0.35926 0.35992 0.36600 0.37016 Eigenvalues --- 0.40322 0.40489 0.41260 0.42209 0.42444 Eigenvalues --- 0.43001 0.44312 0.45517 0.46012 0.46755 Eigenvalues --- 0.46944 0.47003 0.47608 0.47823 0.48108 Eigenvalues --- 0.48334 0.48963 0.49674 0.51463 0.52294 Eigenvalues --- 0.52826 0.54177 0.54654 0.56576 0.59685 Eigenvalues --- 0.63509 0.68288 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.06498071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76817119D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 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0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.813215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976948 6.695877 2 9 0 -1.993769 10.815513 2.800094 3 9 0 2.388009 9.358653 -0.035174 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111586 11.204812 5.090109 6 7 0 2.123540 10.932243 5.938792 7 7 0 2.689370 12.625409 4.551744 8 7 0 -0.489882 7.380824 6.490544 9 7 0 3.765744 4.211899 11.969811 10 6 0 3.042729 11.808914 5.576658 11 6 0 1.465897 12.211276 4.272133 12 6 0 -0.110283 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184745 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366638 7.119361 3.456404 16 6 0 -1.476256 7.894440 5.808790 17 6 0 -2.183983 7.277408 8.050790 18 6 0 -0.864779 7.031653 7.769281 19 6 0 2.980460 4.691930 11.259666 20 6 0 0.122770 6.436820 8.679322 21 6 0 -0.115455 6.359794 10.059216 22 6 0 0.815429 5.786069 10.908556 23 6 0 2.015123 5.281615 10.386991 24 6 0 2.268603 5.359682 9.011270 25 6 0 1.327916 5.932775 8.170685 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978978 28 6 0 1.300802 9.718923 0.666418 29 6 0 0.337348 10.504869 0.054685 30 6 0 -0.781143 10.868674 0.796919 31 6 0 -0.894114 10.438533 2.108586 32 1 0 4.000729 11.864040 6.076391 33 1 0 0.809910 12.608173 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211442 8.977887 4.142843 36 1 0 -2.733967 7.070127 8.957615 37 1 0 -1.029339 6.766363 10.479664 38 1 0 0.623677 5.733470 11.974790 39 1 0 3.196916 4.969017 8.608386 40 1 0 1.518709 5.986857 7.104741 41 1 0 1.958575 8.674416 2.424217 42 1 0 0.461077 10.822339 -0.974528 43 1 0 -1.567674 11.481688 0.370865 44 1 0 -0.941764 11.084260 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498850 3.638391 47 1 0 -2.261370 6.517980 3.635952 48 1 0 -1.366070 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441708 3.878009 5.595184 2.844825 0.000000 6 N 5.932558 5.178541 6.183396 3.081119 1.348558 7 N 7.627051 5.317499 5.639355 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375934 9 N 9.342716 12.683194 13.134188 9.003075 10.162464 10 C 7.212738 5.836306 6.158335 4.061086 2.081102 11 C 6.590342 4.010530 5.247918 3.810311 1.344467 12 C 4.083895 3.009822 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437505 3.842947 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334365 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067626 5.338467 19 C 8.183046 11.567437 12.235306 7.969155 9.163719 20 C 3.979620 7.630073 9.466301 4.743875 6.049293 21 C 4.695144 8.722176 10.823918 6.068072 7.047826 22 C 6.069151 9.946561 11.619019 6.954018 7.956432 23 C 6.759137 10.210595 11.197446 6.756147 7.997349 24 C 6.292586 9.301216 9.891621 5.598233 7.133003 25 C 4.977817 7.982355 8.955253 4.460299 6.109920 26 C 5.261052 2.372395 3.624050 2.357579 3.009881 27 C 6.418432 3.621597 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835694 3.614951 2.350978 4.946038 5.142456 30 C 6.922925 2.342220 3.607779 4.796172 4.703923 31 C 5.602606 1.352604 4.066224 3.684738 3.674166 32 H 8.000491 6.911407 6.799195 4.784352 3.123217 33 H 6.770910 3.402648 5.061328 4.301730 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242183 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447639 7.245059 10.599162 6.036192 6.844085 37 H 4.418990 8.735076 11.356058 6.572385 7.302787 38 H 6.765740 10.809868 12.668625 7.976312 8.807523 39 H 7.118185 9.739660 9.728019 5.785089 7.457346 40 H 4.922085 7.360939 7.943745 3.609389 5.608168 41 H 6.555177 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364790 2.554701 4.507724 5.765582 5.433816 44 H 4.146274 2.310780 6.150719 3.359431 2.072050 45 H 3.494617 3.840857 6.765599 2.718808 2.043684 46 H 4.204255 4.648605 5.471178 2.622918 5.177453 47 H 3.462101 4.386235 6.569879 3.940319 5.954645 48 H 4.608886 3.467645 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432128 0.000000 9 N 9.177856 11.268250 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955390 0.000000 11 C 2.201402 1.321580 5.663893 11.337264 2.085684 12 C 2.431923 3.599885 3.369580 10.035226 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286446 14 C 4.606664 5.891345 2.475509 10.044095 5.724267 15 C 5.734253 6.925860 3.169079 10.357257 6.777161 16 C 4.712078 6.427649 1.304424 8.888073 5.983161 17 C 6.031012 8.037040 2.305437 7.755986 7.346727 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245454 10.393317 6.482126 1.162500 9.107795 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549678 8.800979 3.730700 4.829857 7.730483 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192206 9.404043 5.085669 2.591194 8.173183 24 C 6.365108 8.535526 4.248331 3.508818 7.347682 25 C 5.532544 7.729272 2.867772 4.830918 6.648201 26 C 4.016759 4.363156 4.421263 11.334530 4.646426 27 C 4.388662 4.473573 5.177135 11.499834 4.768887 28 C 5.472382 5.046933 6.526384 12.812881 5.613629 29 C 6.164076 5.500203 7.201683 13.904157 6.285841 30 C 5.905936 5.406412 6.683359 13.777530 6.192895 31 C 4.901068 4.857243 5.358595 12.559021 5.422564 32 H 2.100242 2.150325 6.358957 9.661411 1.081913 33 H 3.230183 2.148998 6.156226 12.280275 3.145784 34 H 3.255719 5.040978 1.904534 8.155327 4.397423 35 H 5.083012 6.122873 3.320553 10.940878 6.138148 36 H 6.901059 8.926671 3.349461 7.712914 8.201049 37 H 6.922046 9.126744 4.072058 5.633705 8.127025 38 H 8.106177 10.337675 5.833588 3.491101 9.148712 39 H 6.621097 8.679532 4.888205 3.492273 7.483271 40 H 5.116845 7.208233 2.520877 5.645223 6.209189 41 H 4.180578 4.546513 4.919688 10.691037 4.575845 42 H 7.111248 6.225434 8.275001 14.905524 7.110295 43 H 6.702892 6.075382 7.445078 14.691178 6.961549 44 H 3.259875 3.955162 4.079742 10.964750 4.116326 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635318 6.960766 2.985410 9.629148 6.663781 47 H 6.634472 7.915124 3.468626 10.540271 7.739108 48 H 6.076571 6.932349 4.175693 11.318301 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669198 18 C 6.670127 4.379779 4.263667 3.667413 4.342863 19 C 10.375937 8.958926 8.918263 8.913416 9.256380 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380385 6.405421 6.522584 6.142143 6.763100 22 C 9.260049 7.483841 7.588118 7.339695 7.878683 23 C 9.258150 7.670876 7.619602 7.537170 7.927587 24 C 8.369474 6.824736 6.587481 6.593315 6.867895 25 C 7.391707 5.626502 5.332378 5.231775 5.558152 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350733 4.392972 3.848370 4.420310 4.633899 31 C 3.659673 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211449 6.628631 7.627906 33 H 1.081161 2.855710 3.586420 4.860490 5.904852 34 H 4.399751 2.662405 1.921861 2.469287 3.061164 35 H 4.898402 2.735573 2.167468 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668803 37 H 8.625933 6.561972 6.816673 6.309087 7.040210 38 H 10.099615 8.346824 8.550955 8.270922 8.856915 39 H 8.616834 7.279899 6.927663 7.069043 7.210611 40 H 6.838849 5.136530 4.613815 4.607242 4.787291 41 H 4.020809 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172638 6.056876 43 H 4.995472 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748973 10.280308 6.755402 27 C 4.868146 7.229713 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896950 11.845202 8.738797 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853193 6.606903 11.479461 7.760305 32 H 6.769542 7.948969 7.063356 8.907662 7.160204 33 H 5.721094 7.615806 7.214210 11.288831 8.079672 34 H 2.422264 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603783 2.939298 37 H 4.825905 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033665 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621922 13.914191 10.608677 43 H 6.515192 8.777075 8.662184 13.614416 9.866040 44 H 3.376299 5.132749 5.001088 9.872145 6.121533 45 H 2.554506 3.921225 3.532264 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565367 5.077943 47 H 2.689288 4.480348 4.393033 9.430390 5.579095 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029664 9.069749 9.021350 7.911980 6.702073 27 C 8.692671 9.599127 9.350888 8.127891 7.044130 28 C 10.075425 10.982000 10.709318 9.464469 8.405336 29 C 10.838695 11.844921 11.698455 10.508239 9.367749 30 C 10.322950 11.429223 11.445690 10.350145 9.120508 31 C 8.969668 10.099873 10.177890 9.134799 7.873267 32 H 7.943713 8.392716 8.114938 7.343054 6.834464 33 H 9.099045 10.063889 10.120570 9.215961 8.157976 34 H 5.100226 5.994689 5.839509 4.721675 3.527333 35 H 6.800812 8.069977 8.397360 7.540808 6.166302 36 H 2.928260 4.248905 5.272167 5.287174 4.290889 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243317 9.035117 8.655637 7.380572 6.398142 42 H 11.915964 12.911130 12.735728 11.524926 10.406448 43 H 11.054722 12.213197 12.312600 11.262885 10.000604 44 H 7.088352 8.245440 8.554777 7.776739 6.540906 45 H 5.419371 6.517939 6.812132 6.091207 4.901689 46 H 6.433015 7.420056 7.299394 6.144402 4.914532 47 H 6.774091 7.930521 8.086626 7.124350 5.812852 48 H 7.825884 8.928167 8.927564 7.816002 6.534535 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615572 5.598573 6.415524 7.178346 7.192349 33 H 3.149597 3.674746 4.083369 4.072521 3.594071 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294785 8.305981 9.593718 10.024599 9.210832 37 H 8.335290 9.139556 10.509375 11.159052 10.518846 38 H 10.049175 10.624134 12.009230 12.842785 12.380979 39 H 8.133348 8.164120 9.446253 10.582465 10.566452 40 H 5.880839 6.106266 7.444985 8.456437 8.301210 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051899 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732266 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028784 4.975164 0.000000 35 H 2.829671 7.117553 4.765313 3.473883 0.000000 36 H 7.851141 8.754381 8.538563 5.212289 5.205248 37 H 9.142104 8.406944 9.278349 5.630284 6.814948 38 H 11.035547 9.153113 10.906479 7.019329 8.938878 39 H 9.428654 7.389076 9.489440 5.009783 8.078517 40 H 7.113417 6.462136 7.567523 2.739434 5.624333 41 H 3.368912 5.261414 4.239398 3.170841 4.520488 42 H 3.389608 7.957999 4.839485 6.929729 6.060680 43 H 2.135774 7.981625 4.095748 6.552526 4.572885 44 H 2.807000 5.154148 2.675753 3.642078 2.556318 45 H 4.104641 4.599780 3.785859 2.555355 3.025012 46 H 4.245930 7.406777 6.246589 2.638699 3.062198 47 H 4.424135 8.587781 6.821958 3.869896 2.512085 48 H 3.062222 7.870174 5.725862 3.736326 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305356 0.000000 38 H 4.707842 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763598 4.300032 4.958091 2.472513 0.000000 41 H 8.202376 8.801052 10.081893 7.314876 5.415142 42 H 11.087599 12.242173 13.914304 11.557613 9.474970 43 H 9.723907 11.167449 13.133739 11.531389 9.223016 44 H 6.023364 7.103447 9.054743 8.290140 6.096474 45 H 4.826320 5.526135 7.338607 6.660501 4.587269 46 H 5.802897 6.868023 8.444695 6.372245 4.036930 47 H 5.371062 6.958160 8.858622 7.544353 5.157867 48 H 6.700406 8.105634 9.917239 8.081462 5.697084 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392858 6.056014 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903237 4.822850 48 H 3.550729 5.128711 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508278754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 856 39. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 0.000000637 0.000000271 2 9 0.000000375 0.000001086 0.000000669 3 9 -0.000000353 0.000000421 -0.000000114 4 8 -0.000000137 -0.000000073 -0.000000064 5 7 0.000000578 -0.000000061 0.000000395 6 7 0.000000782 -0.000000634 0.000000275 7 7 0.000000953 -0.000000535 0.000000497 8 7 -0.000000155 0.000000073 -0.000000271 9 7 -0.000000442 -0.000002109 -0.000001158 10 6 0.000000931 -0.000000664 0.000000265 11 6 0.000000920 -0.000000099 0.000000480 12 6 0.000000470 0.000000153 0.000000348 13 6 0.000000045 0.000000343 0.000000123 14 6 -0.000000166 0.000000616 0.000000209 15 6 -0.000000627 0.000000861 -0.000000050 16 6 -0.000000319 0.000000495 0.000000001 17 6 -0.000000129 0.000000256 0.000000048 18 6 -0.000000151 -0.000000152 0.000000064 19 6 -0.000000429 -0.000001721 -0.000001014 20 6 -0.000000167 -0.000000530 -0.000000354 21 6 -0.000000068 -0.000000707 -0.000000337 22 6 -0.000000207 -0.000001087 -0.000000568 23 6 -0.000000250 -0.000001397 -0.000000710 24 6 -0.000000459 -0.000001142 -0.000000795 25 6 -0.000000427 -0.000000727 -0.000000590 26 6 0.000000051 0.000000571 0.000000133 27 6 -0.000000285 0.000000420 0.000000134 28 6 -0.000000203 0.000000573 0.000000168 29 6 -0.000000012 0.000000972 0.000000278 30 6 0.000000041 0.000001157 0.000000623 31 6 0.000000173 0.000000860 0.000000584 32 1 0.000000958 -0.000001113 0.000000198 33 1 0.000000919 0.000000219 0.000000710 34 1 -0.000000129 -0.000000095 -0.000000182 35 1 -0.000000000 0.000000933 0.000000367 36 1 -0.000000024 0.000000192 0.000000091 37 1 0.000000083 -0.000000558 -0.000000162 38 1 -0.000000047 -0.000001261 -0.000000528 39 1 -0.000000594 -0.000001337 -0.000000973 40 1 -0.000000481 -0.000000617 -0.000000591 41 1 -0.000000322 0.000000130 -0.000000165 42 1 -0.000000092 0.000001132 0.000000371 43 1 0.000000217 0.000001445 0.000000723 44 1 0.000000624 0.000000461 0.000000618 45 1 0.000000499 0.000000040 0.000000342 46 1 -0.000000749 0.000000554 -0.000000277 47 1 -0.000000730 0.000001028 -0.000000079 48 1 -0.000000634 0.000000989 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000034 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 22 51 DE= 2.77D-11 DEPred=-4.81D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00289 0.00319 0.00422 0.00553 Eigenvalues --- 0.00801 0.00962 0.01143 0.01438 0.01635 Eigenvalues --- 0.01809 0.01916 0.02046 0.02080 0.02081 Eigenvalues --- 0.02139 0.02152 0.02177 0.02191 0.02193 Eigenvalues --- 0.02204 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02263 0.02275 0.02295 0.02419 Eigenvalues --- 0.02497 0.02524 0.03274 0.04659 0.04693 Eigenvalues --- 0.04906 0.05195 0.05508 0.05565 0.05588 Eigenvalues --- 0.05843 0.06021 0.06719 0.06933 0.07431 Eigenvalues --- 0.07538 0.08582 0.08611 0.09769 0.12749 Eigenvalues --- 0.15191 0.15654 0.15776 0.15866 0.15959 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16016 Eigenvalues --- 0.16029 0.16096 0.16213 0.16787 0.18328 Eigenvalues --- 0.18955 0.19381 0.20969 0.22037 0.22137 Eigenvalues --- 0.22372 0.22989 0.23274 0.23445 0.23976 Eigenvalues --- 0.24272 0.24694 0.24757 0.24954 0.25036 Eigenvalues --- 0.25096 0.25277 0.25816 0.26036 0.27065 Eigenvalues --- 0.27802 0.29515 0.29951 0.31034 0.31660 Eigenvalues --- 0.33070 0.34059 0.34457 0.34511 0.34575 Eigenvalues --- 0.34701 0.34747 0.34837 0.35335 0.35419 Eigenvalues --- 0.35427 0.35472 0.35490 0.35505 0.35577 Eigenvalues --- 0.35902 0.35927 0.35990 0.36586 0.37026 Eigenvalues --- 0.40317 0.40477 0.41256 0.42248 0.42446 Eigenvalues --- 0.43039 0.44341 0.45517 0.46059 0.46750 Eigenvalues --- 0.46940 0.46991 0.47608 0.47873 0.48109 Eigenvalues --- 0.48340 0.49018 0.49756 0.51377 0.52347 Eigenvalues --- 0.52784 0.54167 0.54662 0.56579 0.59693 Eigenvalues --- 0.63558 0.68275 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.46766121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73357228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.372239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976956 6.695881 2 9 0 -1.993769 10.815515 2.800094 3 9 0 2.388003 9.358643 -0.035178 4 8 0 1.080971 8.426201 4.480683 5 7 0 1.111590 11.204814 5.090106 6 7 0 2.123542 10.932247 5.938793 7 7 0 2.689381 12.625402 4.551735 8 7 0 -0.489882 7.380829 6.490547 9 7 0 3.765743 4.211894 11.969810 10 6 0 3.042734 11.808914 5.576656 11 6 0 1.465907 12.211271 4.272123 12 6 0 -0.110281 10.434044 5.116551 13 6 0 -0.055152 9.193706 4.184745 14 6 0 -1.353013 8.343198 4.379387 15 6 0 -1.366642 7.119364 3.456410 16 6 0 -1.476255 7.894447 5.808794 17 6 0 -2.183983 7.277413 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980460 4.691926 11.259666 20 6 0 0.122770 6.436821 8.679324 21 6 0 -0.115469 6.359764 10.059214 22 6 0 0.815414 5.786037 10.908553 23 6 0 2.015122 5.281612 10.386991 24 6 0 2.268616 5.359711 9.011275 25 6 0 1.327929 5.932804 8.170691 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185951 9.288719 1.978977 28 6 0 1.300798 9.718916 0.666415 29 6 0 0.337344 10.504862 0.054682 30 6 0 -0.781146 10.868670 0.796917 31 6 0 -0.894115 10.438532 2.108585 32 1 0 4.000733 11.864040 6.076392 33 1 0 0.809923 12.608165 3.509845 34 1 0 0.896689 7.978657 5.329824 35 1 0 -2.211442 8.977892 4.142846 36 1 0 -2.733968 7.070134 8.957618 37 1 0 -1.029364 6.766307 10.479661 38 1 0 0.623651 5.733414 11.974784 39 1 0 3.196939 4.969069 8.608393 40 1 0 1.518733 5.986909 7.104750 41 1 0 1.958572 8.674412 2.424216 42 1 0 0.461071 10.822329 -0.974532 43 1 0 -1.567677 11.481684 0.370863 44 1 0 -0.941760 11.084265 4.839886 45 1 0 -0.250783 10.109820 6.149148 46 1 0 -0.486058 6.498853 3.638395 47 1 0 -2.261373 6.517985 3.635960 48 1 0 -1.366075 7.427760 2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241135 4.792784 0.000000 5 N 5.441709 3.878010 5.595186 2.844824 0.000000 6 N 5.932557 5.178543 6.183405 3.081121 1.348558 7 N 7.627053 5.317502 5.639354 4.497257 2.190282 8 N 2.553689 5.261006 7.401287 2.756798 4.375935 9 N 9.342717 12.683196 13.134189 9.003077 10.162469 10 C 7.212738 5.836309 6.158342 4.061086 2.081102 11 C 6.590345 4.010532 5.247913 3.810306 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874922 2.437505 3.842947 15 C 3.712523 3.805991 5.594900 2.957662 5.049901 16 C 1.734544 4.225249 7.157399 2.930196 4.262862 17 C 1.713002 6.334366 9.519322 4.972457 5.920384 18 C 2.540604 6.347051 8.769555 4.067628 5.338471 19 C 8.183046 11.567439 12.235307 7.969157 9.163724 20 C 3.979620 7.630075 9.466301 4.743877 6.049298 21 C 4.695144 8.722188 10.823927 6.068084 7.047853 22 C 6.069150 9.946571 11.619028 6.954028 7.956456 23 C 6.759137 10.210597 11.197447 6.756149 7.997355 24 C 6.292588 9.301209 9.891613 5.598225 7.132987 25 C 4.977819 7.982346 8.955245 4.460289 6.109901 26 C 5.261052 2.372395 3.624049 2.357579 3.009882 27 C 6.418432 3.621596 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670410 29 C 7.835693 3.614952 2.350978 4.946038 5.142458 30 C 6.922924 2.342220 3.607779 4.796172 4.703925 31 C 5.602605 1.352604 4.066224 3.684738 3.674168 32 H 8.000490 6.911410 6.799205 4.784353 3.123217 33 H 6.770915 3.402650 5.061315 4.301723 2.134859 34 H 4.095729 4.775148 5.736865 0.977392 3.242181 35 H 2.843761 2.286312 6.225411 3.355366 4.110842 36 H 2.447638 7.245059 10.599162 6.036193 6.844089 37 H 4.418988 8.735096 11.356075 6.572404 7.302830 38 H 6.765738 10.809883 12.668639 7.976327 8.807559 39 H 7.118187 9.739647 9.728003 5.785073 7.457315 40 H 4.922088 7.360921 7.943726 3.609364 5.608127 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146278 2.310779 6.150719 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043683 46 H 4.204254 4.648603 5.471176 2.622918 5.177453 47 H 3.462098 4.386234 6.569878 3.940319 5.954645 48 H 4.608884 3.467644 4.877596 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432127 0.000000 9 N 9.177861 11.268252 7.627242 0.000000 10 C 1.320834 1.357194 5.737814 9.955394 0.000000 11 C 2.201402 1.321580 5.663893 11.337268 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293314 4.409499 2.965171 10.001246 4.286447 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734255 6.925858 3.169079 10.357255 6.777161 16 C 4.712077 6.427648 1.304424 8.888074 5.983160 17 C 6.031013 8.037043 2.305437 7.755987 7.346729 18 C 5.243602 7.367134 1.377548 6.858367 6.549692 19 C 8.245459 10.393320 6.482126 1.162500 9.107798 20 C 5.632269 7.869118 2.461146 5.389699 6.856539 21 C 6.549706 8.801008 3.730703 4.829857 7.730512 22 C 7.272771 9.523540 4.875032 3.508366 8.346564 23 C 7.192211 9.404046 5.085670 2.591194 8.173186 24 C 6.365089 8.535503 4.248329 3.508818 7.347659 25 C 5.532522 7.729247 2.867769 4.830918 6.648176 26 C 4.016764 4.363156 4.421263 11.334532 4.646429 27 C 4.388668 4.473572 5.177135 11.499836 4.768891 28 C 5.472389 5.046933 6.526385 12.812883 5.613635 29 C 6.164083 5.500205 7.201683 13.904158 6.285847 30 C 5.905941 5.406415 6.683359 13.777532 6.192901 31 C 4.901071 4.857245 5.358595 12.559023 5.422568 32 H 2.100242 2.150325 6.358956 9.661414 1.081913 33 H 3.230183 2.148998 6.156226 12.280278 3.145784 34 H 3.255719 5.040973 1.904535 8.155329 4.397420 35 H 5.083011 6.122873 3.320553 10.940879 6.138148 36 H 6.901060 8.926675 3.349461 7.712916 8.201051 37 H 6.922092 9.126794 4.072064 5.633704 8.127074 38 H 8.106216 10.337718 5.833591 3.491102 9.148755 39 H 6.621061 8.679489 4.888201 3.492274 7.483227 40 H 5.116797 7.208182 2.520871 5.645222 6.209138 41 H 4.180585 4.546509 4.919688 10.691038 4.575848 42 H 7.111255 6.225437 8.275001 14.905525 7.110302 43 H 6.702896 6.075386 7.445078 14.691180 6.961555 44 H 3.259875 3.955164 4.079744 10.964756 4.116326 45 H 2.521518 4.186221 2.760637 9.208589 3.749923 46 H 5.635319 6.960762 2.985409 9.629146 6.663781 47 H 6.634473 7.915122 3.468624 10.540268 7.739108 48 H 6.076574 6.932348 4.175693 11.318300 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380378 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207149 4.782712 4.811489 3.912241 4.669195 18 C 6.670130 4.379784 4.263670 3.667413 4.342862 19 C 10.375941 8.958931 8.918266 8.913417 9.256379 20 C 7.387266 5.359613 5.275729 4.929672 5.473851 21 C 8.380412 6.405444 6.522596 6.142147 6.763095 22 C 9.260074 7.483861 7.588129 7.339698 7.878679 23 C 9.258154 7.670882 7.619604 7.537171 7.927586 24 C 8.369455 6.824726 6.587474 6.593313 6.867897 25 C 7.391685 5.626489 5.332369 5.231772 5.558155 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725347 3.582787 2.532741 3.619713 3.661234 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350734 4.392971 3.848370 4.420309 4.633897 31 C 3.659673 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211450 6.628631 7.627907 33 H 1.081161 2.855710 3.586415 4.860488 5.904847 34 H 4.399746 2.662405 1.921861 2.469287 3.061165 35 H 4.898402 2.735572 2.167468 1.093475 2.153836 36 H 8.125522 5.740508 5.870769 4.948528 5.668800 37 H 8.625980 6.562009 6.816694 6.309094 7.040203 38 H 10.099654 8.346852 8.550971 8.270926 8.856908 39 H 8.616797 7.279878 6.927649 7.069038 7.210615 40 H 6.838804 5.136500 4.613793 4.607236 4.787299 41 H 4.020802 3.824281 2.724741 3.859921 3.813219 42 H 5.519624 6.130130 5.434799 6.172637 6.056874 43 H 4.995474 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809740 4.220779 45 H 3.299445 1.091384 2.176331 2.732749 4.175980 46 H 6.069885 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170070 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501336 3.715849 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203223 4.267186 1.428694 2.798505 24 C 5.541194 4.942241 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738799 29 C 6.573675 8.983947 8.545369 12.896819 9.538314 30 C 5.869249 8.214852 7.958868 12.718921 9.087942 31 C 4.528002 6.853194 6.606904 11.479463 7.760306 32 H 6.769540 7.948969 7.063357 8.907665 7.160206 33 H 5.721094 7.615812 7.214215 11.288834 8.079677 34 H 2.422265 4.169647 3.154449 7.092794 3.767673 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603785 2.939300 37 H 4.825910 2.737475 2.728303 4.581501 2.162680 38 H 6.862879 5.066008 4.646190 2.674068 3.406717 39 H 6.183392 5.881640 4.632054 2.674494 3.407323 40 H 3.779968 4.033671 2.685932 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050833 9.621923 13.914192 10.608679 43 H 6.515191 8.777075 8.662185 13.614418 9.866041 44 H 3.376301 5.132754 5.001094 9.872152 6.121539 45 H 2.554507 3.921230 3.532269 8.118614 4.475741 46 H 2.763839 4.791489 4.182291 8.565366 5.077941 47 H 2.689287 4.480344 4.393030 9.430387 5.579090 48 H 3.434349 5.703660 5.399135 10.233651 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029676 9.069759 9.021352 7.911973 6.702065 27 C 8.692682 9.599136 9.350889 8.127883 7.044121 28 C 10.075435 10.982009 10.709319 9.464461 8.405327 29 C 10.838705 11.844930 11.698456 10.508232 9.367741 30 C 10.322961 11.429232 11.445691 10.350138 9.120500 31 C 8.969679 10.099883 10.177892 9.134792 7.873258 32 H 7.943742 8.392744 8.114941 7.343028 6.834436 33 H 9.099072 10.063913 10.120574 9.215943 8.157957 34 H 5.100236 5.994699 5.839510 4.721667 3.527323 35 H 6.800817 8.069981 8.397361 7.540806 6.166299 36 H 2.928255 4.248902 5.272170 5.287180 4.290895 37 H 1.085015 2.132624 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243327 9.035126 8.655639 7.380564 6.398133 42 H 11.915974 12.911139 12.735730 11.524919 10.406440 43 H 11.054733 12.213207 12.312602 11.262878 10.000596 44 H 7.088375 8.245460 8.554783 7.776730 6.540895 45 H 5.419396 6.517961 6.812139 6.091197 4.901677 46 H 6.433009 7.420050 7.299392 6.144405 4.914536 47 H 6.774079 7.930510 8.086622 7.124354 5.812858 48 H 7.825881 8.928164 8.927563 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615576 5.598579 6.415532 7.178354 7.192356 33 H 3.149590 3.674735 4.083358 4.072513 3.594067 34 H 3.193277 3.609448 4.993915 5.875517 5.631567 35 H 2.762423 4.039953 4.997051 5.053813 4.100735 36 H 7.294786 8.305981 9.593718 10.024598 9.210832 37 H 8.335310 9.139574 10.509393 11.159071 10.518865 38 H 10.049191 10.624149 12.009245 12.842800 12.380994 39 H 8.133333 8.164105 9.446238 10.582450 10.566438 40 H 5.880819 6.106246 7.444966 8.456420 8.301192 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220764 47 H 4.003936 4.722987 5.634999 5.956011 5.401824 48 H 2.662818 3.187498 3.923649 4.231867 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460271 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028783 4.975158 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851141 8.754381 8.538571 5.212290 5.205247 37 H 9.142124 8.406993 9.278395 5.630301 6.814956 38 H 11.035562 9.153157 10.906516 7.019342 8.938883 39 H 9.428640 7.389028 9.489406 5.009769 8.078512 40 H 7.113399 6.462082 7.567482 2.739409 5.624327 41 H 3.368912 5.261420 4.239386 3.170841 4.520487 42 H 3.389608 7.958008 4.839478 6.929729 6.060679 43 H 2.135774 7.981632 4.095747 6.552525 4.572884 44 H 2.807000 5.154147 2.675757 3.642079 2.556318 45 H 4.104640 4.599779 3.785861 2.555355 3.025010 46 H 4.245928 7.406777 6.246582 2.638700 3.062198 47 H 4.424134 8.587781 6.821955 3.869896 2.512086 48 H 3.062221 7.870177 5.725857 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305341 0.000000 38 H 4.707836 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763608 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801069 10.081907 7.314859 5.415121 42 H 11.087599 12.242191 13.914319 11.557598 9.474953 43 H 9.723907 11.167468 13.133754 11.531375 9.222999 44 H 6.023369 7.103485 9.054772 8.290121 6.096448 45 H 4.826325 5.526175 7.338638 6.660481 4.587238 46 H 5.802895 6.868015 8.444687 6.372251 4.036941 47 H 5.371058 6.958143 8.858606 7.544363 5.157882 48 H 6.700403 8.105629 9.917235 8.081465 5.697089 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392855 6.056011 4.762064 4.404353 47 H 4.891466 6.869914 5.981671 4.903238 4.822849 48 H 3.550729 5.128710 4.541500 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507599838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000024 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3116 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000687 0.000000307 2 9 0.000000287 0.000001118 0.000000694 3 9 -0.000000419 0.000000444 -0.000000049 4 8 -0.000000098 -0.000000025 -0.000000187 5 7 0.000000709 -0.000000218 0.000000431 6 7 0.000000710 -0.000000526 0.000000201 7 7 0.000001052 -0.000000426 0.000000454 8 7 -0.000000199 -0.000000033 0.000000073 9 7 -0.000000476 -0.000002078 -0.000001187 10 6 0.000000854 -0.000000844 0.000000311 11 6 0.000000824 -0.000000088 0.000000591 12 6 0.000000537 0.000000168 0.000000379 13 6 0.000000080 0.000000391 0.000000247 14 6 -0.000000139 0.000000637 0.000000091 15 6 -0.000000597 0.000000805 -0.000000051 16 6 -0.000000007 0.000000353 0.000000198 17 6 0.000000039 0.000000207 0.000000027 18 6 -0.000000133 -0.000000043 -0.000000297 19 6 -0.000000272 -0.000001837 -0.000000875 20 6 -0.000000238 -0.000000501 -0.000000375 21 6 -0.000000098 -0.000000681 -0.000000403 22 6 -0.000000112 -0.000001096 -0.000000530 23 6 -0.000000394 -0.000001303 -0.000000798 24 6 -0.000000500 -0.000001164 -0.000000850 25 6 -0.000000422 -0.000000765 -0.000000570 26 6 -0.000000044 0.000000544 0.000000315 27 6 -0.000000041 0.000000353 -0.000000067 28 6 -0.000000265 0.000000650 0.000000047 29 6 -0.000000071 0.000000961 0.000000419 30 6 0.000000208 0.000001110 0.000000480 31 6 0.000000052 0.000001031 0.000000368 32 1 0.000000987 -0.000001093 0.000000186 33 1 0.000000864 0.000000248 0.000000652 34 1 -0.000000219 -0.000000152 -0.000000087 35 1 -0.000000058 0.000000969 0.000000344 36 1 0.000000016 0.000000209 0.000000061 37 1 0.000000098 -0.000000499 -0.000000158 38 1 -0.000000008 -0.000001227 -0.000000515 39 1 -0.000000617 -0.000001371 -0.000000946 40 1 -0.000000525 -0.000000642 -0.000000572 41 1 -0.000000285 0.000000093 -0.000000133 42 1 -0.000000096 0.000001111 0.000000439 43 1 0.000000246 0.000001416 0.000000766 44 1 0.000000600 0.000000469 0.000000563 45 1 0.000000496 0.000000025 0.000000367 46 1 -0.000000743 0.000000556 -0.000000264 47 1 -0.000000762 0.000001030 -0.000000066 48 1 -0.000000636 0.000001030 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000617 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 0.000000047 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 52 DE= 9.09D-12 DEPred=-5.37D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00285 0.00322 0.00436 0.00483 Eigenvalues --- 0.00806 0.00972 0.01164 0.01439 0.01633 Eigenvalues --- 0.01809 0.01918 0.02051 0.02080 0.02083 Eigenvalues --- 0.02139 0.02154 0.02177 0.02190 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02260 0.02267 0.02274 0.02298 0.02421 Eigenvalues --- 0.02497 0.02537 0.03277 0.04663 0.04690 Eigenvalues --- 0.04971 0.05181 0.05508 0.05566 0.05591 Eigenvalues --- 0.05889 0.06029 0.06721 0.06920 0.07440 Eigenvalues --- 0.07627 0.08588 0.08611 0.09780 0.12750 Eigenvalues --- 0.15146 0.15646 0.15803 0.15880 0.15958 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16016 Eigenvalues --- 0.16028 0.16097 0.16205 0.16790 0.18493 Eigenvalues --- 0.18974 0.19324 0.20779 0.22044 0.22207 Eigenvalues --- 0.22415 0.23002 0.23271 0.23454 0.23972 Eigenvalues --- 0.24296 0.24684 0.24747 0.24959 0.25033 Eigenvalues --- 0.25109 0.25275 0.25813 0.26090 0.27045 Eigenvalues --- 0.27797 0.29499 0.29937 0.31000 0.31661 Eigenvalues --- 0.32985 0.34039 0.34459 0.34513 0.34575 Eigenvalues --- 0.34714 0.34749 0.34839 0.35335 0.35420 Eigenvalues --- 0.35422 0.35474 0.35499 0.35506 0.35608 Eigenvalues --- 0.35858 0.35926 0.36002 0.36608 0.37028 Eigenvalues --- 0.40314 0.40493 0.41301 0.42293 0.42442 Eigenvalues --- 0.43002 0.44362 0.45517 0.45924 0.46741 Eigenvalues --- 0.46944 0.47008 0.47611 0.47847 0.48106 Eigenvalues --- 0.48334 0.48987 0.49717 0.51426 0.52292 Eigenvalues --- 0.52787 0.54209 0.54622 0.56588 0.59687 Eigenvalues --- 0.63561 0.68286 1.26558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.53660203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79854838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23711 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.997104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964510 7.976952 6.695877 2 9 0 -1.993770 10.815510 2.800091 3 9 0 2.388017 9.358661 -0.035168 4 8 0 1.080973 8.426201 4.480684 5 7 0 1.111579 11.204815 5.090109 6 7 0 2.123536 10.932250 5.938790 7 7 0 2.689355 12.625424 4.551746 8 7 0 -0.489881 7.380819 6.490541 9 7 0 3.765738 4.211887 11.969810 10 6 0 3.042720 11.808928 5.576657 11 6 0 1.465884 12.211284 4.272135 12 6 0 -0.110287 10.434038 5.116554 13 6 0 -0.055152 9.193703 4.184745 14 6 0 -1.353010 8.343188 4.379382 15 6 0 -1.366631 7.119356 3.456403 16 6 0 -1.476254 7.894437 5.808788 17 6 0 -2.183979 7.277413 8.050791 18 6 0 -0.864777 7.031653 7.769281 19 6 0 2.980457 4.691920 11.259664 20 6 0 0.122771 6.436818 8.679321 21 6 0 -0.115440 6.359821 10.059220 22 6 0 0.815441 5.786093 10.908560 23 6 0 2.015121 5.281608 10.386989 24 6 0 2.268588 5.359647 9.011265 25 6 0 1.327903 5.932743 8.170680 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300808 9.718928 0.666421 29 6 0 0.337353 10.504872 0.054687 30 6 0 -0.781140 10.868675 0.796919 31 6 0 -0.894113 10.438533 2.108585 32 1 0 4.000720 11.864057 6.076390 33 1 0 0.809893 12.608179 3.509863 34 1 0 0.896689 7.978650 5.329821 35 1 0 -2.211442 8.977878 4.142839 36 1 0 -2.733962 7.070135 8.957617 37 1 0 -1.029312 6.766415 10.479670 38 1 0 0.623700 5.733516 11.974796 39 1 0 3.196889 4.968959 8.608377 40 1 0 1.518685 5.986805 7.104733 41 1 0 1.958579 8.674420 2.424220 42 1 0 0.461084 10.822343 -0.974526 43 1 0 -1.567672 11.481688 0.370864 44 1 0 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6.334364 9.519322 4.972453 5.920375 18 C 2.540604 6.347051 8.769553 4.067625 5.338467 19 C 8.183045 11.567440 12.235306 7.969158 9.163729 20 C 3.979620 7.630075 9.466300 4.743875 6.049296 21 C 4.695145 8.722170 10.823909 6.068064 7.047809 22 C 6.069151 9.946556 11.619011 6.954011 7.956420 23 C 6.759136 10.210598 11.197446 6.756149 7.997357 24 C 6.292585 9.301227 9.891629 5.598245 7.133031 25 C 4.977816 7.982366 8.955262 4.460312 6.109948 26 C 5.261049 2.372395 3.624050 2.357579 3.009879 27 C 6.418430 3.621597 2.346622 2.648299 3.654593 28 C 7.588264 4.075449 1.343147 4.033369 4.670405 29 C 7.835693 3.614951 2.350978 4.946037 5.142452 30 C 6.922924 2.342220 3.607779 4.796172 4.703919 31 C 5.602604 1.352604 4.066224 3.684738 3.674163 32 H 8.000486 6.911403 6.799189 4.784355 3.123217 33 H 6.770899 3.402641 5.061333 4.301734 2.134859 34 H 4.095726 4.775150 5.736863 0.977393 3.242188 35 H 2.843759 2.286317 6.225413 3.355366 4.110844 36 H 2.447639 7.245057 10.599161 6.036189 6.844078 37 H 4.418991 8.735061 11.356042 6.572368 7.302752 38 H 6.765741 10.809858 12.668613 7.976301 8.807501 39 H 7.118183 9.739677 9.728034 5.785109 7.457389 40 H 4.922082 7.360957 7.943762 3.609416 5.608216 41 H 6.555175 4.510722 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990414 6.111401 43 H 7.364789 2.554701 4.507724 5.765582 5.433812 44 H 4.146262 2.310783 6.150722 3.359431 2.072050 45 H 3.494610 3.840861 6.765597 2.718805 2.043684 46 H 4.204259 4.648610 5.471183 2.622919 5.177455 47 H 3.462109 4.386237 6.569880 3.940319 5.954645 48 H 4.608891 3.467650 4.877597 3.358653 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443764 6.432134 0.000000 9 N 9.177871 11.268269 7.627241 0.000000 10 C 1.320834 1.357194 5.737822 9.955410 0.000000 11 C 2.201402 1.321580 5.663898 11.337278 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409503 2.965171 10.001247 4.286447 14 C 4.606665 5.891346 2.475509 10.044095 5.724269 15 C 5.734254 6.925863 3.169077 10.357252 6.777163 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031009 8.037034 2.305437 7.755985 7.346723 18 C 5.243602 7.367133 1.377548 6.858367 6.549693 19 C 8.245468 10.393334 6.482126 1.162500 9.107813 20 C 5.632271 7.869121 2.461145 5.389698 6.856543 21 C 6.549662 8.800961 3.730698 4.829858 7.730466 22 C 7.272734 9.523501 4.875028 3.508366 8.346526 23 C 7.192218 9.404057 5.085669 2.591194 8.173198 24 C 6.365143 8.535564 4.248333 3.508818 7.347723 25 C 5.532580 7.729309 2.867774 4.830918 6.648240 26 C 4.016756 4.363156 4.421263 11.334532 4.646423 27 C 4.388657 4.473575 5.177135 11.499836 4.768884 28 C 5.472376 5.046932 6.526385 12.812883 5.613624 29 C 6.164070 5.500199 7.201684 13.904159 6.285835 30 C 5.905931 5.406406 6.683361 13.777533 6.192889 31 C 4.901064 4.857238 5.358597 12.559024 5.422560 32 H 2.100242 2.150325 6.358966 9.661435 1.081913 33 H 3.230183 2.148998 6.156229 12.280287 3.145784 34 H 3.255725 5.040987 1.904535 8.155330 4.397431 35 H 5.083014 6.122875 3.320554 10.940878 6.138150 36 H 6.901054 8.926663 3.349461 7.712911 8.201043 37 H 6.922010 9.126705 4.072054 5.633706 8.126987 38 H 8.106153 10.337649 5.833585 3.491101 9.148687 39 H 6.621150 8.679591 4.888207 3.492273 7.483333 40 H 5.116903 7.208292 2.520881 5.645224 6.209252 41 H 4.180575 4.546518 4.919688 10.691039 4.575845 42 H 7.111241 6.225429 8.275002 14.905526 7.110287 43 H 6.702886 6.075374 7.445080 14.691181 6.961542 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186219 2.760636 9.208585 3.749923 46 H 5.635319 6.960772 2.985405 9.629141 6.663785 47 H 6.634474 7.915126 3.468624 10.540267 7.739110 48 H 6.076569 6.932349 4.175690 11.318296 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563871 0.000000 15 C 5.883561 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782701 4.811485 3.912241 4.669201 18 C 6.670126 4.379776 4.263666 3.667412 4.342863 19 C 10.375950 8.958930 8.918266 8.913416 9.256376 20 C 7.387266 5.359607 5.275726 4.929671 5.473851 21 C 8.380367 6.405405 6.522575 6.142140 6.763102 22 C 9.260037 7.483829 7.588111 7.339692 7.878684 23 C 9.258160 7.670879 7.619604 7.537170 7.927584 24 C 8.369505 6.824753 6.587492 6.593317 6.867887 25 C 7.391737 5.626521 5.332390 5.231777 5.558144 26 C 3.299999 2.514539 1.523586 2.534765 2.994774 27 C 3.725354 3.582787 2.532741 3.619713 3.661237 28 C 4.386373 4.722950 3.806979 4.766706 4.653708 29 C 4.687461 5.082116 4.350931 5.121834 5.092834 30 C 4.350729 4.392972 3.848370 4.420312 4.633903 31 C 3.659670 3.108421 2.562010 3.123711 3.613422 32 H 3.130702 4.457198 5.211450 6.628633 7.627908 33 H 1.081161 2.855710 3.586421 4.860490 5.904854 34 H 4.399758 2.662407 1.921862 2.469285 3.061159 35 H 4.898403 2.735576 2.167469 1.093475 2.153835 36 H 8.125507 5.740495 5.870765 4.948528 5.668807 37 H 8.625896 6.561941 6.816656 6.309081 7.040215 38 H 10.099591 8.346803 8.550944 8.270919 8.856918 39 H 8.616882 7.279927 6.927681 7.069046 7.210600 40 H 6.838899 5.136564 4.613837 4.607246 4.787278 41 H 4.020814 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172639 6.056879 43 H 4.995467 5.073768 4.697688 5.095534 5.347047 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069895 4.220415 2.783241 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236810 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762460 2.451106 2.423843 25 C 4.158133 3.762423 2.485270 3.716504 1.401838 26 C 3.860718 6.240575 5.748973 10.280310 6.755402 27 C 4.868145 7.229712 6.544270 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738797 29 C 6.573676 8.983946 8.545368 12.896818 9.538313 30 C 5.869251 8.214851 7.958867 12.718921 9.087941 31 C 4.528003 6.853192 6.606903 11.479464 7.760306 32 H 6.769545 7.948966 7.063361 8.907684 7.160213 33 H 5.721092 7.615797 7.214208 11.288841 8.079674 34 H 2.422263 4.169644 3.154446 7.092794 3.767672 35 H 2.118899 4.261974 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215283 6.603780 2.939297 37 H 4.825901 2.737485 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407323 40 H 3.779972 4.033660 2.685930 4.590965 2.151840 41 H 4.884849 7.125357 6.264159 9.745236 6.892267 42 H 7.638014 10.050832 9.621922 13.914192 10.608678 43 H 6.515193 8.777075 8.662184 13.614419 9.866041 44 H 3.376296 5.132738 5.001083 9.872147 6.121530 45 H 2.554506 3.921218 3.532260 8.118609 4.475732 46 H 2.763838 4.791493 4.182291 8.565361 5.077940 47 H 2.689290 4.480355 4.393035 9.430387 5.579095 48 H 3.434350 5.703665 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029656 9.069742 9.021351 7.911990 6.702084 27 C 8.692663 9.599120 9.350889 8.127900 7.044140 28 C 10.075416 10.981993 10.709318 9.464477 8.405345 29 C 10.838687 11.844914 11.698456 10.508248 9.367758 30 C 10.322942 11.429217 11.445691 10.350155 9.120518 31 C 8.969660 10.099867 10.177892 9.134809 7.873277 32 H 7.943697 8.392706 8.114956 7.343100 6.834507 33 H 9.099027 10.063876 10.120578 9.215988 8.158002 34 H 5.100218 5.994684 5.839510 4.721685 3.527345 35 H 6.800809 8.069974 8.397360 7.540811 6.166305 36 H 2.928264 4.248907 5.272165 5.287169 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035110 8.655638 7.380581 6.398152 42 H 11.915956 12.911123 12.735729 11.524935 10.406457 43 H 11.054715 12.213192 12.312602 11.262894 10.000614 44 H 7.088334 8.245425 8.554777 7.776753 6.540921 45 H 5.419352 6.517925 6.812132 6.091222 4.901707 46 H 6.433016 7.420055 7.299388 6.144391 4.914521 47 H 6.774099 7.930527 8.086623 7.124339 5.812841 48 H 7.825885 8.928166 8.927560 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598569 6.415517 7.178338 7.192342 33 H 3.149599 3.674751 4.083373 4.072522 3.594068 34 H 3.193277 3.609446 4.993913 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053816 4.100739 36 H 7.294783 8.305979 9.593717 10.024598 9.210832 37 H 8.335273 9.139540 10.509359 11.159036 10.518830 38 H 10.049164 10.624123 12.009218 12.842774 12.380968 39 H 8.133365 8.164137 9.446269 10.582481 10.566468 40 H 5.880859 6.106286 7.445003 8.456455 8.301227 41 H 2.147091 1.082845 2.147909 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742136 3.991988 4.930633 4.986986 4.051902 45 H 3.459988 4.486505 5.711440 6.135508 5.431716 46 H 3.321369 3.651394 4.732271 5.437755 5.220773 47 H 4.003937 4.722989 5.635002 5.956014 5.401827 48 H 2.662818 3.187497 3.923651 4.231871 3.844205 31 32 33 34 35 31 C 0.000000 32 H 6.460262 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028793 4.975170 0.000000 35 H 2.829674 7.117555 4.765313 3.473882 0.000000 36 H 7.851139 8.754376 8.538552 5.212287 5.205247 37 H 9.142088 8.406905 9.278313 5.630270 6.814941 38 H 11.035536 9.153086 10.906455 7.019320 8.938874 39 H 9.428671 7.389147 9.489483 5.009800 8.078522 40 H 7.113436 6.462204 7.567567 2.739460 5.624338 41 H 3.368912 5.261413 4.239406 3.170839 4.520488 42 H 3.389608 7.957990 4.839486 6.929728 6.060682 43 H 2.135774 7.981617 4.095743 6.552526 4.572887 44 H 2.807003 5.154147 2.675752 3.642080 2.556320 45 H 4.104643 4.599779 3.785858 2.555355 3.025017 46 H 4.245935 7.406781 6.246594 2.638695 3.062198 47 H 4.424137 8.587784 6.821957 3.869893 2.512083 48 H 3.062226 7.870172 5.725864 3.736320 2.475269 36 37 38 39 40 36 H 0.000000 37 H 2.305368 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959170 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801037 10.081881 7.314893 5.415163 42 H 11.087599 12.242158 13.914293 11.557628 9.474987 43 H 9.723907 11.167434 13.133729 11.531405 9.223032 44 H 6.023352 7.103414 9.054720 8.290165 6.096503 45 H 4.826312 5.526101 7.338584 6.660526 4.587302 46 H 5.802900 6.868028 8.444696 6.372230 4.036911 47 H 5.371070 6.958175 8.858632 7.544337 5.157846 48 H 6.700410 8.105636 9.917240 8.081452 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478259 5.986991 4.530113 0.000000 45 H 4.562537 7.194527 6.083160 1.772332 0.000000 46 H 3.490492 6.392863 6.056020 4.762066 4.404353 47 H 4.891467 6.869918 5.981674 4.903236 4.822852 48 H 3.550726 5.128714 4.541507 4.411774 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506599883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000037 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1283 693. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000293 0.000000544 0.000000415 2 9 0.000000478 0.000001013 0.000000722 3 9 -0.000000337 0.000000404 -0.000000131 4 8 -0.000000006 -0.000000173 -0.000000200 5 7 0.000000383 -0.000000075 0.000000642 6 7 0.000000882 -0.000000650 0.000000196 7 7 0.000001006 -0.000000526 0.000000467 8 7 0.000000000 -0.000000004 -0.000000258 9 7 -0.000000513 -0.000002078 -0.000001235 10 6 0.000000859 -0.000000642 0.000000281 11 6 0.000000927 -0.000000212 0.000000439 12 6 0.000000662 0.000000124 0.000000156 13 6 0.000000142 0.000000450 0.000000302 14 6 -0.000000111 0.000000449 0.000000170 15 6 -0.000000709 0.000000949 0.000000008 16 6 -0.000000606 0.000000558 0.000000004 17 6 -0.000000187 0.000000361 -0.000000068 18 6 -0.000000175 -0.000000148 0.000000133 19 6 -0.000000317 -0.000001752 -0.000000904 20 6 -0.000000166 -0.000000472 -0.000000507 21 6 -0.000000052 -0.000000740 -0.000000293 22 6 -0.000000198 -0.000001085 -0.000000597 23 6 -0.000000297 -0.000001388 -0.000000741 24 6 -0.000000539 -0.000001089 -0.000000820 25 6 -0.000000356 -0.000000735 -0.000000556 26 6 -0.000000029 0.000000599 0.000000094 27 6 -0.000000150 0.000000346 0.000000085 28 6 -0.000000315 0.000000667 0.000000079 29 6 0.000000070 0.000000954 0.000000277 30 6 0.000000094 0.000001097 0.000000728 31 6 -0.000000062 0.000000958 0.000000481 32 1 0.000000967 -0.000001107 0.000000201 33 1 0.000000935 0.000000287 0.000000705 34 1 -0.000000185 -0.000000095 -0.000000023 35 1 0.000000003 0.000001071 0.000000329 36 1 -0.000000060 0.000000172 0.000000089 37 1 0.000000066 -0.000000574 -0.000000132 38 1 -0.000000059 -0.000001265 -0.000000524 39 1 -0.000000589 -0.000001339 -0.000000971 40 1 -0.000000451 -0.000000649 -0.000000588 41 1 -0.000000363 0.000000147 -0.000000119 42 1 -0.000000089 0.000001123 0.000000387 43 1 0.000000215 0.000001436 0.000000735 44 1 0.000000535 0.000000482 0.000000593 45 1 0.000000440 0.000000033 0.000000332 46 1 -0.000000698 0.000000568 -0.000000262 47 1 -0.000000709 0.000001024 -0.000000087 48 1 -0.000000627 0.000000983 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000067 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 22 53 DE= 9.55D-12 DEPred=-2.00D-11 R=-4.78D-01 Trust test=-4.78D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00281 0.00317 0.00420 0.00531 Eigenvalues --- 0.00800 0.00963 0.01149 0.01446 0.01633 Eigenvalues --- 0.01809 0.01916 0.02046 0.02080 0.02082 Eigenvalues --- 0.02139 0.02153 0.02177 0.02191 0.02193 Eigenvalues --- 0.02204 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02267 0.02276 0.02297 0.02420 Eigenvalues --- 0.02497 0.02528 0.03276 0.04661 0.04694 Eigenvalues --- 0.04908 0.05194 0.05509 0.05568 0.05586 Eigenvalues --- 0.05856 0.06034 0.06722 0.06935 0.07433 Eigenvalues --- 0.07578 0.08583 0.08612 0.09778 0.12758 Eigenvalues --- 0.15203 0.15668 0.15780 0.15877 0.15961 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16016 Eigenvalues --- 0.16031 0.16098 0.16236 0.16783 0.18380 Eigenvalues --- 0.18948 0.19357 0.20938 0.22039 0.22113 Eigenvalues --- 0.22364 0.22996 0.23276 0.23444 0.23979 Eigenvalues --- 0.24252 0.24687 0.24746 0.24950 0.25040 Eigenvalues --- 0.25102 0.25268 0.25818 0.26014 0.27022 Eigenvalues --- 0.27806 0.29513 0.29956 0.31032 0.31647 Eigenvalues --- 0.33050 0.34096 0.34457 0.34513 0.34582 Eigenvalues --- 0.34693 0.34754 0.34838 0.35337 0.35419 Eigenvalues --- 0.35428 0.35476 0.35494 0.35510 0.35603 Eigenvalues --- 0.35921 0.35927 0.35990 0.36597 0.37059 Eigenvalues --- 0.40297 0.40493 0.41275 0.42257 0.42450 Eigenvalues --- 0.43027 0.44301 0.45515 0.46014 0.46726 Eigenvalues --- 0.46932 0.46989 0.47625 0.47868 0.48110 Eigenvalues --- 0.48333 0.48990 0.49730 0.51261 0.52321 Eigenvalues --- 0.52808 0.54175 0.54649 0.56597 0.59704 Eigenvalues --- 0.63673 0.68271 1.26540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.57863763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74955534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23711 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 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1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 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2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.689944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976952 6.695879 2 9 0 -1.993769 10.815514 2.800094 3 9 0 2.388005 9.358647 -0.035177 4 8 0 1.080971 8.426199 4.480682 5 7 0 1.111590 11.204811 5.090108 6 7 0 2.123541 10.932243 5.938795 7 7 0 2.689380 12.625400 4.551739 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765745 4.211901 11.969810 10 6 0 3.042734 11.808910 5.576659 11 6 0 1.465907 12.211269 4.272127 12 6 0 -0.110281 10.434042 5.116552 13 6 0 -0.055152 9.193705 4.184744 14 6 0 -1.353014 8.343196 4.379386 15 6 0 -1.366642 7.119364 3.456407 16 6 0 -1.476256 7.894444 5.808792 17 6 0 -2.183983 7.277411 8.050792 18 6 0 -0.864779 7.031655 7.769283 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679323 21 6 0 -0.115465 6.359772 10.059214 22 6 0 0.815418 5.786047 10.908554 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268613 5.359705 9.011273 25 6 0 1.327926 5.932798 8.170689 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978977 28 6 0 1.300799 9.718919 0.666416 29 6 0 0.337345 10.504865 0.054684 30 6 0 -0.781146 10.868673 0.796918 31 6 0 -0.894116 10.438533 2.108586 32 1 0 4.000732 11.864035 6.076395 33 1 0 0.809923 12.608165 3.509849 34 1 0 0.896688 7.978655 5.329823 35 1 0 -2.211442 8.977891 4.142845 36 1 0 -2.733969 7.070131 8.957616 37 1 0 -1.029358 6.766322 10.479661 38 1 0 0.623658 5.733431 11.974785 39 1 0 3.196934 4.969058 8.608391 40 1 0 1.518727 5.986896 7.104747 41 1 0 1.958572 8.674413 2.424216 42 1 0 0.461073 10.822334 -0.974530 43 1 0 -1.567676 11.481687 0.370864 44 1 0 -0.941761 11.084263 4.839887 45 1 0 -0.250785 10.109817 6.149148 46 1 0 -0.486058 6.498852 3.638392 47 1 0 -2.261374 6.517984 3.635956 48 1 0 -1.366075 7.427760 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241135 4.792784 0.000000 5 N 5.441709 3.878011 5.595185 2.844824 0.000000 6 N 5.932556 5.178543 6.183404 3.081120 1.348558 7 N 7.627052 5.317503 5.639353 4.497257 2.190282 8 N 2.553689 5.261005 7.401287 2.756798 4.375933 9 N 9.342717 12.683194 13.134187 9.003075 10.162463 10 C 7.212737 5.836310 6.158340 4.061085 2.081102 11 C 6.590345 4.010533 5.247912 3.810306 1.344467 12 C 4.083896 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712524 3.805991 5.594901 2.957662 5.049900 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334365 9.519323 4.972456 5.920382 18 C 2.540604 6.347050 8.769555 4.067627 5.338468 19 C 8.183046 11.567437 12.235306 7.969155 9.163718 20 C 3.979620 7.630073 9.466301 4.743876 6.049294 21 C 4.695144 8.722184 10.823924 6.068080 7.047843 22 C 6.069150 9.946567 11.619025 6.954024 7.956446 23 C 6.759137 10.210595 11.197446 6.756147 7.997349 24 C 6.292587 9.301210 9.891615 5.598226 7.132987 25 C 4.977819 7.982348 8.955247 4.460290 6.109903 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621596 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670410 29 C 7.835694 3.614952 2.350978 4.946038 5.142458 30 C 6.922925 2.342220 3.607779 4.796172 4.703925 31 C 5.602606 1.352604 4.066225 3.684738 3.674168 32 H 8.000489 6.911410 6.799204 4.784352 3.123217 33 H 6.770915 3.402652 5.061315 4.301723 2.134859 34 H 4.095729 4.775148 5.736866 0.977393 3.242180 35 H 2.843761 2.286311 6.225412 3.355366 4.110842 36 H 2.447638 7.245058 10.599162 6.036193 6.844087 37 H 4.418989 8.735090 11.356070 6.572399 7.302817 38 H 6.765739 10.809878 12.668635 7.976322 8.807546 39 H 7.118186 9.739649 9.728007 5.785076 7.457318 40 H 4.922088 7.360925 7.943731 3.609369 5.608135 41 H 6.555177 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111407 43 H 7.364790 2.554701 4.507724 5.765582 5.433819 44 H 4.146278 2.310779 6.150718 3.359431 2.072050 45 H 3.494618 3.840855 6.765599 2.718809 2.043683 46 H 4.204254 4.648603 5.471176 2.622918 5.177452 47 H 3.462098 4.386234 6.569879 3.940319 5.954645 48 H 4.608884 3.467644 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177853 11.268243 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955384 0.000000 11 C 2.201402 1.321580 5.663891 11.337261 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470370 13 C 3.293313 4.409499 2.965170 10.001244 4.286446 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734254 6.925858 3.169080 10.357257 6.777161 16 C 4.712076 6.427648 1.304424 8.888074 5.983160 17 C 6.031011 8.037041 2.305437 7.755987 7.346726 18 C 5.243599 7.367131 1.377548 6.858367 6.549688 19 C 8.245452 10.393312 6.482126 1.162500 9.107789 20 C 5.632264 7.869113 2.461145 5.389699 6.856533 21 C 6.549694 8.800996 3.730702 4.829857 7.730500 22 C 7.272759 9.523527 4.875032 3.508366 8.346551 23 C 7.192204 9.404039 5.085669 2.591194 8.173178 24 C 6.365088 8.535503 4.248330 3.508818 7.347658 25 C 5.532523 7.729249 2.867770 4.830918 6.648177 26 C 4.016763 4.363156 4.421263 11.334530 4.646429 27 C 4.388667 4.473571 5.177135 11.499834 4.768890 28 C 5.472389 5.046933 6.526384 12.812881 5.613634 29 C 6.164082 5.500204 7.201683 13.904157 6.285847 30 C 5.905941 5.406415 6.683359 13.777530 6.192901 31 C 4.901071 4.857245 5.358595 12.559021 5.422568 32 H 2.100242 2.150325 6.358954 9.661403 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255717 5.040972 1.904535 8.155327 4.397419 35 H 5.083011 6.122873 3.320553 10.940878 6.138147 36 H 6.901057 8.926673 3.349461 7.712916 8.201048 37 H 6.922076 9.126778 4.072063 5.633705 8.127057 38 H 8.106200 10.337701 5.833590 3.491102 9.148737 39 H 6.621064 8.679493 4.888202 3.492274 7.483231 40 H 5.116806 7.208191 2.520873 5.645222 6.209146 41 H 4.180583 4.546508 4.919688 10.691037 4.575847 42 H 7.111254 6.225436 8.275001 14.905524 7.110301 43 H 6.702896 6.075387 7.445077 14.691178 6.961555 44 H 3.259875 3.955164 4.079743 10.964752 4.116327 45 H 2.521518 4.186221 2.760635 9.208585 3.749923 46 H 5.635318 6.960762 2.985410 9.629149 6.663780 47 H 6.634473 7.915122 3.468625 10.540271 7.739107 48 H 6.076574 6.932348 4.175693 11.318302 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380378 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883557 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479210 17 C 7.207147 4.782711 4.811489 3.912241 4.669196 18 C 6.670127 4.379782 4.263669 3.667413 4.342863 19 C 10.375934 8.958927 8.918264 8.913417 9.256381 20 C 7.387262 5.359611 5.275727 4.929672 5.473852 21 C 8.380402 6.405437 6.522592 6.142145 6.763097 22 C 9.260064 7.483854 7.588125 7.339697 7.878681 23 C 9.258148 7.670878 7.619602 7.537171 7.927588 24 C 8.369455 6.824726 6.587474 6.593314 6.867898 25 C 7.391687 5.626491 5.332371 5.231772 5.558155 26 C 3.299996 2.514538 1.523586 2.534764 2.994772 27 C 3.725347 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653706 29 C 4.687462 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211450 6.628631 7.627906 33 H 1.081161 2.855710 3.586416 4.860488 5.904848 34 H 4.399745 2.662404 1.921861 2.469287 3.061165 35 H 4.898402 2.735572 2.167468 1.093475 2.153836 36 H 8.125520 5.740506 5.870769 4.948528 5.668801 37 H 8.625966 6.561998 6.816688 6.309092 7.040206 38 H 10.099640 8.346843 8.550966 8.270925 8.856911 39 H 8.616801 7.279881 6.927651 7.069039 7.210616 40 H 6.838812 5.136506 4.613798 4.607238 4.787298 41 H 4.020802 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172637 6.056875 43 H 4.995475 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809740 4.220779 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069885 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170071 1.092905 48 H 5.863169 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573675 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853193 6.606903 11.479462 7.760305 32 H 6.769539 7.948966 7.063353 8.907654 7.160200 33 H 5.721094 7.615811 7.214213 11.288828 8.079673 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603785 2.939300 37 H 4.825909 2.737477 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779969 4.033670 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050833 9.621923 13.914191 10.608678 43 H 6.515191 8.777075 8.662184 13.614416 9.866040 44 H 3.376301 5.132753 5.001092 9.872148 6.121537 45 H 2.554506 3.921228 3.532267 8.118610 4.475737 46 H 2.763839 4.791490 4.182292 8.565368 5.077943 47 H 2.689288 4.480345 4.393031 9.430390 5.579092 48 H 3.434349 5.703660 5.399135 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029672 9.069755 9.021350 7.911974 6.702066 27 C 8.692678 9.599133 9.350888 8.127884 7.044123 28 C 10.075432 10.982006 10.709318 9.464462 8.405329 29 C 10.838702 11.844927 11.698455 10.508233 9.367742 30 C 10.322957 11.429229 11.445690 10.350139 9.120501 31 C 8.969676 10.099880 10.177891 9.134793 7.873260 32 H 7.943729 8.392730 8.114932 7.343027 6.834437 33 H 9.099063 10.063904 10.120569 9.215943 8.157958 34 H 5.100233 5.994695 5.839509 4.721668 3.527324 35 H 6.800815 8.069979 8.397360 7.540806 6.166299 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243324 9.035123 8.655637 7.380565 6.398135 42 H 11.915971 12.911136 12.735729 11.524920 10.406442 43 H 11.054730 12.213204 12.312600 11.262879 10.000597 44 H 7.088368 8.245453 8.554779 7.776730 6.540896 45 H 5.419388 6.517954 6.812135 6.091198 4.901678 46 H 6.433012 7.420053 7.299394 6.144406 4.914537 47 H 6.774083 7.930514 8.086625 7.124354 5.812858 48 H 7.825882 8.928166 8.927565 7.816005 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615576 5.598578 6.415531 7.178354 7.192356 33 H 3.149591 3.674736 4.083358 4.072514 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053813 4.100735 36 H 7.294786 8.305981 9.593718 10.024598 9.210832 37 H 8.335304 9.139569 10.509388 11.159065 10.518859 38 H 10.049186 10.624144 12.009240 12.842795 12.380989 39 H 8.133336 8.164108 9.446241 10.582453 10.566441 40 H 5.880824 6.106251 7.444971 8.456424 8.301197 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635000 5.956012 5.401824 48 H 2.662818 3.187498 3.923650 4.231868 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460271 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028781 4.975158 0.000000 35 H 2.829670 7.117552 4.765314 3.473883 0.000000 36 H 7.851141 8.754379 8.538569 5.212290 5.205248 37 H 9.142118 8.406975 9.278382 5.630296 6.814954 38 H 11.035557 9.153138 10.906503 7.019337 8.938881 39 H 9.428643 7.389032 9.489410 5.009772 8.078513 40 H 7.113403 6.462091 7.567489 2.739415 5.624329 41 H 3.368912 5.261418 4.239387 3.170841 4.520487 42 H 3.389608 7.958007 4.839478 6.929729 6.060680 43 H 2.135774 7.981632 4.095748 6.552526 4.572884 44 H 2.806999 5.154148 2.675757 3.642078 2.556318 45 H 4.104640 4.599779 3.785861 2.555355 3.025010 46 H 4.245928 7.406776 6.246583 2.638701 3.062198 47 H 4.424134 8.587781 6.821955 3.869897 2.512086 48 H 3.062221 7.870176 5.725858 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801065 10.081902 7.314863 5.415126 42 H 11.087599 12.242186 13.914314 11.557601 9.474957 43 H 9.723907 11.167463 13.133749 11.531378 9.223003 44 H 6.023368 7.103474 9.054763 8.290124 6.096454 45 H 4.826323 5.526164 7.338628 6.660484 4.587245 46 H 5.802896 6.868018 8.444690 6.372251 4.036939 47 H 5.371059 6.958148 8.858612 7.544362 5.157880 48 H 6.700404 8.105631 9.917237 8.081466 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772331 0.000000 46 H 3.490488 6.392856 6.056011 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903238 4.822849 48 H 3.550730 5.128711 4.541500 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509083172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 0.000000699 0.000000242 2 9 0.000000245 0.000001145 0.000000700 3 9 -0.000000422 0.000000448 -0.000000055 4 8 -0.000000181 -0.000000007 -0.000000117 5 7 0.000000710 -0.000000127 0.000000329 6 7 0.000000745 -0.000000560 0.000000274 7 7 0.000000924 -0.000000458 0.000000417 8 7 -0.000000247 0.000000024 -0.000000032 9 7 -0.000000451 -0.000002096 -0.000001158 10 6 0.000000892 -0.000000847 0.000000331 11 6 0.000000874 -0.000000033 0.000000570 12 6 0.000000495 0.000000119 0.000000410 13 6 0.000000048 0.000000375 0.000000168 14 6 -0.000000141 0.000000660 0.000000164 15 6 -0.000000580 0.000000805 -0.000000058 16 6 -0.000000037 0.000000385 0.000000104 17 6 0.000000018 0.000000195 0.000000051 18 6 -0.000000134 -0.000000088 -0.000000181 19 6 -0.000000342 -0.000001799 -0.000000948 20 6 -0.000000233 -0.000000507 -0.000000322 21 6 -0.000000054 -0.000000692 -0.000000382 22 6 -0.000000092 -0.000001108 -0.000000558 23 6 -0.000000406 -0.000001294 -0.000000789 24 6 -0.000000493 -0.000001170 -0.000000809 25 6 -0.000000398 -0.000000797 -0.000000552 26 6 0.000000008 0.000000543 0.000000278 27 6 -0.000000150 0.000000393 -0.000000004 28 6 -0.000000218 0.000000602 0.000000091 29 6 -0.000000076 0.000000971 0.000000386 30 6 0.000000156 0.000001134 0.000000491 31 6 0.000000209 0.000000932 0.000000415 32 1 0.000000988 -0.000001093 0.000000194 33 1 0.000000897 0.000000213 0.000000688 34 1 -0.000000177 -0.000000136 -0.000000156 35 1 -0.000000034 0.000000924 0.000000358 36 1 0.000000016 0.000000198 0.000000093 37 1 0.000000076 -0.000000504 -0.000000171 38 1 -0.000000017 -0.000001244 -0.000000536 39 1 -0.000000619 -0.000001349 -0.000000944 40 1 -0.000000523 -0.000000610 -0.000000597 41 1 -0.000000290 0.000000105 -0.000000152 42 1 -0.000000095 0.000001116 0.000000418 43 1 0.000000234 0.000001426 0.000000754 44 1 0.000000628 0.000000467 0.000000572 45 1 0.000000506 0.000000045 0.000000374 46 1 -0.000000764 0.000000554 -0.000000275 47 1 -0.000000759 0.000001026 -0.000000068 48 1 -0.000000635 0.000001016 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000027 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 22 54 DE= -4.00D-11 DEPred=-1.69D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00288 0.00317 0.00434 0.00483 Eigenvalues --- 0.00804 0.00968 0.01157 0.01440 0.01634 Eigenvalues --- 0.01809 0.01918 0.02051 0.02080 0.02083 Eigenvalues --- 0.02139 0.02153 0.02177 0.02191 0.02194 Eigenvalues --- 0.02204 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02267 0.02275 0.02297 0.02420 Eigenvalues --- 0.02497 0.02534 0.03277 0.04665 0.04691 Eigenvalues --- 0.04945 0.05188 0.05511 0.05567 0.05591 Eigenvalues --- 0.05875 0.06034 0.06724 0.06930 0.07439 Eigenvalues --- 0.07627 0.08593 0.08611 0.09784 0.12757 Eigenvalues --- 0.15196 0.15658 0.15801 0.15891 0.15959 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16016 Eigenvalues --- 0.16030 0.16102 0.16224 0.16785 0.18481 Eigenvalues --- 0.18977 0.19355 0.20877 0.22045 0.22201 Eigenvalues --- 0.22411 0.23013 0.23274 0.23453 0.23974 Eigenvalues --- 0.24262 0.24679 0.24743 0.24966 0.25037 Eigenvalues --- 0.25107 0.25277 0.25814 0.26064 0.27011 Eigenvalues --- 0.27801 0.29508 0.29936 0.31025 0.31659 Eigenvalues --- 0.33039 0.34076 0.34458 0.34512 0.34579 Eigenvalues --- 0.34714 0.34747 0.34843 0.35339 0.35420 Eigenvalues --- 0.35426 0.35474 0.35498 0.35509 0.35616 Eigenvalues --- 0.35890 0.35929 0.35992 0.36610 0.37079 Eigenvalues --- 0.40318 0.40495 0.41299 0.42279 0.42449 Eigenvalues --- 0.43018 0.44354 0.45515 0.46007 0.46731 Eigenvalues --- 0.46948 0.47007 0.47628 0.47847 0.48109 Eigenvalues --- 0.48353 0.49022 0.49699 0.51436 0.52299 Eigenvalues --- 0.52756 0.54233 0.54629 0.56591 0.59695 Eigenvalues --- 0.63683 0.68279 1.26573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.52485953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72816416D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 -0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 0.00000 0.00000 2.57804 D16 0.53800 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60329 0.00000 0.00000 0.00001 0.00001 -0.60329 D19 -2.64333 0.00000 0.00000 0.00001 0.00001 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92864 D31 3.04467 -0.00000 0.00000 0.00000 0.00000 3.04468 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12490 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05679 D34 -1.11036 -0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13812 0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97792 -0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 0.00000 0.00000 -1.07845 D48 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0.00000 -0.00001 -0.00001 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86643 D69 -0.01274 0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10478 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87566 -0.00000 0.00000 -0.00003 -0.00003 2.87563 D74 -0.26696 -0.00000 0.00000 -0.00003 -0.00003 -0.26699 D75 -0.28149 -0.00000 0.00000 -0.00003 -0.00003 -0.28152 D76 2.85908 -0.00000 0.00000 -0.00003 -0.00003 2.85905 D77 3.13090 0.00000 0.00000 -0.00000 -0.00000 3.13090 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.607694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993770 10.815510 2.800092 3 9 0 2.388014 9.358657 -0.035171 4 8 0 1.080973 8.426200 4.480684 5 7 0 1.111582 11.204815 5.090108 6 7 0 2.123538 10.932249 5.938790 7 7 0 2.689361 12.625419 4.551744 8 7 0 -0.489881 7.380821 6.490543 9 7 0 3.765740 4.211888 11.969809 10 6 0 3.042723 11.808924 5.576656 11 6 0 1.465889 12.211282 4.272133 12 6 0 -0.110285 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366633 7.119358 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980457 4.691921 11.259664 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115447 6.359807 10.059218 22 6 0 0.815435 5.786079 10.908558 23 6 0 2.015121 5.281609 10.386989 24 6 0 2.268595 5.359663 9.011267 25 6 0 1.327909 5.932758 8.170683 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288724 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894114 10.438532 2.108585 32 1 0 4.000723 11.864052 6.076390 33 1 0 0.809899 12.608177 3.509860 34 1 0 0.896689 7.978652 5.329823 35 1 0 -2.211441 8.977882 4.142841 36 1 0 -2.733964 7.070135 8.957617 37 1 0 -1.029325 6.766388 10.479667 38 1 0 0.623688 5.733491 11.974793 39 1 0 3.196902 4.968986 8.608381 40 1 0 1.518697 5.986831 7.104737 41 1 0 1.958578 8.674419 2.424219 42 1 0 0.461080 10.822339 -0.974527 43 1 0 -1.567673 11.481686 0.370864 44 1 0 -0.941768 11.084257 4.839890 45 1 0 -0.250785 10.109813 6.149150 46 1 0 -0.486049 6.498848 3.638393 47 1 0 -2.261365 6.517977 3.635951 48 1 0 -1.366063 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241136 4.792783 0.000000 5 N 5.441702 3.878008 5.595183 2.844826 0.000000 6 N 5.932554 5.178540 6.183393 3.081119 1.348558 7 N 7.627045 5.317496 5.639355 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134188 9.003077 10.162473 10 C 7.212733 5.836304 6.158333 4.061089 2.081102 11 C 6.590335 4.010527 5.247919 3.810314 1.344467 12 C 4.083888 3.009822 5.825651 2.419678 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437505 3.842947 15 C 3.712529 3.805994 5.594903 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920376 18 C 2.540604 6.347050 8.769554 4.067626 5.338468 19 C 8.183045 11.567439 12.235306 7.969157 9.163727 20 C 3.979620 7.630074 9.466300 4.743875 6.049296 21 C 4.695145 8.722173 10.823914 6.068068 7.047819 22 C 6.069151 9.946559 11.619015 6.954014 7.956429 23 C 6.759136 10.210597 11.197446 6.756148 7.997356 24 C 6.292586 9.301221 9.891625 5.598239 7.133019 25 C 4.977817 7.982360 8.955257 4.460305 6.109936 26 C 5.261050 2.372395 3.624049 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000487 6.911405 6.799192 4.784355 3.123217 33 H 6.770902 3.402644 5.061331 4.301733 2.134859 34 H 4.095727 4.775150 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844080 37 H 4.418990 8.735069 11.356051 6.572377 7.302771 38 H 6.765740 10.809864 12.668619 7.976307 8.807514 39 H 7.118184 9.739668 9.728026 5.785099 7.457370 40 H 4.922084 7.360947 7.943753 3.609402 5.608193 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364788 2.554701 4.507724 5.765582 5.433814 44 H 4.146266 2.310781 6.150721 3.359431 2.072050 45 H 3.494612 3.840858 6.765598 2.718807 2.043684 46 H 4.204258 4.648607 5.471181 2.622918 5.177454 47 H 3.462107 4.386236 6.569880 3.940319 5.954645 48 H 4.608889 3.467647 4.877597 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663897 11.337275 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409502 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925862 3.169077 10.357253 6.777162 16 C 4.712079 6.427649 1.304424 8.888073 5.983163 17 C 6.031010 8.037036 2.305437 7.755985 7.346724 18 C 5.243602 7.367133 1.377548 6.858367 6.549693 19 C 8.245465 10.393330 6.482126 1.162500 9.107809 20 C 5.632270 7.869120 2.461145 5.389698 6.856541 21 C 6.549672 8.800972 3.730699 4.829858 7.730477 22 C 7.272743 9.523510 4.875029 3.508366 8.346535 23 C 7.192215 9.404054 5.085669 2.591194 8.173195 24 C 6.365129 8.535549 4.248332 3.508818 7.347706 25 C 5.532565 7.729293 2.867773 4.830918 6.648224 26 C 4.016758 4.363156 4.421263 11.334532 4.646425 27 C 4.388659 4.473574 5.177135 11.499835 4.768885 28 C 5.472379 5.046933 6.526385 12.812882 5.613626 29 C 6.164073 5.500201 7.201683 13.904158 6.285838 30 C 5.905933 5.406409 6.683360 13.777532 6.192892 31 C 4.901066 4.857240 5.358596 12.559023 5.422562 32 H 2.100242 2.150325 6.358963 9.661429 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040983 1.904534 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901055 8.926665 3.349461 7.712913 8.201045 37 H 6.922030 9.126727 4.072056 5.633705 8.127008 38 H 8.106168 10.337666 5.833587 3.491101 9.148703 39 H 6.621127 8.679566 4.888206 3.492273 7.483306 40 H 5.116876 7.208265 2.520879 5.645223 6.209223 41 H 4.180576 4.546516 4.919688 10.691038 4.575845 42 H 7.111245 6.225432 8.275001 14.905525 7.110291 43 H 6.702889 6.075378 7.445078 14.691180 6.961546 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749923 46 H 5.635318 6.960769 2.985406 9.629142 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076570 6.932349 4.175691 11.318297 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207139 4.782703 4.811486 3.912241 4.669200 18 C 6.670127 4.379778 4.263667 3.667412 4.342863 19 C 10.375947 8.958930 8.918265 8.913416 9.256376 20 C 7.387265 5.359608 5.275726 4.929671 5.473851 21 C 8.380378 6.405414 6.522579 6.142141 6.763100 22 C 9.260046 7.483836 7.588115 7.339693 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927584 24 C 8.369492 6.824746 6.587487 6.593316 6.867889 25 C 7.391724 5.626512 5.332384 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582787 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766706 4.653708 29 C 4.687463 5.082115 4.350931 5.121834 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125510 5.740498 5.870766 4.948528 5.668805 37 H 8.625916 6.561958 6.816665 6.309085 7.040212 38 H 10.099606 8.346815 8.550950 8.270920 8.856915 39 H 8.616861 7.279914 6.927672 7.069044 7.210604 40 H 6.838876 5.136548 4.613826 4.607243 4.787283 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172638 6.056878 43 H 4.995470 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175980 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942237 3.762460 2.451106 2.423843 25 C 4.158133 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755402 27 C 4.868145 7.229713 6.544270 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845202 8.738797 29 C 6.573676 8.983946 8.545368 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606902 11.479463 7.760305 32 H 6.769544 7.948967 7.063360 8.907679 7.160211 33 H 5.721092 7.615800 7.214210 11.288839 8.079674 34 H 2.422264 4.169644 3.154446 7.092793 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515192 8.777074 8.662184 13.614418 9.866040 44 H 3.376297 5.132742 5.001085 9.872148 6.121532 45 H 2.554506 3.921221 3.532262 8.118611 4.475734 46 H 2.763839 4.791492 4.182291 8.565362 5.077940 47 H 2.689289 4.480352 4.393034 9.430386 5.579093 48 H 3.434350 5.703664 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069746 9.021351 7.911985 6.702079 27 C 8.692667 9.599124 9.350888 8.127896 7.044135 28 C 10.075421 10.981996 10.709318 9.464473 8.405341 29 C 10.838691 11.844918 11.698455 10.508244 9.367753 30 C 10.322946 11.429220 11.445691 10.350150 9.120513 31 C 8.969664 10.099871 10.177891 9.134804 7.873271 32 H 7.943708 8.392715 8.114952 7.343082 6.834489 33 H 9.099038 10.063885 10.120576 9.215976 8.157991 34 H 5.100222 5.994687 5.839510 4.721680 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928262 4.248906 5.272166 5.287172 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243313 9.035114 8.655638 7.380576 6.398147 42 H 11.915960 12.911127 12.735729 11.524930 10.406453 43 H 11.054719 12.213195 12.312601 11.262889 10.000608 44 H 7.088344 8.245434 8.554778 7.776747 6.540914 45 H 5.419363 6.517934 6.812134 6.091216 4.901699 46 H 6.433014 7.420054 7.299389 6.144394 4.914525 47 H 6.774093 7.930522 8.086622 7.124342 5.812845 48 H 7.825884 8.928166 8.927560 7.815997 6.534530 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598571 6.415521 7.178342 7.192345 33 H 3.149598 3.674749 4.083372 4.072522 3.594070 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335282 9.139548 10.509368 11.159045 10.518838 38 H 10.049170 10.624129 12.009224 12.842780 12.380974 39 H 8.133356 8.164128 9.446260 10.582473 10.566460 40 H 5.880849 6.106276 7.444994 8.456446 8.301218 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187498 3.923650 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460264 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851139 8.754378 8.538556 5.212288 5.205248 37 H 9.142097 8.406927 9.278333 5.630277 6.814945 38 H 11.035542 9.153104 10.906469 7.019324 8.938876 39 H 9.428662 7.389117 9.489464 5.009792 8.078519 40 H 7.113426 6.462173 7.567547 2.739447 5.624335 41 H 3.368912 5.261413 4.239403 3.170840 4.520488 42 H 3.389608 7.957994 4.839486 6.929728 6.060680 43 H 2.135774 7.981621 4.095746 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246592 2.638697 3.062198 47 H 4.424135 8.587783 6.821958 3.869894 2.512084 48 H 3.062224 7.870173 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801045 10.081887 7.314884 5.415152 42 H 11.087599 12.242166 13.914299 11.557620 9.474978 43 H 9.723906 11.167442 13.133734 11.531397 9.223023 44 H 6.023357 7.103432 9.054733 8.290154 6.096489 45 H 4.826314 5.526119 7.338598 6.660515 4.587286 46 H 5.802899 6.868025 8.444694 6.372235 4.036918 47 H 5.371067 6.958167 8.858625 7.544342 5.157854 48 H 6.700409 8.105634 9.917239 8.081455 5.697077 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981673 4.903236 4.822851 48 H 3.550728 5.128713 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507287951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2602 446. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 0.000000604 0.000000359 2 9 0.000000416 0.000001064 0.000000685 3 9 -0.000000357 0.000000414 -0.000000105 4 8 -0.000000080 -0.000000107 -0.000000107 5 7 0.000000533 -0.000000167 0.000000565 6 7 0.000000733 -0.000000568 0.000000139 7 7 0.000001089 -0.000000469 0.000000481 8 7 -0.000000068 0.000000026 -0.000000221 9 7 -0.000000432 -0.000002112 -0.000001154 10 6 0.000000886 -0.000000699 0.000000300 11 6 0.000000875 -0.000000211 0.000000512 12 6 0.000000581 0.000000203 0.000000292 13 6 0.000000104 0.000000374 0.000000249 14 6 -0.000000152 0.000000576 0.000000162 15 6 -0.000000654 0.000000879 -0.000000034 16 6 -0.000000348 0.000000468 0.000000079 17 6 -0.000000162 0.000000277 0.000000006 18 6 -0.000000203 -0.000000080 -0.000000053 19 6 -0.000000601 -0.000001611 -0.000001168 20 6 -0.000000177 -0.000000508 -0.000000424 21 6 -0.000000076 -0.000000741 -0.000000240 22 6 -0.000000037 -0.000001171 -0.000000605 23 6 -0.000000204 -0.000001423 -0.000000669 24 6 -0.000000498 -0.000001136 -0.000000637 25 6 -0.000000318 -0.000000759 -0.000000590 26 6 -0.000000015 0.000000580 0.000000158 27 6 -0.000000171 0.000000369 0.000000072 28 6 -0.000000240 0.000000623 0.000000091 29 6 -0.000000005 0.000000966 0.000000309 30 6 0.000000089 0.000001128 0.000000639 31 6 0.000000024 0.000000946 0.000000502 32 1 0.000000970 -0.000001104 0.000000191 33 1 0.000000897 0.000000264 0.000000668 34 1 -0.000000159 -0.000000093 -0.000000143 35 1 -0.000000013 0.000000992 0.000000346 36 1 -0.000000028 0.000000192 0.000000076 37 1 0.000000060 -0.000000562 -0.000000158 38 1 -0.000000070 -0.000001260 -0.000000554 39 1 -0.000000617 -0.000001308 -0.000000976 40 1 -0.000000481 -0.000000610 -0.000000592 41 1 -0.000000327 0.000000123 -0.000000138 42 1 -0.000000090 0.000001123 0.000000388 43 1 0.000000227 0.000001435 0.000000740 44 1 0.000000577 0.000000464 0.000000605 45 1 0.000000471 0.000000031 0.000000322 46 1 -0.000000724 0.000000557 -0.000000266 47 1 -0.000000729 0.000001029 -0.000000077 48 1 -0.000000634 0.000000996 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000052 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 22 55 DE= 1.23D-11 DEPred=-7.61D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00287 0.00322 0.00419 0.00577 Eigenvalues --- 0.00797 0.00958 0.01141 0.01449 0.01635 Eigenvalues --- 0.01810 0.01917 0.02046 0.02080 0.02081 Eigenvalues --- 0.02139 0.02151 0.02176 0.02191 0.02193 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02267 0.02282 0.02296 0.02419 Eigenvalues --- 0.02497 0.02529 0.03275 0.04662 0.04693 Eigenvalues --- 0.04889 0.05197 0.05512 0.05567 0.05586 Eigenvalues --- 0.05840 0.06031 0.06725 0.06930 0.07428 Eigenvalues --- 0.07527 0.08583 0.08612 0.09771 0.12762 Eigenvalues --- 0.15227 0.15663 0.15746 0.15866 0.15961 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16017 Eigenvalues --- 0.16033 0.16102 0.16241 0.16785 0.18262 Eigenvalues --- 0.18962 0.19372 0.21033 0.21987 0.22065 Eigenvalues --- 0.22328 0.23005 0.23272 0.23446 0.23976 Eigenvalues --- 0.24233 0.24674 0.24741 0.24959 0.25043 Eigenvalues --- 0.25104 0.25276 0.25817 0.25994 0.27010 Eigenvalues --- 0.27812 0.29520 0.29942 0.31042 0.31656 Eigenvalues --- 0.33024 0.34104 0.34457 0.34511 0.34582 Eigenvalues --- 0.34683 0.34756 0.34841 0.35339 0.35410 Eigenvalues --- 0.35423 0.35472 0.35496 0.35510 0.35598 Eigenvalues --- 0.35875 0.35933 0.35994 0.36616 0.37079 Eigenvalues --- 0.40284 0.40491 0.41257 0.42178 0.42454 Eigenvalues --- 0.43033 0.44314 0.45509 0.46071 0.46731 Eigenvalues --- 0.46938 0.46991 0.47634 0.47859 0.48105 Eigenvalues --- 0.48353 0.49000 0.49691 0.51244 0.52272 Eigenvalues --- 0.52742 0.54199 0.54616 0.56600 0.59700 Eigenvalues --- 0.63764 0.68266 1.26510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.99578834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71538398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00001 -0.00001 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11314 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28128 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 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D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.938125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695881 2 9 0 -1.993769 10.815518 2.800094 3 9 0 2.388000 9.358639 -0.035179 4 8 0 1.080970 8.426201 4.480683 5 7 0 1.111593 11.204812 5.090105 6 7 0 2.123541 10.932246 5.938796 7 7 0 2.689388 12.625395 4.551733 8 7 0 -0.489883 7.380831 6.490548 9 7 0 3.765745 4.211900 11.969810 10 6 0 3.042737 11.808909 5.576658 11 6 0 1.465914 12.211265 4.272120 12 6 0 -0.110280 10.434045 5.116551 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343199 4.379388 15 6 0 -1.366645 7.119366 3.456410 16 6 0 -1.476256 7.894448 5.808794 17 6 0 -2.183984 7.277412 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980461 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115474 6.359753 10.059213 22 6 0 0.815410 5.786028 10.908552 23 6 0 2.015124 5.281615 10.386991 24 6 0 2.268622 5.359724 9.011277 25 6 0 1.327935 5.932816 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185949 9.288717 1.978976 28 6 0 1.300796 9.718913 0.666414 29 6 0 0.337342 10.504861 0.054682 30 6 0 -0.781147 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864035 6.076397 33 1 0 0.809933 12.608158 3.509838 34 1 0 0.896687 7.978657 5.329823 35 1 0 -2.211443 8.977895 4.142848 36 1 0 -2.733970 7.070131 8.957617 37 1 0 -1.029374 6.766287 10.479659 38 1 0 0.623642 5.733396 11.974781 39 1 0 3.196950 4.969091 8.608396 40 1 0 1.518742 5.986929 7.104753 41 1 0 1.958569 8.674409 2.424214 42 1 0 0.461070 10.822328 -0.974533 43 1 0 -1.567677 11.481686 0.370863 44 1 0 -0.941759 11.084268 4.839886 45 1 0 -0.250783 10.109821 6.149147 46 1 0 -0.486061 6.498854 3.638394 47 1 0 -2.261377 6.517987 3.635961 48 1 0 -1.366079 7.427762 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917006 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441712 3.878011 5.595187 2.844822 0.000000 6 N 5.932557 5.178544 6.183410 3.081122 1.348558 7 N 7.627055 5.317504 5.639352 4.497253 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375934 9 N 9.342717 12.683196 13.134187 9.003077 10.162465 10 C 7.212739 5.836310 6.158346 4.061084 2.081102 11 C 6.590349 4.010533 5.247909 3.810300 1.344467 12 C 4.083899 3.009821 5.825652 2.419678 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712522 3.805992 5.594899 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262862 17 C 1.713002 6.334368 9.519322 4.972457 5.920386 18 C 2.540604 6.347053 8.769554 4.067628 5.338471 19 C 8.183046 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630076 9.466301 4.743877 6.049297 21 C 4.695143 8.722192 10.823930 6.068088 7.047859 22 C 6.069150 9.946575 11.619029 6.954031 7.956461 23 C 6.759138 10.210598 11.197446 6.756149 7.997352 24 C 6.292588 9.301207 9.891609 5.598221 7.132977 25 C 4.977820 7.982344 8.955241 4.460284 6.109891 26 C 5.261052 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621596 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142459 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602607 1.352604 4.066225 3.684738 3.674168 32 H 8.000490 6.911412 6.799212 4.784352 3.123217 33 H 6.770921 3.402652 5.061306 4.301716 2.134859 34 H 4.095729 4.775149 5.736865 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245061 10.599161 6.036193 6.844091 37 H 4.418988 8.735104 11.356080 6.572411 7.302844 38 H 6.765738 10.809889 12.668642 7.976332 8.807568 39 H 7.118187 9.739642 9.727996 5.785066 7.457298 40 H 4.922090 7.360916 7.943719 3.609354 5.608108 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433819 44 H 4.146282 2.310780 6.150720 3.359431 2.072051 45 H 3.494621 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471174 2.622919 5.177452 47 H 3.462095 4.386235 6.569876 3.940320 5.954644 48 H 4.608883 3.467644 4.877595 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432124 0.000000 9 N 9.177855 11.268243 7.627241 0.000000 10 C 1.320834 1.357194 5.737811 9.955385 0.000000 11 C 2.201402 1.321580 5.663891 11.337262 2.085684 12 C 2.431923 3.599885 3.369583 10.035230 3.470369 13 C 3.293315 4.409497 2.965171 10.001245 4.286447 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734256 6.925856 3.169080 10.357257 6.777161 16 C 4.712076 6.427648 1.304424 8.888074 5.983159 17 C 6.031013 8.037045 2.305437 7.755987 7.346728 18 C 5.243600 7.367133 1.377548 6.858367 6.549690 19 C 8.245454 10.393312 6.482126 1.162500 9.107790 20 C 5.632266 7.869115 2.461146 5.389698 6.856535 21 C 6.549711 8.801014 3.730704 4.829857 7.730517 22 C 7.272774 9.523544 4.875033 3.508365 8.346567 23 C 7.192206 9.404040 5.085670 2.591193 8.173179 24 C 6.365076 8.535487 4.248329 3.508817 7.347642 25 C 5.532509 7.729232 2.867768 4.830918 6.648160 26 C 4.016767 4.363155 4.421263 11.334531 4.646431 27 C 4.388673 4.473570 5.177135 11.499835 4.768894 28 C 5.472394 5.046933 6.526384 12.812882 5.613639 29 C 6.164087 5.500205 7.201683 13.904158 6.285851 30 C 5.905944 5.406416 6.683360 13.777532 6.192904 31 C 4.901074 4.857246 5.358596 12.559022 5.422570 32 H 2.100242 2.150325 6.358952 9.661403 1.081913 33 H 3.230183 2.148998 6.156224 12.280273 3.145784 34 H 3.255719 5.040969 1.904535 8.155328 4.397418 35 H 5.083011 6.122874 3.320554 10.940878 6.138148 36 H 6.901059 8.926677 3.349462 7.712917 8.201051 37 H 6.922104 9.126809 4.072066 5.633704 8.127087 38 H 8.106223 10.337727 5.833592 3.491101 9.148763 39 H 6.621041 8.679465 4.888200 3.492274 7.483203 40 H 5.116776 7.208158 2.520870 5.645222 6.209113 41 H 4.180590 4.546507 4.919687 10.691037 4.575851 42 H 7.111259 6.225437 8.275001 14.905524 7.110306 43 H 6.702899 6.075388 7.445079 14.691180 6.961558 44 H 3.259874 3.955165 4.079745 10.964755 4.116327 45 H 2.521516 4.186221 2.760636 9.208588 3.749922 46 H 5.635321 6.960759 2.985410 9.629149 6.663781 47 H 6.634474 7.915121 3.468625 10.540270 7.739108 48 H 6.076576 6.932346 4.175694 11.318302 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380376 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965577 2.518957 1.503253 2.479209 17 C 7.207152 4.782715 4.811490 3.912241 4.669194 18 C 6.670130 4.379785 4.263670 3.667413 4.342862 19 C 10.375936 8.958930 8.918265 8.913417 9.256380 20 C 7.387265 5.359614 5.275729 4.929672 5.473852 21 C 8.380419 6.405451 6.522600 6.142148 6.763095 22 C 9.260079 7.483866 7.588132 7.339699 7.878679 23 C 9.258149 7.670882 7.619604 7.537171 7.927588 24 C 8.369442 6.824720 6.587470 6.593313 6.867900 25 C 7.391673 5.626483 5.332365 5.231771 5.558158 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725343 3.582787 2.532741 3.619712 3.661233 28 C 4.386365 4.722951 3.806979 4.766705 4.653704 29 C 4.687460 5.082115 4.350931 5.121833 5.092829 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627907 33 H 1.081161 2.855710 3.586412 4.860487 5.904844 34 H 4.399742 2.662405 1.921861 2.469287 3.061165 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125525 5.740510 5.870770 4.948527 5.668799 37 H 8.625995 6.562021 6.816701 6.309097 7.040202 38 H 10.099663 8.346860 8.550976 8.270928 8.856907 39 H 8.616777 7.279868 6.927643 7.069037 7.210619 40 H 6.838783 5.136488 4.613786 4.607235 4.787304 41 H 4.020798 3.824282 2.724741 3.859921 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056874 43 H 4.995475 5.073766 4.697688 5.095532 5.347041 44 H 2.718340 1.091187 2.188493 2.809741 4.220780 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069882 4.220414 2.783238 2.168476 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863166 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025654 2.501337 3.715849 1.402424 22 C 5.975341 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158131 3.762430 2.485271 3.716503 1.401838 26 C 3.860718 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573675 8.983947 8.545370 12.896818 9.538314 30 C 5.869250 8.214853 7.958869 12.718920 9.087942 31 C 4.528003 6.853195 6.606905 11.479463 7.760307 32 H 6.769539 7.948967 7.063354 8.907654 7.160201 33 H 5.721095 7.615817 7.214216 11.288830 8.079676 34 H 2.422265 4.169647 3.154449 7.092793 3.767673 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862879 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892268 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777077 8.662186 13.614418 9.866042 44 H 3.376303 5.132757 5.001096 9.872151 6.121541 45 H 2.554507 3.921233 3.532271 8.118613 4.475742 46 H 2.763839 4.791488 4.182291 8.565368 5.077942 47 H 2.689287 4.480341 4.393029 9.430389 5.579091 48 H 3.434349 5.703658 5.399135 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401054 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029679 9.069762 9.021352 7.911970 6.702061 27 C 8.692685 9.599139 9.350889 8.127879 7.044117 28 C 10.075438 10.982012 10.709318 9.464457 8.405324 29 C 10.838709 11.844933 11.698456 10.508229 9.367737 30 C 10.322964 11.429236 11.445691 10.350135 9.120497 31 C 8.969683 10.099887 10.177892 9.134789 7.873255 32 H 7.943746 8.392746 8.114932 7.343009 6.834419 33 H 9.099080 10.063919 10.120570 9.215931 8.157946 34 H 5.100240 5.994701 5.839510 4.721664 3.527319 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928254 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403367 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147921 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243330 9.035128 8.655638 7.380559 6.398128 42 H 11.915978 12.911142 12.735730 11.524915 10.406437 43 H 11.054737 12.213211 12.312602 11.262875 10.000593 44 H 7.088382 8.245465 8.554783 7.776725 6.540890 45 H 5.419404 6.517967 6.812138 6.091191 4.901670 46 H 6.433008 7.420050 7.299394 6.144409 4.914540 47 H 6.774076 7.930509 8.086624 7.124359 5.812863 48 H 7.825881 8.928164 8.927565 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615579 5.598584 6.415538 7.178360 7.192360 33 H 3.149585 3.674727 4.083349 4.072506 3.594063 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762423 4.039954 4.997051 5.053814 4.100737 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335317 9.139580 10.509399 11.159077 10.518872 38 H 10.049195 10.624153 12.009249 12.842804 12.380999 39 H 8.133327 8.164098 9.446231 10.582444 10.566432 40 H 5.880812 6.106238 7.444959 8.456413 8.301186 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732263 5.437746 5.220764 47 H 4.003936 4.722986 5.634999 5.956011 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094279 4.161989 0.000000 34 H 4.431066 5.028781 4.975153 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851142 8.754380 8.538576 5.212291 5.205247 37 H 9.142131 8.407005 9.278411 5.630307 6.814959 38 H 11.035567 9.153164 10.906526 7.019346 8.938885 39 H 9.428635 7.389000 9.489387 5.009763 8.078510 40 H 7.113393 6.462056 7.567463 2.739399 5.624325 41 H 3.368912 5.261425 4.239377 3.170840 4.520487 42 H 3.389608 7.958014 4.839471 6.929728 6.060680 43 H 2.135774 7.981636 4.095745 6.552525 4.572885 44 H 2.807000 5.154147 2.675760 3.642079 2.556319 45 H 4.104640 4.599777 3.785863 2.555355 3.025010 46 H 4.245928 7.406778 6.246577 2.638701 3.062198 47 H 4.424134 8.587781 6.821952 3.869896 2.512085 48 H 3.062221 7.870178 5.725853 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305337 0.000000 38 H 4.707834 2.456567 0.000000 39 H 6.301756 4.959169 4.305651 0.000000 40 H 4.763611 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801075 10.081910 7.314852 5.415112 42 H 11.087599 12.242197 13.914323 11.557592 9.474947 43 H 9.723909 11.167476 13.133760 11.531370 9.222994 44 H 6.023373 7.103497 9.054780 8.290112 6.096437 45 H 4.826327 5.526188 7.338646 6.660471 4.587226 46 H 5.802894 6.868013 8.444686 6.372257 4.036948 47 H 5.371055 6.958138 8.858603 7.544370 5.157892 48 H 6.700402 8.105628 9.917234 8.081469 5.697094 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762065 4.404353 47 H 4.891465 6.869914 5.981671 4.903239 4.822849 48 H 3.550728 5.128709 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508173868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000033 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2959 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000097 0.000000655 0.000000262 2 9 0.000000292 0.000001107 0.000000701 3 9 -0.000000406 0.000000451 -0.000000084 4 8 -0.000000121 -0.000000031 -0.000000283 5 7 0.000000574 -0.000000106 0.000000307 6 7 0.000000875 -0.000000573 0.000000357 7 7 0.000000873 -0.000000521 0.000000430 8 7 -0.000000343 0.000000056 -0.000000113 9 7 -0.000000527 -0.000002052 -0.000001234 10 6 0.000000879 -0.000000831 0.000000286 11 6 0.000000933 0.000000017 0.000000600 12 6 0.000000524 0.000000018 0.000000341 13 6 0.000000095 0.000000489 0.000000173 14 6 -0.000000125 0.000000596 0.000000177 15 6 -0.000000584 0.000000817 -0.000000031 16 6 0.000000024 0.000000399 0.000000088 17 6 -0.000000006 0.000000260 0.000000009 18 6 -0.000000097 -0.000000165 -0.000000034 19 6 -0.000000138 -0.000001916 -0.000000758 20 6 -0.000000218 -0.000000504 -0.000000311 21 6 -0.000000081 -0.000000672 -0.000000489 22 6 -0.000000132 -0.000001080 -0.000000583 23 6 -0.000000467 -0.000001275 -0.000000770 24 6 -0.000000540 -0.000001131 -0.000000934 25 6 -0.000000436 -0.000000773 -0.000000546 26 6 -0.000000004 0.000000545 0.000000254 27 6 -0.000000126 0.000000379 -0.000000011 28 6 -0.000000268 0.000000600 0.000000154 29 6 -0.000000033 0.000000982 0.000000344 30 6 0.000000169 0.000001117 0.000000513 31 6 0.000000127 0.000000953 0.000000455 32 1 0.000000972 -0.000001088 0.000000186 33 1 0.000000895 0.000000223 0.000000691 34 1 -0.000000222 -0.000000172 0.000000007 35 1 -0.000000040 0.000000974 0.000000340 36 1 0.000000035 0.000000181 0.000000106 37 1 0.000000088 -0.000000498 -0.000000163 38 1 -0.000000006 -0.000001245 -0.000000507 39 1 -0.000000596 -0.000001373 -0.000000937 40 1 -0.000000526 -0.000000631 -0.000000594 41 1 -0.000000305 0.000000123 -0.000000151 42 1 -0.000000092 0.000001113 0.000000420 43 1 0.000000222 0.000001429 0.000000755 44 1 0.000000617 0.000000487 0.000000529 45 1 0.000000496 0.000000054 0.000000408 46 1 -0.000000759 0.000000569 -0.000000277 47 1 -0.000000764 0.000001017 -0.000000075 48 1 -0.000000631 0.000001022 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000618 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 0.000000048 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 22 56 DE= 2.09D-11 DEPred=-1.94D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00297 0.00318 0.00439 0.00487 Eigenvalues --- 0.00804 0.00969 0.01153 0.01446 0.01635 Eigenvalues --- 0.01809 0.01919 0.02051 0.02080 0.02084 Eigenvalues --- 0.02139 0.02153 0.02177 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02268 0.02281 0.02298 0.02421 Eigenvalues --- 0.02497 0.02534 0.03277 0.04669 0.04691 Eigenvalues --- 0.04952 0.05178 0.05514 0.05565 0.05592 Eigenvalues --- 0.05859 0.06033 0.06727 0.06927 0.07441 Eigenvalues --- 0.07619 0.08597 0.08611 0.09782 0.12756 Eigenvalues --- 0.15161 0.15658 0.15786 0.15887 0.15960 Eigenvalues --- 0.16000 0.16001 0.16003 0.16012 0.16018 Eigenvalues --- 0.16030 0.16106 0.16222 0.16790 0.18435 Eigenvalues --- 0.18986 0.19347 0.20904 0.22044 0.22211 Eigenvalues --- 0.22408 0.23025 0.23268 0.23462 0.23970 Eigenvalues --- 0.24244 0.24663 0.24740 0.24976 0.25038 Eigenvalues --- 0.25109 0.25281 0.25814 0.26091 0.26972 Eigenvalues --- 0.27801 0.29517 0.29932 0.31025 0.31663 Eigenvalues --- 0.33048 0.34050 0.34457 0.34511 0.34576 Eigenvalues --- 0.34721 0.34739 0.34844 0.35341 0.35419 Eigenvalues --- 0.35422 0.35470 0.35497 0.35511 0.35612 Eigenvalues --- 0.35863 0.35931 0.35994 0.36617 0.37078 Eigenvalues --- 0.40330 0.40490 0.41332 0.42301 0.42448 Eigenvalues --- 0.43022 0.44346 0.45516 0.46004 0.46724 Eigenvalues --- 0.46947 0.47018 0.47626 0.47844 0.48108 Eigenvalues --- 0.48357 0.49047 0.49639 0.51466 0.52252 Eigenvalues --- 0.52723 0.54263 0.54605 0.56606 0.59690 Eigenvalues --- 0.63739 0.68293 1.26600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.01896284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74026179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.578843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993769 10.815511 2.800092 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480684 5 7 0 1.111583 11.204815 5.090107 6 7 0 2.123539 10.932249 5.938789 7 7 0 2.689362 12.625418 4.551741 8 7 0 -0.489881 7.380822 6.490544 9 7 0 3.765739 4.211888 11.969810 10 6 0 3.042725 11.808924 5.576654 11 6 0 1.465890 12.211281 4.272132 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183980 7.277413 8.050792 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980457 4.691921 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359801 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359668 9.011268 25 6 0 1.327912 5.932763 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300805 9.718923 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000725 11.864052 6.076387 33 1 0 0.809900 12.608176 3.509858 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733965 7.070134 8.957617 37 1 0 -1.029330 6.766378 10.479667 38 1 0 0.623683 5.733481 11.974792 39 1 0 3.196906 4.968996 8.608383 40 1 0 1.518701 5.986840 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567673 11.481686 0.370864 44 1 0 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6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068070 7.047825 22 C 6.069151 9.946560 11.619017 6.954017 7.956433 23 C 6.759136 10.210597 11.197446 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133017 25 C 4.977817 7.982359 8.955256 4.460304 6.109933 26 C 5.261050 2.372395 3.624049 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000490 6.911405 6.799192 4.784355 3.123217 33 H 6.770904 3.402643 5.061330 4.301733 2.134859 34 H 4.095727 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844082 37 H 4.418990 8.735072 11.356054 6.572380 7.302779 38 H 6.765740 10.809866 12.668622 7.976310 8.807521 39 H 7.118184 9.739666 9.728024 5.785096 7.457364 40 H 4.922084 7.360944 7.943750 3.609398 5.608186 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146267 2.310782 6.150721 3.359431 2.072050 45 H 3.494614 3.840859 6.765598 2.718806 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177455 47 H 3.462105 4.386236 6.569879 3.940319 5.954645 48 H 4.608889 3.467648 4.877597 3.358655 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268266 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409502 2.965171 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031012 8.037038 2.305437 7.755985 7.346727 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245467 10.393332 6.482126 1.162500 9.107810 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549678 8.800979 3.730699 4.829857 7.730484 22 C 7.272748 9.523516 4.875030 3.508366 8.346541 23 C 7.192217 9.404056 5.085669 2.591194 8.173197 24 C 6.365126 8.535546 4.248332 3.508818 7.347703 25 C 5.532562 7.729290 2.867772 4.830918 6.648221 26 C 4.016758 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473574 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613626 29 C 6.164073 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040984 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901058 8.926668 3.349461 7.712913 8.201048 37 H 6.922040 9.126736 4.072057 5.633705 8.127018 38 H 8.106176 10.337674 5.833587 3.491101 9.148712 39 H 6.621121 8.679559 4.888205 3.492273 7.483299 40 H 5.116868 7.208257 2.520878 5.645223 6.209215 41 H 4.180576 4.546515 4.919689 10.691039 4.575845 42 H 7.111244 6.225430 8.275001 14.905525 7.110290 43 H 6.702889 6.075377 7.445079 14.691181 6.961545 44 H 3.259875 3.955162 4.079741 10.964754 4.116326 45 H 2.521519 4.186220 2.760636 9.208586 3.749923 46 H 5.635319 6.960769 2.985407 9.629143 6.663784 47 H 6.634474 7.915125 3.468624 10.540267 7.739110 48 H 6.076570 6.932349 4.175691 11.318297 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207141 4.782705 4.811486 3.912241 4.669199 18 C 6.670128 4.379778 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380383 6.405418 6.522582 6.142142 6.763100 22 C 9.260051 7.483839 7.588117 7.339694 7.878682 23 C 9.258159 7.670880 7.619604 7.537170 7.927584 24 C 8.369489 6.824744 6.587485 6.593316 6.867890 25 C 7.391721 5.626510 5.332383 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687461 5.082116 4.350931 5.121834 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211450 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125512 5.740499 5.870766 4.948528 5.668805 37 H 8.625925 6.561964 6.816669 6.309086 7.040211 38 H 10.099613 8.346820 8.550953 8.270921 8.856914 39 H 8.616855 7.279910 6.927670 7.069043 7.210605 40 H 6.838868 5.136542 4.613822 4.607243 4.787285 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995468 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544270 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479464 7.760305 32 H 6.769544 7.948970 7.063362 8.907681 7.160214 33 H 5.721092 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132743 5.001086 9.872148 6.121533 45 H 2.554506 3.921223 3.532263 8.118610 4.475735 46 H 2.763839 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480351 4.393034 9.430387 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911984 6.702077 27 C 8.692669 9.599125 9.350889 8.127895 7.044134 28 C 10.075423 10.981998 10.709318 9.464472 8.405339 29 C 10.838693 11.844920 11.698456 10.508243 9.367752 30 C 10.322948 11.429222 11.445691 10.350149 9.120512 31 C 8.969666 10.099872 10.177892 9.134803 7.873270 32 H 7.943716 8.392722 8.114954 7.343079 6.834486 33 H 9.099042 10.063889 10.120577 9.215974 8.157988 34 H 5.100224 5.994689 5.839510 4.721679 3.527338 35 H 6.800812 8.069977 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272167 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655638 7.380576 6.398146 42 H 11.915962 12.911128 12.735730 11.524929 10.406452 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088347 8.245436 8.554778 7.776745 6.540911 45 H 5.419367 6.517937 6.812134 6.091213 4.901696 46 H 6.433014 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086623 7.124344 5.812847 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598571 6.415520 7.178341 7.192345 33 H 3.149597 3.674748 4.083370 4.072521 3.594068 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335286 9.139551 10.509371 11.159048 10.518842 38 H 10.049173 10.624132 12.009227 12.842782 12.380977 39 H 8.133354 8.164126 9.446258 10.582470 10.566458 40 H 5.880846 6.106273 7.444991 8.456443 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742136 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851140 8.754381 8.538558 5.212288 5.205248 37 H 9.142100 8.406938 9.278340 5.630280 6.814946 38 H 11.035544 9.153114 10.906476 7.019327 8.938877 39 H 9.428660 7.389109 9.489459 5.009790 8.078518 40 H 7.113423 6.462165 7.567540 2.739443 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095744 6.552526 4.572885 44 H 2.807002 5.154147 2.675753 3.642079 2.556318 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406780 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314882 5.415149 42 H 11.087599 12.242169 13.914301 11.557618 9.474975 43 H 9.723907 11.167445 13.133737 11.531395 9.223021 44 H 6.023358 7.103437 9.054737 8.290150 6.096483 45 H 4.826316 5.526126 7.338602 6.660510 4.587280 46 H 5.802898 6.868023 8.444693 6.372237 4.036921 47 H 5.371066 6.958164 8.858623 7.544345 5.157858 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562537 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891467 6.869916 5.981673 4.903236 4.822851 48 H 3.550728 5.128712 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506862324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000030 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2035 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000115 0.000000597 0.000000408 2 9 0.000000438 0.000001055 0.000000680 3 9 -0.000000345 0.000000409 -0.000000118 4 8 -0.000000089 -0.000000135 -0.000000086 5 7 0.000000657 -0.000000253 0.000000747 6 7 0.000000537 -0.000000480 -0.000000091 7 7 0.000001288 -0.000000332 0.000000451 8 7 -0.000000091 0.000000042 -0.000000274 9 7 -0.000000552 -0.000002042 -0.000001263 10 6 0.000000873 -0.000000782 0.000000397 11 6 0.000000647 -0.000000416 0.000000565 12 6 0.000000700 0.000000317 0.000000287 13 6 0.000000113 0.000000391 0.000000256 14 6 -0.000000156 0.000000565 0.000000148 15 6 -0.000000668 0.000000891 -0.000000027 16 6 -0.000000266 0.000000401 0.000000155 17 6 -0.000000213 0.000000291 0.000000012 18 6 -0.000000213 -0.000000039 -0.000000140 19 6 -0.000000205 -0.000001848 -0.000000808 20 6 -0.000000155 -0.000000518 -0.000000414 21 6 -0.000000108 -0.000000730 -0.000000251 22 6 -0.000000225 -0.000001087 -0.000000554 23 6 -0.000000327 -0.000001351 -0.000000792 24 6 -0.000000488 -0.000001110 -0.000000838 25 6 -0.000000339 -0.000000734 -0.000000628 26 6 -0.000000024 0.000000584 0.000000133 27 6 -0.000000197 0.000000368 0.000000111 28 6 -0.000000233 0.000000622 0.000000087 29 6 -0.000000005 0.000000977 0.000000287 30 6 0.000000073 0.000001125 0.000000674 31 6 0.000000027 0.000000927 0.000000516 32 1 0.000001002 -0.000001085 0.000000193 33 1 0.000000897 0.000000308 0.000000626 34 1 -0.000000149 -0.000000072 -0.000000160 35 1 -0.000000015 0.000001004 0.000000342 36 1 -0.000000030 0.000000193 0.000000066 37 1 0.000000078 -0.000000576 -0.000000153 38 1 -0.000000053 -0.000001276 -0.000000510 39 1 -0.000000576 -0.000001330 -0.000000964 40 1 -0.000000474 -0.000000618 -0.000000568 41 1 -0.000000330 0.000000127 -0.000000140 42 1 -0.000000087 0.000001123 0.000000383 43 1 0.000000227 0.000001435 0.000000736 44 1 0.000000566 0.000000451 0.000000608 45 1 0.000000458 0.000000030 0.000000280 46 1 -0.000000720 0.000000561 -0.000000264 47 1 -0.000000727 0.000001026 -0.000000079 48 1 -0.000000633 0.000000991 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000062 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 22 57 DE= -4.50D-11 DEPred=-1.58D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00286 0.00324 0.00417 0.00597 Eigenvalues --- 0.00795 0.00957 0.01139 0.01455 0.01636 Eigenvalues --- 0.01810 0.01918 0.02046 0.02080 0.02082 Eigenvalues --- 0.02139 0.02151 0.02175 0.02190 0.02193 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02268 0.02287 0.02297 0.02419 Eigenvalues --- 0.02497 0.02529 0.03274 0.04664 0.04693 Eigenvalues --- 0.04884 0.05197 0.05511 0.05566 0.05586 Eigenvalues --- 0.05834 0.06029 0.06729 0.06922 0.07426 Eigenvalues --- 0.07519 0.08595 0.08616 0.09771 0.12765 Eigenvalues --- 0.15233 0.15676 0.15756 0.15881 0.15962 Eigenvalues --- 0.15999 0.16001 0.16003 0.16014 0.16019 Eigenvalues --- 0.16033 0.16105 0.16240 0.16788 0.18222 Eigenvalues --- 0.18971 0.19356 0.21044 0.21966 0.22063 Eigenvalues --- 0.22323 0.23014 0.23268 0.23446 0.23977 Eigenvalues --- 0.24217 0.24660 0.24739 0.24971 0.25042 Eigenvalues --- 0.25107 0.25292 0.25819 0.26013 0.26996 Eigenvalues --- 0.27814 0.29525 0.29963 0.31044 0.31662 Eigenvalues --- 0.32997 0.34092 0.34455 0.34508 0.34579 Eigenvalues --- 0.34675 0.34760 0.34840 0.35340 0.35412 Eigenvalues --- 0.35421 0.35473 0.35490 0.35514 0.35573 Eigenvalues --- 0.35831 0.35939 0.35994 0.36652 0.37064 Eigenvalues --- 0.40283 0.40506 0.41336 0.42269 0.42452 Eigenvalues --- 0.43038 0.44329 0.45521 0.45962 0.46710 Eigenvalues --- 0.46945 0.46980 0.47643 0.47867 0.48104 Eigenvalues --- 0.48367 0.48979 0.49645 0.51248 0.52202 Eigenvalues --- 0.52803 0.54221 0.54558 0.56618 0.59714 Eigenvalues --- 0.63847 0.68273 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.05304914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73027245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.213051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976954 6.695882 2 9 0 -1.993769 10.815519 2.800093 3 9 0 2.387998 9.358636 -0.035180 4 8 0 1.080969 8.426203 4.480683 5 7 0 1.111594 11.204811 5.090106 6 7 0 2.123539 10.932246 5.938800 7 7 0 2.689394 12.625389 4.551734 8 7 0 -0.489883 7.380832 6.490548 9 7 0 3.765747 4.211902 11.969810 10 6 0 3.042738 11.808906 5.576663 11 6 0 1.465920 12.211261 4.272118 12 6 0 -0.110280 10.434047 5.116550 13 6 0 -0.055154 9.193708 4.184745 14 6 0 -1.353016 8.343201 4.379388 15 6 0 -1.366647 7.119367 3.456411 16 6 0 -1.476257 7.894449 5.808795 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115477 6.359747 10.059212 22 6 0 0.815407 5.786022 10.908551 23 6 0 2.015125 5.281617 10.386991 24 6 0 2.268627 5.359732 9.011277 25 6 0 1.327938 5.932824 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288716 1.978975 28 6 0 1.300794 9.718912 0.666413 29 6 0 0.337341 10.504859 0.054680 30 6 0 -0.781148 10.868671 0.796916 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000734 11.864031 6.076405 33 1 0 0.809942 12.608153 3.509833 34 1 0 0.896687 7.978658 5.329823 35 1 0 -2.211444 8.977896 4.142849 36 1 0 -2.733970 7.070130 8.957617 37 1 0 -1.029380 6.766275 10.479657 38 1 0 0.623637 5.733384 11.974780 39 1 0 3.196957 4.969105 8.608397 40 1 0 1.518748 5.986943 7.104755 41 1 0 1.958567 8.674408 2.424214 42 1 0 0.461068 10.822325 -0.974534 43 1 0 -1.567677 11.481686 0.370862 44 1 0 -0.941758 11.084271 4.839884 45 1 0 -0.250784 10.109824 6.149146 46 1 0 -0.486064 6.498855 3.638394 47 1 0 -2.261379 6.517989 3.635962 48 1 0 -1.366082 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917008 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634099 4.241135 4.792783 0.000000 5 N 5.441713 3.878013 5.595188 2.844820 0.000000 6 N 5.932555 5.178545 6.183416 3.081122 1.348557 7 N 7.627057 5.317508 5.639353 4.497249 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375932 9 N 9.342717 12.683198 13.134187 9.003077 10.162463 10 C 7.212738 5.836314 6.158351 4.061083 2.081102 11 C 6.590352 4.010537 5.247906 3.810296 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712520 3.805992 5.594898 2.957664 5.049900 16 C 1.734544 4.225252 7.157398 2.930196 4.262861 17 C 1.713002 6.334370 9.519321 4.972457 5.920387 18 C 2.540604 6.347054 8.769553 4.067628 5.338471 19 C 8.183047 11.567440 12.235305 7.969157 9.163719 20 C 3.979620 7.630077 9.466300 4.743877 6.049296 21 C 4.695143 8.722196 10.823931 6.068090 7.047863 22 C 6.069150 9.946578 11.619030 6.954033 7.956464 23 C 6.759138 10.210599 11.197445 6.756149 7.997350 24 C 6.292589 9.301206 9.891606 5.598219 7.132970 25 C 4.977820 7.982343 8.955237 4.460282 6.109884 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418431 3.621596 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835694 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602608 1.352604 4.066225 3.684738 3.674170 32 H 8.000488 6.911415 6.799220 4.784351 3.123217 33 H 6.770925 3.402655 5.061298 4.301710 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242177 35 H 2.843761 2.286315 6.225412 3.355366 4.110843 36 H 2.447637 7.245063 10.599161 6.036194 6.844092 37 H 4.418988 8.735109 11.356083 6.572415 7.302852 38 H 6.765738 10.809893 12.668644 7.976335 8.807574 39 H 7.118188 9.739640 9.727991 5.785063 7.457288 40 H 4.922090 7.360913 7.943713 3.609348 5.608096 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364793 2.554701 4.507724 5.765582 5.433822 44 H 4.146286 2.310780 6.150719 3.359431 2.072051 45 H 3.494622 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622920 5.177452 47 H 3.462093 4.386235 6.569876 3.940320 5.954644 48 H 4.608882 3.467644 4.877595 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443752 6.432121 0.000000 9 N 9.177851 11.268237 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955378 0.000000 11 C 2.201402 1.321580 5.663889 11.337258 2.085684 12 C 2.431922 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286447 14 C 4.606664 5.891342 2.475509 10.044096 5.724266 15 C 5.734257 6.925856 3.169080 10.357258 6.777161 16 C 4.712074 6.427647 1.304424 8.888074 5.983157 17 C 6.031010 8.037045 2.305437 7.755987 7.346726 18 C 5.243597 7.367131 1.377548 6.858368 6.549686 19 C 8.245450 10.393306 6.482127 1.162500 9.107783 20 C 5.632263 7.869112 2.461146 5.389699 6.856530 21 C 6.549713 8.801016 3.730705 4.829857 7.730518 22 C 7.272775 9.523544 4.875034 3.508366 8.346566 23 C 7.192202 9.404034 5.085670 2.591194 8.173173 24 C 6.365067 8.535475 4.248328 3.508818 7.347630 25 C 5.532499 7.729221 2.867768 4.830918 6.648148 26 C 4.016770 4.363156 4.421263 11.334532 4.646434 27 C 4.388677 4.473570 5.177134 11.499835 4.768898 28 C 5.472399 5.046934 6.526384 12.812882 5.613644 29 C 6.164092 5.500209 7.201683 13.904158 6.285857 30 C 5.905948 5.406420 6.683360 13.777532 6.192909 31 C 4.901077 4.857249 5.358596 12.559023 5.422574 32 H 2.100242 2.150325 6.358948 9.661394 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255718 5.040965 1.904535 8.155329 4.397416 35 H 5.083011 6.122876 3.320553 10.940879 6.138148 36 H 6.901057 8.926678 3.349462 7.712918 8.201049 37 H 6.922109 9.126816 4.072067 5.633704 8.127092 38 H 8.106227 10.337731 5.833593 3.491101 9.148765 39 H 6.621028 8.679448 4.888200 3.492274 7.483186 40 H 5.116761 7.208141 2.520868 5.645223 6.209095 41 H 4.180594 4.546505 4.919687 10.691037 4.575854 42 H 7.111265 6.225441 8.275001 14.905524 7.110312 43 H 6.702902 6.075394 7.445079 14.691180 6.961563 44 H 3.259873 3.955166 4.079747 10.964757 4.116326 45 H 2.521514 4.186220 2.760637 9.208590 3.749921 46 H 5.635322 6.960758 2.985411 9.629150 6.663780 47 H 6.634473 7.915120 3.468625 10.540272 7.739107 48 H 6.076577 6.932346 4.175694 11.318304 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380374 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207154 4.782717 4.811491 3.912241 4.669193 18 C 6.670130 4.379786 4.263670 3.667413 4.342862 19 C 10.375932 8.958931 8.918266 8.913418 9.256382 20 C 7.387263 5.359616 5.275729 4.929672 5.473852 21 C 8.380423 6.405456 6.522603 6.142149 6.763094 22 C 9.260081 7.483871 7.588134 7.339700 7.878678 23 C 9.258146 7.670883 7.619605 7.537172 7.927588 24 C 8.369433 6.824718 6.587469 6.593313 6.867902 25 C 7.391664 5.626480 5.332363 5.231771 5.558160 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725341 3.582787 2.532741 3.619712 3.661233 28 C 4.386363 4.722951 3.806979 4.766704 4.653704 29 C 4.687460 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392971 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457197 5.211452 6.628630 7.627908 33 H 1.081161 2.855711 3.586409 4.860486 5.904842 34 H 4.399738 2.662405 1.921861 2.469287 3.061165 35 H 4.898405 2.735573 2.167468 1.093475 2.153836 36 H 8.125528 5.740512 5.870771 4.948527 5.668798 37 H 8.626004 6.562029 6.816706 6.309098 7.040200 38 H 10.099669 8.346867 8.550979 8.270929 8.856907 39 H 8.616764 7.279863 6.927640 7.069037 7.210622 40 H 6.838769 5.136481 4.613781 4.607234 4.787307 41 H 4.020794 3.824282 2.724741 3.859920 3.813218 42 H 5.519623 6.130131 5.434799 6.172637 6.056873 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091384 2.176330 2.732748 4.175979 46 H 6.069879 4.220414 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755405 27 C 4.868145 7.229714 6.544271 10.511038 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538314 30 C 5.869251 8.214855 7.958869 12.718921 9.087943 31 C 4.528003 6.853197 6.606905 11.479464 7.760308 32 H 6.769536 7.948964 7.063349 8.907645 7.160194 33 H 5.721095 7.615821 7.214217 11.288827 8.079676 34 H 2.422264 4.169647 3.154449 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881642 4.632055 2.674495 3.407323 40 H 3.779967 4.033674 2.685932 4.590964 2.151840 41 H 4.884848 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777079 8.662187 13.614418 9.866043 44 H 3.376306 5.132762 5.001099 9.872153 6.121543 45 H 2.554507 3.921235 3.532272 8.118615 4.475744 46 H 2.763839 4.791487 4.182291 8.565369 5.077942 47 H 2.689287 4.480340 4.393029 9.430390 5.579091 48 H 3.434349 5.703658 5.399135 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029682 9.069764 9.021352 7.911968 6.702059 27 C 8.692687 9.599140 9.350889 8.127877 7.044115 28 C 10.075440 10.982013 10.709318 9.464455 8.405321 29 C 10.838711 11.844935 11.698456 10.508226 9.367735 30 C 10.322967 11.429238 11.445692 10.350133 9.120495 31 C 8.969686 10.099889 10.177893 9.134788 7.873254 32 H 7.943745 8.392743 8.114923 7.342995 6.834405 33 H 9.099085 10.063922 10.120568 9.215924 8.157938 34 H 5.100242 5.994703 5.839511 4.721663 3.527316 35 H 6.800819 8.069982 8.397361 7.540804 6.166297 36 H 2.928253 4.248901 5.272172 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403367 38 H 2.146629 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035130 8.655637 7.380557 6.398125 42 H 11.915980 12.911144 12.735730 11.524913 10.406435 43 H 11.054740 12.213213 12.312603 11.262874 10.000592 44 H 7.088388 8.245471 8.554785 7.776724 6.540888 45 H 5.419410 6.517972 6.812140 6.091190 4.901668 46 H 6.433008 7.420050 7.299395 6.144411 4.914543 47 H 6.774075 7.930507 8.086625 7.124362 5.812866 48 H 7.825880 8.928164 8.927566 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615583 5.598589 6.415545 7.178367 7.192366 33 H 3.149581 3.674720 4.083342 4.072502 3.594062 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335321 9.139584 10.509402 11.159081 10.518876 38 H 10.049199 10.624156 12.009252 12.842807 12.381003 39 H 8.133324 8.164094 9.446227 10.582440 10.566429 40 H 5.880808 6.106233 7.444954 8.456408 8.301182 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220764 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187496 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094279 4.161989 0.000000 34 H 4.431066 5.028778 4.975149 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851143 8.754376 8.538581 5.212291 5.205247 37 H 9.142136 8.407009 9.278421 5.630311 6.814960 38 H 11.035571 9.153165 10.906533 7.019349 8.938886 39 H 9.428632 7.388981 9.489375 5.009760 8.078509 40 H 7.113389 6.462037 7.567449 2.739393 5.624324 41 H 3.368912 5.261429 4.239370 3.170839 4.520487 42 H 3.389608 7.958022 4.839467 6.929728 6.060681 43 H 2.135774 7.981642 4.095747 6.552525 4.572886 44 H 2.807000 5.154147 2.675763 3.642080 2.556321 45 H 4.104640 4.599776 3.785864 2.555356 3.025008 46 H 4.245928 7.406778 6.246574 2.638702 3.062198 47 H 4.424134 8.587781 6.821951 3.869897 2.512085 48 H 3.062220 7.870180 5.725850 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305333 0.000000 38 H 4.707832 2.456567 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801078 10.081913 7.314848 5.415106 42 H 11.087600 12.242201 13.914327 11.557588 9.474942 43 H 9.723910 11.167480 13.133763 11.531367 9.222990 44 H 6.023377 7.103507 9.054788 8.290108 6.096432 45 H 4.826329 5.526197 7.338654 6.660467 4.587219 46 H 5.802893 6.868012 8.444685 6.372260 4.036952 47 H 5.371054 6.958135 8.858601 7.544374 5.157897 48 H 6.700401 8.105628 9.917234 8.081471 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891464 6.869913 5.981671 4.903240 4.822848 48 H 3.550728 5.128708 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507984242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000034 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1107 584. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000639 0.000000271 2 9 0.000000304 0.000001097 0.000000717 3 9 -0.000000403 0.000000451 -0.000000092 4 8 -0.000000092 -0.000000045 -0.000000347 5 7 0.000000525 -0.000000021 0.000000264 6 7 0.000000994 -0.000000636 0.000000460 7 7 0.000000747 -0.000000568 0.000000398 8 7 -0.000000317 0.000000023 -0.000000067 9 7 -0.000000499 -0.000002073 -0.000001211 10 6 0.000000875 -0.000000823 0.000000282 11 6 0.000000994 0.000000086 0.000000559 12 6 0.000000518 -0.000000059 0.000000288 13 6 0.000000128 0.000000521 0.000000190 14 6 -0.000000113 0.000000538 0.000000179 15 6 -0.000000593 0.000000844 -0.000000012 16 6 -0.000000082 0.000000462 0.000000018 17 6 0.000000034 0.000000290 -0.000000050 18 6 -0.000000069 -0.000000224 0.000000108 19 6 -0.000000212 -0.000001863 -0.000000827 20 6 -0.000000224 -0.000000484 -0.000000338 21 6 -0.000000048 -0.000000676 -0.000000565 22 6 -0.000000098 -0.000001089 -0.000000600 23 6 -0.000000483 -0.000001273 -0.000000758 24 6 -0.000000564 -0.000001124 -0.000000925 25 6 -0.000000470 -0.000000766 -0.000000487 26 6 0.000000003 0.000000547 0.000000245 27 6 -0.000000097 0.000000371 -0.000000036 28 6 -0.000000310 0.000000616 0.000000167 29 6 0.000000006 0.000000976 0.000000334 30 6 0.000000179 0.000001111 0.000000522 31 6 0.000000076 0.000000965 0.000000446 32 1 0.000000965 -0.000001092 0.000000184 33 1 0.000000926 0.000000213 0.000000733 34 1 -0.000000246 -0.000000182 0.000000075 35 1 -0.000000037 0.000001004 0.000000333 36 1 0.000000031 0.000000171 0.000000112 37 1 0.000000087 -0.000000497 -0.000000148 38 1 0.000000001 -0.000001243 -0.000000513 39 1 -0.000000600 -0.000001379 -0.000000929 40 1 -0.000000514 -0.000000648 -0.000000601 41 1 -0.000000318 0.000000132 -0.000000147 42 1 -0.000000093 0.000001111 0.000000426 43 1 0.000000216 0.000001430 0.000000756 44 1 0.000000595 0.000000496 0.000000518 45 1 0.000000482 0.000000060 0.000000435 46 1 -0.000000750 0.000000573 -0.000000276 47 1 -0.000000759 0.000001017 -0.000000077 48 1 -0.000000629 0.000001022 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000062 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 22 58 DE= 4.23D-11 DEPred=-2.21D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00300 0.00320 0.00440 0.00491 Eigenvalues --- 0.00806 0.00969 0.01153 0.01452 0.01636 Eigenvalues --- 0.01809 0.01919 0.02051 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02262 0.02269 0.02286 0.02300 0.02421 Eigenvalues --- 0.02497 0.02535 0.03274 0.04672 0.04692 Eigenvalues --- 0.04949 0.05172 0.05512 0.05565 0.05592 Eigenvalues --- 0.05856 0.06036 0.06732 0.06920 0.07441 Eigenvalues --- 0.07636 0.08597 0.08614 0.09784 0.12757 Eigenvalues --- 0.15158 0.15662 0.15793 0.15891 0.15960 Eigenvalues --- 0.15999 0.16001 0.16003 0.16014 0.16020 Eigenvalues --- 0.16028 0.16106 0.16217 0.16788 0.18414 Eigenvalues --- 0.18995 0.19325 0.20901 0.22043 0.22209 Eigenvalues --- 0.22387 0.23033 0.23268 0.23474 0.23969 Eigenvalues --- 0.24214 0.24646 0.24738 0.24985 0.25038 Eigenvalues --- 0.25109 0.25281 0.25816 0.26128 0.26940 Eigenvalues --- 0.27809 0.29523 0.29950 0.31028 0.31670 Eigenvalues --- 0.33060 0.34008 0.34455 0.34510 0.34573 Eigenvalues --- 0.34734 0.34744 0.34841 0.35342 0.35421 Eigenvalues --- 0.35421 0.35471 0.35496 0.35513 0.35611 Eigenvalues --- 0.35840 0.35937 0.35992 0.36640 0.37083 Eigenvalues --- 0.40353 0.40488 0.41337 0.42370 0.42451 Eigenvalues --- 0.43015 0.44366 0.45514 0.46010 0.46738 Eigenvalues --- 0.46940 0.46977 0.47629 0.47842 0.48107 Eigenvalues --- 0.48379 0.49038 0.49584 0.51445 0.52180 Eigenvalues --- 0.52765 0.54310 0.54569 0.56628 0.59691 Eigenvalues --- 0.63785 0.68339 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.20591922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74311151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 -0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 -0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55961 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57803 0.00000 0.00000 0.00001 0.00001 2.57804 D16 0.53799 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54224 0.00000 0.00000 0.00002 0.00002 1.54226 D18 -0.60330 0.00000 0.00000 0.00002 0.00002 -0.60329 D19 -2.64334 0.00000 0.00000 0.00002 0.00002 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 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0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.236901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932249 5.938788 7 7 0 2.689362 12.625418 4.551741 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211889 11.969811 10 6 0 3.042726 11.808923 5.576654 11 6 0 1.465890 12.211281 4.272132 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050791 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259666 20 6 0 0.122771 6.436819 8.679323 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359668 9.011269 25 6 0 1.327912 5.932763 8.170684 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300804 9.718924 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438533 2.108586 32 1 0 4.000726 11.864052 6.076386 33 1 0 0.809900 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029330 6.766379 10.479667 38 1 0 0.623683 5.733482 11.974793 39 1 0 3.196906 4.968995 8.608383 40 1 0 1.518701 5.986840 7.104740 41 1 0 1.958577 8.674418 2.424218 42 1 0 0.461079 10.822339 -0.974528 43 1 0 -1.567674 11.481687 0.370864 44 1 0 -0.941767 11.084258 4.839891 45 1 0 -0.250783 10.109813 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441705 3.878007 5.595182 2.844826 0.000000 6 N 5.932557 5.178540 6.183393 3.081119 1.348557 7 N 7.627047 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261008 7.401287 2.756798 4.375938 9 N 9.342716 12.683198 13.134190 9.003078 10.162474 10 C 7.212737 5.836304 6.158332 4.061089 2.081102 11 C 6.590338 4.010526 5.247918 3.810314 1.344467 12 C 4.083891 3.009822 5.825651 2.419678 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002849 5.874923 2.437504 3.842947 15 C 3.712527 3.805995 5.594902 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567440 12.235307 7.969158 9.163729 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946560 11.619017 6.954017 7.956433 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301221 9.891625 5.598239 7.133017 25 C 4.977817 7.982359 8.955257 4.460304 6.109933 26 C 5.261050 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911404 6.799191 4.784355 3.123217 33 H 6.770904 3.402643 5.061330 4.301733 2.134859 34 H 4.095727 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844083 37 H 4.418990 8.735072 11.356054 6.572381 7.302779 38 H 6.765740 10.809866 12.668622 7.976310 8.807521 39 H 7.118184 9.739667 9.728025 5.785097 7.457364 40 H 4.922084 7.360945 7.943751 3.609399 5.608186 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111402 43 H 7.364789 2.554701 4.507724 5.765582 5.433813 44 H 4.146268 2.310782 6.150721 3.359431 2.072050 45 H 3.494615 3.840859 6.765598 2.718806 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177455 47 H 3.462104 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268266 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337277 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965171 10.001247 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245467 10.393332 6.482126 1.162500 9.107811 20 C 5.632272 7.869122 2.461146 5.389698 6.856544 21 C 6.549679 8.800979 3.730699 4.829858 7.730484 22 C 7.272749 9.523516 4.875030 3.508366 8.346542 23 C 7.192217 9.404056 5.085669 2.591194 8.173197 24 C 6.365126 8.535546 4.248332 3.508818 7.347703 25 C 5.532562 7.729290 2.867773 4.830918 6.648221 26 C 4.016757 4.363155 4.421263 11.334533 4.646424 27 C 4.388659 4.473574 5.177135 11.499837 4.768885 28 C 5.472379 5.046932 6.526385 12.812884 5.613625 29 C 6.164073 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661432 1.081913 33 H 3.230183 2.148998 6.156228 12.280286 3.145784 34 H 3.255723 5.040984 1.904535 8.155330 4.397428 35 H 5.083014 6.122874 3.320554 10.940879 6.138149 36 H 6.901059 8.926669 3.349461 7.712912 8.201049 37 H 6.922040 9.126736 4.072057 5.633705 8.127018 38 H 8.106176 10.337674 5.833587 3.491101 9.148712 39 H 6.621121 8.679560 4.888206 3.492274 7.483299 40 H 5.116868 7.208257 2.520878 5.645223 6.209215 41 H 4.180576 4.546515 4.919689 10.691040 4.575845 42 H 7.111244 6.225430 8.275001 14.905526 7.110290 43 H 6.702888 6.075377 7.445079 14.691181 6.961545 44 H 3.259875 3.955162 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760636 9.208586 3.749923 46 H 5.635319 6.960769 2.985407 9.629143 6.663784 47 H 6.634474 7.915125 3.468624 10.540268 7.739109 48 H 6.076570 6.932348 4.175691 11.318298 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782705 4.811487 3.912241 4.669199 18 C 6.670128 4.379779 4.263668 3.667413 4.342863 19 C 10.375949 8.958930 8.918266 8.913417 9.256377 20 C 7.387267 5.359609 5.275727 4.929672 5.473851 21 C 8.380383 6.405418 6.522582 6.142142 6.763100 22 C 9.260051 7.483839 7.588117 7.339694 7.878682 23 C 9.258159 7.670879 7.619604 7.537170 7.927585 24 C 8.369490 6.824744 6.587486 6.593316 6.867891 25 C 7.391721 5.626510 5.332383 5.231775 5.558148 26 C 3.299998 2.514539 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687461 5.082116 4.350931 5.121834 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633901 31 C 3.659670 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211450 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125513 5.740500 5.870767 4.948528 5.668804 37 H 8.625925 6.561963 6.816668 6.309085 7.040211 38 H 10.099613 8.346819 8.550953 8.270921 8.856914 39 H 8.616855 7.279910 6.927670 7.069044 7.210606 40 H 6.838869 5.136542 4.613823 4.607243 4.787285 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995468 5.073767 4.697688 5.095533 5.347045 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783240 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942237 3.762460 2.451106 2.423843 25 C 4.158133 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748974 10.280311 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845204 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718922 9.087942 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769545 7.948971 7.063362 8.907681 7.160214 33 H 5.721092 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914193 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132743 5.001086 9.872148 6.121533 45 H 2.554507 3.921224 3.532263 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393034 9.430387 5.579094 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069748 9.021351 7.911985 6.702078 27 C 8.692669 9.599126 9.350889 8.127895 7.044135 28 C 10.075423 10.981999 10.709319 9.464473 8.405340 29 C 10.838693 11.844920 11.698456 10.508243 9.367753 30 C 10.322948 11.429222 11.445691 10.350149 9.120512 31 C 8.969666 10.099872 10.177892 9.134803 7.873271 32 H 7.943716 8.392723 8.114955 7.343079 6.834486 33 H 9.099042 10.063889 10.120577 9.215974 8.157988 34 H 5.100225 5.994689 5.839511 4.721680 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287172 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655639 7.380576 6.398146 42 H 11.915963 12.911129 12.735730 11.524930 10.406452 43 H 11.054721 12.213197 12.312602 11.262889 10.000608 44 H 7.088347 8.245436 8.554778 7.776744 6.540911 45 H 5.419367 6.517937 6.812134 6.091213 4.901696 46 H 6.433014 7.420053 7.299389 6.144396 4.914526 47 H 6.774092 7.930521 8.086623 7.124344 5.812847 48 H 7.825883 8.928166 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192344 33 H 3.149597 3.674748 4.083371 4.072521 3.594068 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335286 9.139551 10.509371 11.159048 10.518841 38 H 10.049173 10.624132 12.009228 12.842783 12.380977 39 H 8.133355 8.164127 9.446259 10.582471 10.566459 40 H 5.880846 6.106273 7.444991 8.456443 8.301216 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742136 3.991988 4.930632 4.986985 4.051901 45 H 3.459988 4.486505 5.711441 6.135508 5.431715 46 H 3.321367 3.651393 4.732269 5.437753 5.220770 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028790 4.975168 0.000000 35 H 2.829672 7.117555 4.765312 3.473882 0.000000 36 H 7.851140 8.754383 8.538559 5.212289 5.205248 37 H 9.142100 8.406938 9.278340 5.630280 6.814946 38 H 11.035544 9.153114 10.906475 7.019327 8.938877 39 H 9.428661 7.389109 9.489459 5.009790 8.078519 40 H 7.113424 6.462165 7.567540 2.739443 5.624335 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060681 43 H 2.135774 7.981620 4.095744 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104643 4.599780 3.785859 2.555355 3.025016 46 H 4.245933 7.406779 6.246592 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314883 5.415149 42 H 11.087599 12.242169 13.914302 11.557619 9.474976 43 H 9.723907 11.167445 13.133737 11.531396 9.223021 44 H 6.023358 7.103437 9.054737 8.290150 6.096484 45 H 4.826318 5.526125 7.338602 6.660510 4.587280 46 H 5.802898 6.868023 8.444693 6.372238 4.036921 47 H 5.371065 6.958164 8.858623 7.544346 5.157858 48 H 6.700407 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478259 5.986990 4.530111 0.000000 45 H 4.562537 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392861 6.056017 4.762065 4.404353 47 H 4.891467 6.869916 5.981673 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506566724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000035 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 0.000000593 0.000000428 2 9 0.000000409 0.000001059 0.000000713 3 9 -0.000000367 0.000000415 -0.000000097 4 8 -0.000000023 -0.000000152 -0.000000138 5 7 0.000000407 -0.000000262 0.000000669 6 7 0.000000787 -0.000000583 0.000000143 7 7 0.000001165 -0.000000534 0.000000584 8 7 -0.000000024 0.000000005 -0.000000233 9 7 -0.000000508 -0.000002072 -0.000001226 10 6 0.000000853 -0.000000577 0.000000186 11 6 0.000000950 -0.000000176 0.000000481 12 6 0.000000613 0.000000202 0.000000241 13 6 0.000000103 0.000000371 0.000000306 14 6 -0.000000136 0.000000545 0.000000147 15 6 -0.000000687 0.000000903 -0.000000014 16 6 -0.000000374 0.000000421 0.000000129 17 6 -0.000000202 0.000000304 -0.000000016 18 6 -0.000000200 -0.000000052 -0.000000098 19 6 -0.000000344 -0.000001755 -0.000000931 20 6 -0.000000164 -0.000000499 -0.000000453 21 6 -0.000000104 -0.000000731 -0.000000266 22 6 -0.000000193 -0.000001091 -0.000000559 23 6 -0.000000254 -0.000001402 -0.000000727 24 6 -0.000000498 -0.000001121 -0.000000803 25 6 -0.000000352 -0.000000723 -0.000000616 26 6 -0.000000041 0.000000590 0.000000163 27 6 -0.000000121 0.000000346 0.000000049 28 6 -0.000000275 0.000000666 0.000000037 29 6 0.000000014 0.000000953 0.000000330 30 6 0.000000122 0.000001107 0.000000650 31 6 -0.000000014 0.000000975 0.000000439 32 1 0.000000942 -0.000001115 0.000000190 33 1 0.000000867 0.000000292 0.000000638 34 1 -0.000000175 -0.000000080 -0.000000108 35 1 -0.000000014 0.000001030 0.000000338 36 1 -0.000000039 0.000000197 0.000000061 37 1 0.000000088 -0.000000567 -0.000000144 38 1 -0.000000051 -0.000001257 -0.000000518 39 1 -0.000000592 -0.000001342 -0.000000971 40 1 -0.000000471 -0.000000642 -0.000000569 41 1 -0.000000331 0.000000122 -0.000000117 42 1 -0.000000091 0.000001119 0.000000403 43 1 0.000000228 0.000001429 0.000000745 44 1 0.000000553 0.000000481 0.000000598 45 1 0.000000459 0.000000021 0.000000317 46 1 -0.000000708 0.000000562 -0.000000260 47 1 -0.000000719 0.000001031 -0.000000081 48 1 -0.000000631 0.000000994 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000048 Search for a local minimum. Step number 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 22 59 DE= -1.09D-11 DEPred=-2.24D-11 R= 4.88D-01 Trust test= 4.88D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00318 0.00420 0.00546 Eigenvalues --- 0.00797 0.00963 0.01150 0.01455 0.01636 Eigenvalues --- 0.01810 0.01919 0.02048 0.02080 0.02085 Eigenvalues --- 0.02139 0.02153 0.02176 0.02190 0.02193 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02269 0.02287 0.02300 0.02419 Eigenvalues --- 0.02497 0.02531 0.03275 0.04668 0.04694 Eigenvalues --- 0.04902 0.05195 0.05512 0.05567 0.05588 Eigenvalues --- 0.05853 0.06038 0.06734 0.06935 0.07437 Eigenvalues --- 0.07588 0.08587 0.08619 0.09784 0.12769 Eigenvalues --- 0.15238 0.15681 0.15778 0.15889 0.15963 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16030 0.16108 0.16247 0.16783 0.18366 Eigenvalues --- 0.18973 0.19358 0.20963 0.22029 0.22088 Eigenvalues --- 0.22334 0.23025 0.23261 0.23447 0.23974 Eigenvalues --- 0.24203 0.24655 0.24741 0.24978 0.25040 Eigenvalues --- 0.25111 0.25290 0.25820 0.26059 0.26958 Eigenvalues --- 0.27817 0.29530 0.29989 0.31052 0.31668 Eigenvalues --- 0.33019 0.34087 0.34456 0.34512 0.34582 Eigenvalues --- 0.34701 0.34750 0.34837 0.35342 0.35421 Eigenvalues --- 0.35426 0.35474 0.35495 0.35517 0.35605 Eigenvalues --- 0.35870 0.35950 0.36010 0.36644 0.37086 Eigenvalues --- 0.40303 0.40507 0.41321 0.42314 0.42455 Eigenvalues --- 0.43028 0.44346 0.45515 0.45965 0.46727 Eigenvalues --- 0.46932 0.46993 0.47636 0.47881 0.48111 Eigenvalues --- 0.48362 0.49030 0.49627 0.51337 0.52211 Eigenvalues --- 0.52719 0.54268 0.54542 0.56641 0.59724 Eigenvalues --- 0.63963 0.68312 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.98645583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76909175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.536570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358644 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932242 5.938797 7 7 0 2.689385 12.625396 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211904 11.969810 10 6 0 3.042735 11.808907 5.576661 11 6 0 1.465911 12.211267 4.272126 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193705 4.184744 14 6 0 -1.353015 8.343197 4.379386 15 6 0 -1.366644 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864780 7.031655 7.769283 19 6 0 2.980463 4.691934 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115467 6.359767 10.059214 22 6 0 0.815417 5.786043 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268617 5.359712 9.011274 25 6 0 1.327929 5.932804 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185950 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868672 0.796918 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864031 6.076400 33 1 0 0.809929 12.608162 3.509846 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733970 7.070127 8.957615 37 1 0 -1.029363 6.766312 10.479660 38 1 0 0.623654 5.733422 11.974784 39 1 0 3.196940 4.969070 8.608392 40 1 0 1.518732 5.986906 7.104749 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481687 0.370864 44 1 0 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6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743876 6.049293 21 C 4.695144 8.722186 10.823925 6.068082 7.047845 22 C 6.069150 9.946569 11.619025 6.954026 7.956448 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891612 5.598224 7.132982 25 C 4.977819 7.982347 8.955244 4.460288 6.109897 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911412 6.799208 4.784351 3.123217 33 H 6.770920 3.402654 5.061311 4.301720 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242178 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447638 7.245060 10.599162 6.036193 6.844089 37 H 4.418988 8.735094 11.356072 6.572402 7.302823 38 H 6.765738 10.809881 12.668636 7.976324 8.807550 39 H 7.118187 9.739647 9.728003 5.785073 7.457310 40 H 4.922088 7.360923 7.943727 3.609365 5.608125 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111409 43 H 7.364791 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204252 4.648603 5.471175 2.622919 5.177452 47 H 3.462095 4.386234 6.569878 3.940319 5.954644 48 H 4.608883 3.467643 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177849 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470369 13 C 3.293314 4.409498 2.965170 10.001244 4.286446 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983159 17 C 6.031011 8.037043 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549687 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549696 8.800998 3.730703 4.829858 7.730501 22 C 7.272760 9.523528 4.875032 3.508366 8.346551 23 C 7.192200 9.404035 5.085669 2.591194 8.173173 24 C 6.365081 8.535494 4.248329 3.508818 7.347648 25 C 5.532516 7.729240 2.867769 4.830918 6.648168 26 C 4.016765 4.363157 4.421262 11.334530 4.646430 27 C 4.388670 4.473571 5.177134 11.499833 4.768892 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164085 5.500207 7.201682 13.904156 6.285851 30 C 5.905943 5.406418 6.683359 13.777530 6.192904 31 C 4.901073 4.857247 5.358595 12.559021 5.422571 32 H 2.100242 2.150325 6.358950 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040969 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926675 3.349461 7.712916 8.201049 37 H 6.922081 9.126784 4.072063 5.633705 8.127062 38 H 8.106203 10.337704 5.833591 3.491102 9.148740 39 H 6.621054 8.679480 4.888202 3.492274 7.483218 40 H 5.116794 7.208178 2.520872 5.645223 6.209133 41 H 4.180586 4.546507 4.919688 10.691036 4.575849 42 H 7.111258 6.225439 8.275000 14.905523 7.110305 43 H 6.702899 6.075390 7.445078 14.691178 6.961558 44 H 3.259874 3.955164 4.079745 10.964753 4.116327 45 H 2.521518 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634472 7.915122 3.468626 10.540272 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207149 4.782714 4.811489 3.912241 4.669195 18 C 6.670128 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958927 8.918264 8.913417 9.256382 20 C 7.387261 5.359611 5.275727 4.929672 5.473853 21 C 8.380405 6.405440 6.522594 6.142146 6.763097 22 C 9.260065 7.483857 7.588126 7.339697 7.878681 23 C 9.258145 7.670878 7.619603 7.537171 7.927589 24 C 8.369448 6.824724 6.587473 6.593314 6.867900 25 C 7.391680 5.626488 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661234 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399742 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625972 6.562004 6.816691 6.309093 7.040205 38 H 10.099644 8.346847 8.550968 8.270926 8.856911 39 H 8.616791 7.279876 6.927649 7.069039 7.210618 40 H 6.838801 5.136501 4.613794 4.607237 4.787301 41 H 4.020800 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732749 4.175979 46 H 6.069883 4.220413 2.783238 2.168476 1.092512 47 H 6.834532 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511037 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528002 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907647 7.160196 33 H 5.721095 7.615814 7.214214 11.288826 8.079673 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162681 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779968 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376303 5.132757 5.001095 9.872149 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182292 8.565370 5.077943 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703659 5.399135 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702064 27 C 8.692680 9.599134 9.350888 8.127882 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844928 11.698455 10.508231 9.367740 30 C 10.322959 11.429230 11.445690 10.350137 9.120500 31 C 8.969678 10.099881 10.177891 9.134791 7.873258 32 H 7.943729 8.392728 8.114925 7.343016 6.834427 33 H 9.099066 10.063906 10.120567 9.215937 8.157953 34 H 5.100234 5.994696 5.839509 4.721667 3.527322 35 H 6.800816 8.069980 8.397360 7.540806 6.166299 36 H 2.928256 4.248903 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380562 6.398132 42 H 11.915973 12.911137 12.735728 11.524918 10.406440 43 H 11.054732 12.213205 12.312600 11.262877 10.000596 44 H 7.088373 8.245457 8.554780 7.776729 6.540895 45 H 5.419392 6.517957 6.812136 6.091196 4.901676 46 H 6.433012 7.420053 7.299396 6.144408 4.914539 47 H 6.774082 7.930514 8.086626 7.124357 5.812861 48 H 7.825882 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415535 7.178358 7.192359 33 H 3.149589 3.674732 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335307 9.139572 10.509391 11.159068 10.518863 38 H 10.049188 10.624146 12.009242 12.842797 12.380992 39 H 8.133333 8.164104 9.446237 10.582450 10.566438 40 H 5.880820 6.106247 7.444967 8.456420 8.301193 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732263 5.437746 5.220764 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923649 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765316 3.473883 0.000000 36 H 7.851142 8.754378 8.538573 5.212290 5.205247 37 H 9.142122 8.406979 9.278389 5.630299 6.814955 38 H 11.035559 9.153139 10.906508 7.019339 8.938882 39 H 9.428640 7.389016 9.489400 5.009769 8.078512 40 H 7.113400 6.462076 7.567480 2.739410 5.624328 41 H 3.368912 5.261421 4.239382 3.170841 4.520488 42 H 3.389608 7.958012 4.839476 6.929729 6.060680 43 H 2.135774 7.981636 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675758 3.642079 2.556319 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406776 6.246580 2.638702 3.062198 47 H 4.424134 8.587780 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305343 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314859 5.415121 42 H 11.087599 12.242189 13.914316 11.557598 9.474954 43 H 9.723908 11.167466 13.133752 11.531375 9.223000 44 H 6.023373 7.103482 9.054768 8.290121 6.096449 45 H 4.826325 5.526170 7.338633 6.660480 4.587240 46 H 5.802895 6.868018 8.444690 6.372255 4.036943 47 H 5.371057 6.958146 8.858610 7.544366 5.157885 48 H 6.700403 8.105630 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392854 6.056011 4.762065 4.404353 47 H 4.891466 6.869914 5.981670 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508868784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000019 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 870. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 870. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3143 1517. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000043 0.000000682 0.000000235 2 9 0.000000300 0.000001118 0.000000684 3 9 -0.000000395 0.000000441 -0.000000080 4 8 -0.000000158 -0.000000003 -0.000000164 5 7 0.000000725 -0.000000007 0.000000263 6 7 0.000000806 -0.000000629 0.000000361 7 7 0.000000805 -0.000000487 0.000000375 8 7 -0.000000247 0.000000023 -0.000000041 9 7 -0.000000431 -0.000002111 -0.000001142 10 6 0.000000895 -0.000000850 0.000000343 11 6 0.000000880 -0.000000003 0.000000532 12 6 0.000000476 0.000000085 0.000000379 13 6 0.000000062 0.000000398 0.000000145 14 6 -0.000000147 0.000000618 0.000000168 15 6 -0.000000589 0.000000817 -0.000000056 16 6 -0.000000128 0.000000460 0.000000031 17 6 0.000000033 0.000000222 0.000000018 18 6 -0.000000107 -0.000000153 -0.000000034 19 6 -0.000000374 -0.000001772 -0.000000975 20 6 -0.000000233 -0.000000500 -0.000000342 21 6 -0.000000042 -0.000000692 -0.000000425 22 6 -0.000000100 -0.000001103 -0.000000566 23 6 -0.000000400 -0.000001305 -0.000000775 24 6 -0.000000499 -0.000001162 -0.000000820 25 6 -0.000000423 -0.000000780 -0.000000523 26 6 0.000000020 0.000000552 0.000000235 27 6 -0.000000169 0.000000400 0.000000016 28 6 -0.000000233 0.000000592 0.000000143 29 6 -0.000000051 0.000000974 0.000000353 30 6 0.000000133 0.000001138 0.000000524 31 6 0.000000164 0.000000926 0.000000472 32 1 0.000001001 -0.000001098 0.000000206 33 1 0.000000929 0.000000195 0.000000735 34 1 -0.000000189 -0.000000154 -0.000000098 35 1 -0.000000024 0.000000934 0.000000360 36 1 0.000000008 0.000000190 0.000000101 37 1 0.000000078 -0.000000509 -0.000000160 38 1 -0.000000017 -0.000001241 -0.000000536 39 1 -0.000000619 -0.000001356 -0.000000947 40 1 -0.000000512 -0.000000626 -0.000000601 41 1 -0.000000306 0.000000116 -0.000000159 42 1 -0.000000094 0.000001120 0.000000405 43 1 0.000000228 0.000001431 0.000000746 44 1 0.000000628 0.000000461 0.000000578 45 1 0.000000506 0.000000052 0.000000386 46 1 -0.000000758 0.000000555 -0.000000277 47 1 -0.000000753 0.000001026 -0.000000073 48 1 -0.000000635 0.000001013 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000034 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 22 60 DE= -8.64D-12 DEPred=-9.54D-12 R= 9.06D-01 Trust test= 9.06D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00292 0.00318 0.00433 0.00491 Eigenvalues --- 0.00806 0.00969 0.01157 0.01451 0.01635 Eigenvalues --- 0.01809 0.01920 0.02050 0.02080 0.02086 Eigenvalues --- 0.02139 0.02153 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02262 0.02269 0.02285 0.02301 0.02421 Eigenvalues --- 0.02497 0.02534 0.03276 0.04673 0.04693 Eigenvalues --- 0.04939 0.05181 0.05513 0.05567 0.05592 Eigenvalues --- 0.05873 0.06042 0.06737 0.06928 0.07438 Eigenvalues --- 0.07667 0.08594 0.08619 0.09792 0.12768 Eigenvalues --- 0.15224 0.15670 0.15791 0.15894 0.15962 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16028 0.16111 0.16232 0.16785 0.18462 Eigenvalues --- 0.18998 0.19332 0.20892 0.22045 0.22197 Eigenvalues --- 0.22378 0.23037 0.23271 0.23474 0.23968 Eigenvalues --- 0.24197 0.24643 0.24739 0.24986 0.25038 Eigenvalues --- 0.25110 0.25282 0.25818 0.26132 0.26924 Eigenvalues --- 0.27814 0.29529 0.29969 0.31048 0.31678 Eigenvalues --- 0.33073 0.34043 0.34457 0.34511 0.34580 Eigenvalues --- 0.34736 0.34742 0.34838 0.35343 0.35421 Eigenvalues --- 0.35425 0.35473 0.35496 0.35515 0.35619 Eigenvalues --- 0.35872 0.35949 0.35992 0.36639 0.37125 Eigenvalues --- 0.40346 0.40506 0.41316 0.42343 0.42455 Eigenvalues --- 0.43028 0.44363 0.45514 0.46054 0.46741 Eigenvalues --- 0.46947 0.47013 0.47633 0.47865 0.48110 Eigenvalues --- 0.48376 0.49063 0.49594 0.51410 0.52196 Eigenvalues --- 0.52739 0.54315 0.54566 0.56638 0.59716 Eigenvalues --- 0.63941 0.68331 1.26668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.09070090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75239865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.355859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993770 10.815511 2.800092 3 9 0 2.388013 9.358656 -0.035171 4 8 0 1.080973 8.426200 4.480684 5 7 0 1.111583 11.204816 5.090108 6 7 0 2.123539 10.932249 5.938788 7 7 0 2.689361 12.625419 4.551742 8 7 0 -0.489881 7.380822 6.490544 9 7 0 3.765739 4.211887 11.969810 10 6 0 3.042725 11.808924 5.576654 11 6 0 1.465889 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379384 15 6 0 -1.366633 7.119358 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183980 7.277413 8.050792 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980457 4.691921 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115449 6.359803 10.059218 22 6 0 0.815433 5.786075 10.908558 23 6 0 2.015121 5.281608 10.386990 24 6 0 2.268596 5.359666 9.011268 25 6 0 1.327911 5.932761 8.170684 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000725 11.864052 6.076386 33 1 0 0.809899 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977883 4.142841 36 1 0 -2.733964 7.070134 8.957617 37 1 0 -1.029328 6.766382 10.479667 38 1 0 0.623685 5.733485 11.974793 39 1 0 3.196904 4.968991 8.608382 40 1 0 1.518699 5.986836 7.104739 41 1 0 1.958578 8.674418 2.424219 42 1 0 0.461080 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109813 6.149150 46 1 0 -0.486049 6.498848 3.638394 47 1 0 -2.261365 6.517977 3.635952 48 1 0 -1.366063 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792784 0.000000 5 N 5.441703 3.878007 5.595182 2.844826 0.000000 6 N 5.932555 5.178540 6.183392 3.081119 1.348558 7 N 7.627046 5.317495 5.639355 4.497266 2.190282 8 N 2.553689 5.261007 7.401288 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162475 10 C 7.212735 5.836303 6.158331 4.061089 2.081102 11 C 6.590336 4.010526 5.247919 3.810315 1.344467 12 C 4.083889 3.009822 5.825651 2.419678 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712528 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334363 9.519322 4.972455 5.920378 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183046 11.567439 12.235307 7.969158 9.163729 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722174 10.823915 6.068070 7.047823 22 C 6.069151 9.946560 11.619017 6.954016 7.956432 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301221 9.891625 5.598239 7.133019 25 C 4.977817 7.982359 8.955257 4.460305 6.109935 26 C 5.261050 2.372395 3.624049 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000489 6.911404 6.799190 4.784354 3.123217 33 H 6.770903 3.402643 5.061333 4.301734 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844082 37 H 4.418990 8.735071 11.356053 6.572379 7.302776 38 H 6.765740 10.809865 12.668621 7.976309 8.807519 39 H 7.118184 9.739667 9.728026 5.785098 7.457367 40 H 4.922084 7.360945 7.943752 3.609400 5.608190 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364788 2.554701 4.507724 5.765582 5.433814 44 H 4.146266 2.310781 6.150721 3.359431 2.072050 45 H 3.494613 3.840859 6.765598 2.718807 2.043684 46 H 4.204258 4.648607 5.471181 2.622918 5.177454 47 H 3.462106 4.386236 6.569879 3.940318 5.954645 48 H 4.608889 3.467648 4.877597 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432133 0.000000 9 N 9.177870 11.268267 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955408 0.000000 11 C 2.201402 1.321580 5.663897 11.337277 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293311 4.409502 2.965171 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734253 6.925862 3.169077 10.357252 6.777162 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031012 8.037038 2.305437 7.755985 7.346727 18 C 5.243604 7.367134 1.377548 6.858367 6.549694 19 C 8.245467 10.393333 6.482126 1.162500 9.107811 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549677 8.800977 3.730699 4.829858 7.730483 22 C 7.272747 9.523515 4.875029 3.508366 8.346540 23 C 7.192217 9.404056 5.085669 2.591194 8.173197 24 C 6.365128 8.535548 4.248332 3.508818 7.347706 25 C 5.532563 7.729292 2.867773 4.830918 6.648223 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904159 6.285837 30 C 5.905932 5.406408 6.683360 13.777533 6.192891 31 C 4.901065 4.857240 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661433 1.081913 33 H 3.230183 2.148998 6.156229 12.280286 3.145784 34 H 3.255723 5.040984 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940879 6.138149 36 H 6.901058 8.926667 3.349461 7.712913 8.201047 37 H 6.922037 9.126733 4.072057 5.633705 8.127015 38 H 8.106174 10.337672 5.833587 3.491101 9.148710 39 H 6.621124 8.679563 4.888206 3.492273 7.483303 40 H 5.116872 7.208261 2.520878 5.645223 6.209219 41 H 4.180575 4.546516 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905526 7.110290 43 H 6.702888 6.075377 7.445078 14.691181 6.961545 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208587 3.749924 46 H 5.635318 6.960769 2.985406 9.629142 6.663783 47 H 6.634473 7.915125 3.468624 10.540266 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207141 4.782704 4.811486 3.912241 4.669199 18 C 6.670128 4.379778 4.263667 3.667412 4.342863 19 C 10.375949 8.958930 8.918266 8.913416 9.256376 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380381 6.405417 6.522581 6.142142 6.763100 22 C 9.260049 7.483839 7.588116 7.339694 7.878682 23 C 9.258159 7.670880 7.619604 7.537170 7.927584 24 C 8.369492 6.824745 6.587486 6.593316 6.867889 25 C 7.391723 5.626511 5.332384 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121834 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627907 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399756 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125512 5.740499 5.870766 4.948528 5.668805 37 H 8.625922 6.561962 6.816667 6.309085 7.040211 38 H 10.099611 8.346818 8.550952 8.270921 8.856914 39 H 8.616859 7.279912 6.927671 7.069044 7.210604 40 H 6.838872 5.136544 4.613824 4.607243 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069893 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479464 7.760305 32 H 6.769544 7.948970 7.063362 8.907682 7.160214 33 H 5.721092 7.615801 7.214210 11.288841 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862875 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866041 44 H 3.376297 5.132743 5.001086 9.872149 6.121533 45 H 2.554506 3.921222 3.532263 8.118611 4.475735 46 H 2.763839 4.791492 4.182291 8.565362 5.077940 47 H 2.689289 4.480351 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911985 6.702078 27 C 8.692669 9.599125 9.350889 8.127895 7.044135 28 C 10.075422 10.981998 10.709319 9.464473 8.405340 29 C 10.838693 11.844919 11.698456 10.508244 9.367753 30 C 10.322947 11.429221 11.445691 10.350150 9.120512 31 C 8.969666 10.099872 10.177892 9.134803 7.873271 32 H 7.943714 8.392721 8.114955 7.343081 6.834488 33 H 9.099041 10.063888 10.120578 9.215976 8.157990 34 H 5.100224 5.994688 5.839510 4.721680 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928262 4.248905 5.272166 5.287172 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035115 8.655639 7.380576 6.398147 42 H 11.915962 12.911128 12.735730 11.524930 10.406452 43 H 11.054720 12.213196 12.312601 11.262889 10.000608 44 H 7.088346 8.245436 8.554779 7.776746 6.540913 45 H 5.419366 6.517936 6.812134 6.091215 4.901698 46 H 6.433014 7.420053 7.299389 6.144394 4.914525 47 H 6.774092 7.930521 8.086622 7.124342 5.812845 48 H 7.825883 8.928165 8.927560 7.815997 6.534530 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178341 7.192344 33 H 3.149599 3.674750 4.083373 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335284 9.139550 10.509370 11.159047 10.518840 38 H 10.049172 10.624131 12.009227 12.842782 12.380976 39 H 8.133355 8.164128 9.446260 10.582472 10.566459 40 H 5.880847 6.106274 7.444992 8.456444 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986985 4.051900 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437753 5.220769 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028790 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851139 8.754381 8.538557 5.212288 5.205248 37 H 9.142099 8.406935 9.278337 5.630279 6.814946 38 H 11.035544 9.153112 10.906474 7.019326 8.938877 39 H 9.428661 7.389114 9.489462 5.009791 8.078519 40 H 7.113424 6.462169 7.567544 2.739445 5.624335 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406779 6.246592 2.638697 3.062198 47 H 4.424135 8.587783 6.821958 3.869894 2.512084 48 H 3.062224 7.870173 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801047 10.081889 7.314883 5.415151 42 H 11.087599 12.242168 13.914301 11.557619 9.474977 43 H 9.723906 11.167444 13.133736 11.531396 9.223022 44 H 6.023357 7.103435 9.054736 8.290152 6.096486 45 H 4.826316 5.526124 7.338601 6.660513 4.587283 46 H 5.802898 6.868024 8.444693 6.372236 4.036920 47 H 5.371066 6.958165 8.858623 7.544344 5.157856 48 H 6.700408 8.105634 9.917238 8.081455 5.697077 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392861 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981673 4.903236 4.822851 48 H 3.550728 5.128713 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506822511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000019 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3457 3382. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000121 0.000000608 0.000000369 2 9 0.000000391 0.000001071 0.000000701 3 9 -0.000000367 0.000000415 -0.000000093 4 8 -0.000000058 -0.000000111 -0.000000122 5 7 0.000000512 -0.000000190 0.000000586 6 7 0.000000743 -0.000000554 0.000000140 7 7 0.000001114 -0.000000458 0.000000475 8 7 -0.000000041 0.000000011 -0.000000184 9 7 -0.000000424 -0.000002119 -0.000001147 10 6 0.000000862 -0.000000699 0.000000293 11 6 0.000000904 -0.000000213 0.000000516 12 6 0.000000584 0.000000196 0.000000285 13 6 0.000000089 0.000000369 0.000000273 14 6 -0.000000138 0.000000578 0.000000146 15 6 -0.000000663 0.000000879 -0.000000031 16 6 -0.000000373 0.000000441 0.000000113 17 6 -0.000000149 0.000000276 -0.000000006 18 6 -0.000000195 -0.000000062 -0.000000106 19 6 -0.000000627 -0.000001590 -0.000001189 20 6 -0.000000186 -0.000000495 -0.000000458 21 6 -0.000000071 -0.000000753 -0.000000213 22 6 -0.000000026 -0.000001171 -0.000000604 23 6 -0.000000193 -0.000001430 -0.000000671 24 6 -0.000000502 -0.000001142 -0.000000618 25 6 -0.000000305 -0.000000759 -0.000000587 26 6 -0.000000025 0.000000572 0.000000187 27 6 -0.000000144 0.000000360 0.000000052 28 6 -0.000000262 0.000000651 0.000000053 29 6 -0.000000006 0.000000954 0.000000336 30 6 0.000000115 0.000001119 0.000000625 31 6 0.000000027 0.000000966 0.000000451 32 1 0.000000966 -0.000001102 0.000000191 33 1 0.000000890 0.000000270 0.000000659 34 1 -0.000000165 -0.000000095 -0.000000128 35 1 -0.000000017 0.000001002 0.000000347 36 1 -0.000000040 0.000000197 0.000000073 37 1 0.000000056 -0.000000565 -0.000000155 38 1 -0.000000072 -0.000001259 -0.000000562 39 1 -0.000000623 -0.000001304 -0.000000977 40 1 -0.000000478 -0.000000613 -0.000000589 41 1 -0.000000321 0.000000116 -0.000000128 42 1 -0.000000093 0.000001121 0.000000401 43 1 0.000000233 0.000001430 0.000000744 44 1 0.000000571 0.000000474 0.000000608 45 1 0.000000469 0.000000023 0.000000315 46 1 -0.000000721 0.000000559 -0.000000263 47 1 -0.000000728 0.000001029 -0.000000077 48 1 -0.000000634 0.000000998 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000054 Search for a local minimum. Step number 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 22 61 DE= 4.27D-11 DEPred=-9.36D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00172 0.00287 0.00323 0.00416 0.00587 Eigenvalues --- 0.00795 0.00958 0.01141 0.01460 0.01637 Eigenvalues --- 0.01810 0.01919 0.02047 0.02080 0.02084 Eigenvalues --- 0.02139 0.02152 0.02175 0.02190 0.02193 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02269 0.02292 0.02301 0.02419 Eigenvalues --- 0.02497 0.02530 0.03276 0.04670 0.04696 Eigenvalues --- 0.04886 0.05195 0.05513 0.05567 0.05587 Eigenvalues --- 0.05840 0.06040 0.06738 0.06932 0.07437 Eigenvalues --- 0.07553 0.08582 0.08620 0.09780 0.12773 Eigenvalues --- 0.15260 0.15673 0.15738 0.15886 0.15963 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16021 Eigenvalues --- 0.16031 0.16111 0.16261 0.16781 0.18281 Eigenvalues --- 0.18980 0.19374 0.21064 0.21971 0.22066 Eigenvalues --- 0.22320 0.23032 0.23259 0.23456 0.23976 Eigenvalues --- 0.24183 0.24647 0.24739 0.24981 0.25040 Eigenvalues --- 0.25108 0.25281 0.25822 0.26056 0.26943 Eigenvalues --- 0.27826 0.29538 0.29987 0.31069 0.31673 Eigenvalues --- 0.33033 0.34076 0.34456 0.34510 0.34583 Eigenvalues --- 0.34695 0.34751 0.34836 0.35343 0.35410 Eigenvalues --- 0.35422 0.35473 0.35496 0.35515 0.35611 Eigenvalues --- 0.35862 0.35951 0.36004 0.36645 0.37128 Eigenvalues --- 0.40299 0.40510 0.41288 0.42218 0.42458 Eigenvalues --- 0.43030 0.44334 0.45506 0.46054 0.46739 Eigenvalues --- 0.46942 0.47001 0.47641 0.47871 0.48107 Eigenvalues --- 0.48373 0.49030 0.49591 0.51272 0.52181 Eigenvalues --- 0.52697 0.54278 0.54552 0.56642 0.59719 Eigenvalues --- 0.64074 0.68304 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.38891584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72444718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00001 -0.00001 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11314 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28128 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00001 -0.00001 -1.55961 D15 2.57805 0.00000 0.00000 -0.00001 -0.00001 2.57803 D16 0.53801 -0.00000 0.00000 -0.00001 -0.00001 0.53799 D17 1.54226 -0.00000 0.00000 -0.00002 -0.00002 1.54224 D18 -0.60328 -0.00000 0.00000 -0.00002 -0.00002 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00002 -0.00002 -2.64334 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92864 -0.00000 0.00000 -0.00001 -0.00001 0.92863 D31 3.04468 0.00000 0.00000 -0.00001 -0.00001 3.04467 D32 -1.12490 -0.00000 0.00000 -0.00001 -0.00001 -1.12491 D33 3.05679 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00325 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00001 -0.00001 -1.13812 D37 0.97793 0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01167 D49 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00746 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77086 0.00000 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0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.092522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976954 6.695881 2 9 0 -1.993769 10.815519 2.800094 3 9 0 2.387999 9.358637 -0.035179 4 8 0 1.080970 8.426202 4.480683 5 7 0 1.111594 11.204812 5.090105 6 7 0 2.123540 10.932247 5.938798 7 7 0 2.689390 12.625393 4.551733 8 7 0 -0.489882 7.380832 6.490548 9 7 0 3.765746 4.211901 11.969811 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465917 12.211263 4.272118 12 6 0 -0.110280 10.434046 5.116550 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476256 7.894448 5.808795 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115476 6.359749 10.059213 22 6 0 0.815408 5.786024 10.908552 23 6 0 2.015124 5.281616 10.386991 24 6 0 2.268625 5.359728 9.011277 25 6 0 1.327937 5.932820 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185948 9.288716 1.978975 28 6 0 1.300795 9.718912 0.666414 29 6 0 0.337342 10.504860 0.054681 30 6 0 -0.781147 10.868671 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864034 6.076399 33 1 0 0.809937 12.608155 3.509835 34 1 0 0.896687 7.978658 5.329823 35 1 0 -2.211443 8.977896 4.142849 36 1 0 -2.733970 7.070130 8.957617 37 1 0 -1.029378 6.766279 10.479658 38 1 0 0.623639 5.733389 11.974781 39 1 0 3.196954 4.969099 8.608397 40 1 0 1.518746 5.986937 7.104754 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461069 10.822327 -0.974533 43 1 0 -1.567677 11.481686 0.370863 44 1 0 -0.941758 11.084269 4.839886 45 1 0 -0.250782 10.109822 6.149147 46 1 0 -0.486063 6.498854 3.638394 47 1 0 -2.261379 6.517989 3.635961 48 1 0 -1.366081 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634099 4.241135 4.792783 0.000000 5 N 5.441713 3.878012 5.595187 2.844821 0.000000 6 N 5.932557 5.178544 6.183412 3.081122 1.348557 7 N 7.627057 5.317505 5.639352 4.497251 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375933 9 N 9.342717 12.683197 13.134187 9.003077 10.162464 10 C 7.212739 5.836311 6.158348 4.061084 2.081102 11 C 6.590351 4.010534 5.247907 3.810298 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519321 4.972457 5.920387 18 C 2.540604 6.347054 8.769553 4.067628 5.338472 19 C 8.183046 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630077 9.466300 4.743877 6.049297 21 C 4.695143 8.722194 10.823930 6.068089 7.047862 22 C 6.069150 9.946577 11.619030 6.954032 7.956464 23 C 6.759138 10.210599 11.197446 6.756149 7.997351 24 C 6.292589 9.301207 9.891608 5.598220 7.132974 25 C 4.977820 7.982344 8.955239 4.460283 6.109888 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911413 6.799215 4.784352 3.123217 33 H 6.770923 3.402652 5.061301 4.301713 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036194 6.844092 37 H 4.418988 8.735107 11.356082 6.572413 7.302850 38 H 6.765738 10.809891 12.668644 7.976333 8.807572 39 H 7.118188 9.739641 9.727994 5.785064 7.457293 40 H 4.922090 7.360915 7.943716 3.609351 5.608102 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146284 2.310780 6.150720 3.359431 2.072051 45 H 3.494623 3.840855 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622920 5.177452 47 H 3.462093 4.386235 6.569876 3.940320 5.954644 48 H 4.608882 3.467644 4.877595 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177854 11.268242 7.627242 0.000000 10 C 1.320834 1.357194 5.737810 9.955383 0.000000 11 C 2.201402 1.321580 5.663890 11.337261 2.085684 12 C 2.431923 3.599885 3.369583 10.035230 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286447 14 C 4.606665 5.891342 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031013 8.037046 2.305437 7.755987 7.346729 18 C 5.243600 7.367133 1.377548 6.858368 6.549689 19 C 8.245453 10.393310 6.482126 1.162500 9.107788 20 C 5.632266 7.869115 2.461146 5.389699 6.856534 21 C 6.549714 8.801017 3.730705 4.829857 7.730520 22 C 7.272777 9.523546 4.875033 3.508365 8.346569 23 C 7.192205 9.404039 5.085670 2.591193 8.173178 24 C 6.365072 8.535482 4.248329 3.508817 7.347638 25 C 5.532505 7.729228 2.867768 4.830918 6.648155 26 C 4.016768 4.363155 4.421263 11.334531 4.646432 27 C 4.388675 4.473570 5.177134 11.499835 4.768896 28 C 5.472396 5.046932 6.526384 12.812882 5.613640 29 C 6.164089 5.500206 7.201683 13.904158 6.285853 30 C 5.905945 5.406417 6.683360 13.777532 6.192905 31 C 4.901075 4.857246 5.358596 12.559023 5.422572 32 H 2.100242 2.150325 6.358951 9.661401 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255720 5.040968 1.904535 8.155329 4.397418 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901060 8.926679 3.349461 7.712917 8.201051 37 H 6.922109 9.126815 4.072067 5.633704 8.127092 38 H 8.106227 10.337731 5.833593 3.491101 9.148767 39 H 6.621035 8.679457 4.888200 3.492274 7.483195 40 H 5.116769 7.208150 2.520869 5.645222 6.209105 41 H 4.180592 4.546506 4.919687 10.691037 4.575853 42 H 7.111261 6.225438 8.275001 14.905524 7.110308 43 H 6.702900 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955166 4.079746 10.964756 4.116326 45 H 2.521515 4.186221 2.760637 9.208589 3.749921 46 H 5.635322 6.960759 2.985411 9.629150 6.663781 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932346 4.175694 11.318303 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782716 4.811490 3.912241 4.669194 18 C 6.670131 4.379786 4.263670 3.667413 4.342862 19 C 10.375935 8.958931 8.918265 8.913417 9.256381 20 C 7.387265 5.359615 5.275729 4.929672 5.473852 21 C 8.380423 6.405454 6.522602 6.142148 6.763094 22 C 9.260082 7.483869 7.588133 7.339699 7.878679 23 C 9.258149 7.670882 7.619605 7.537172 7.927588 24 C 8.369438 6.824719 6.587470 6.593313 6.867901 25 C 7.391669 5.626481 5.332364 5.231771 5.558159 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725341 3.582787 2.532741 3.619712 3.661233 28 C 4.386363 4.722951 3.806979 4.766704 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092828 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627908 33 H 1.081161 2.855710 3.586410 4.860486 5.904842 34 H 4.399740 2.662405 1.921861 2.469287 3.061165 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125527 5.740512 5.870770 4.948527 5.668798 37 H 8.626001 6.562026 6.816704 6.309098 7.040201 38 H 10.099668 8.346864 8.550978 8.270929 8.856907 39 H 8.616771 7.279865 6.927641 7.069037 7.210621 40 H 6.838776 5.136484 4.613783 4.607234 4.787306 41 H 4.020796 3.824282 2.724741 3.859920 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056873 43 H 4.995475 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809742 4.220780 45 H 3.299447 1.091384 2.176330 2.732749 4.175980 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158130 3.762431 2.485271 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511038 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538314 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760308 32 H 6.769538 7.948967 7.063353 8.907652 7.160200 33 H 5.721095 7.615819 7.214217 11.288829 8.079676 34 H 2.422264 4.169647 3.154449 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376304 5.132760 5.001097 9.872151 6.121542 45 H 2.554507 3.921235 3.532272 8.118614 4.475743 46 H 2.763839 4.791487 4.182291 8.565369 5.077942 47 H 2.689287 4.480340 4.393029 9.430390 5.579091 48 H 3.434349 5.703658 5.399135 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029681 9.069763 9.021352 7.911969 6.702060 27 C 8.692686 9.599140 9.350889 8.127878 7.044116 28 C 10.075439 10.982013 10.709318 9.464456 8.405322 29 C 10.838710 11.844934 11.698456 10.508228 9.367736 30 C 10.322966 11.429237 11.445692 10.350134 9.120496 31 C 8.969685 10.099888 10.177893 9.134788 7.873254 32 H 7.943749 8.392748 8.114930 7.343004 6.834414 33 H 9.099083 10.063921 10.120570 9.215928 8.157942 34 H 5.100241 5.994703 5.839511 4.721663 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147921 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655638 7.380558 6.398127 42 H 11.915979 12.911143 12.735730 11.524914 10.406436 43 H 11.054739 12.213212 12.312602 11.262875 10.000593 44 H 7.088385 8.245468 8.554784 7.776724 6.540888 45 H 5.419407 6.517970 6.812139 6.091190 4.901668 46 H 6.433008 7.420050 7.299395 6.144411 4.914542 47 H 6.774075 7.930508 8.086625 7.124361 5.812865 48 H 7.825881 8.928164 8.927566 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598586 6.415541 7.178362 7.192362 33 H 3.149582 3.674723 4.083345 4.072503 3.594061 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335319 9.139582 10.509401 11.159079 10.518875 38 H 10.049197 10.624155 12.009251 12.842806 12.381001 39 H 8.133325 8.164096 9.446229 10.582442 10.566431 40 H 5.880810 6.106236 7.444956 8.456410 8.301184 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437746 5.220764 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460276 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028781 4.975151 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851143 8.754380 8.538579 5.212291 5.205247 37 H 9.142134 8.407010 9.278417 5.630309 6.814960 38 H 11.035569 9.153168 10.906531 7.019348 8.938885 39 H 9.428633 7.388992 9.489381 5.009762 8.078510 40 H 7.113391 6.462047 7.567456 2.739396 5.624325 41 H 3.368912 5.261427 4.239374 3.170840 4.520487 42 H 3.389608 7.958017 4.839468 6.929728 6.060681 43 H 2.135774 7.981637 4.095745 6.552525 4.572886 44 H 2.807000 5.154147 2.675762 3.642079 2.556319 45 H 4.104640 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246575 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062220 7.870180 5.725851 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801077 10.081912 7.314850 5.415109 42 H 11.087599 12.242200 13.914325 11.557590 9.474944 43 H 9.723910 11.167478 13.133762 11.531369 9.222992 44 H 6.023375 7.103502 9.054784 8.290109 6.096434 45 H 4.826329 5.526194 7.338650 6.660468 4.587222 46 H 5.802893 6.868013 8.444685 6.372259 4.036951 47 H 5.371054 6.958136 8.858602 7.544373 5.157895 48 H 6.700401 8.105628 9.917234 8.081470 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392854 6.056011 4.762066 4.404353 47 H 4.891464 6.869913 5.981671 4.903239 4.822849 48 H 3.550728 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507886813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000033 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3138 1503. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000034 0.000000630 0.000000284 2 9 0.000000326 0.000001092 0.000000694 3 9 -0.000000392 0.000000449 -0.000000101 4 8 -0.000000113 -0.000000045 -0.000000300 5 7 0.000000515 -0.000000090 0.000000297 6 7 0.000000906 -0.000000590 0.000000370 7 7 0.000000856 -0.000000539 0.000000433 8 7 -0.000000319 0.000000060 -0.000000176 9 7 -0.000000543 -0.000002044 -0.000001249 10 6 0.000000887 -0.000000809 0.000000276 11 6 0.000000947 0.000000010 0.000000614 12 6 0.000000548 0.000000001 0.000000310 13 6 0.000000124 0.000000523 0.000000171 14 6 -0.000000127 0.000000554 0.000000193 15 6 -0.000000590 0.000000836 -0.000000020 16 6 -0.000000045 0.000000435 0.000000057 17 6 -0.000000042 0.000000286 -0.000000010 18 6 -0.000000123 -0.000000186 0.000000060 19 6 -0.000000118 -0.000001924 -0.000000743 20 6 -0.000000203 -0.000000506 -0.000000310 21 6 -0.000000085 -0.000000663 -0.000000501 22 6 -0.000000140 -0.000001075 -0.000000594 23 6 -0.000000462 -0.000001282 -0.000000751 24 6 -0.000000551 -0.000001122 -0.000000950 25 6 -0.000000437 -0.000000775 -0.000000548 26 6 0.000000007 0.000000552 0.000000217 27 6 -0.000000140 0.000000379 0.000000009 28 6 -0.000000267 0.000000587 0.000000181 29 6 -0.000000009 0.000000988 0.000000309 30 6 0.000000144 0.000001121 0.000000544 31 6 0.000000096 0.000000945 0.000000494 32 1 0.000000970 -0.000001090 0.000000186 33 1 0.000000900 0.000000229 0.000000697 34 1 -0.000000223 -0.000000174 0.000000030 35 1 -0.000000034 0.000000984 0.000000336 36 1 0.000000038 0.000000174 0.000000106 37 1 0.000000091 -0.000000499 -0.000000161 38 1 -0.000000008 -0.000001244 -0.000000501 39 1 -0.000000591 -0.000001378 -0.000000939 40 1 -0.000000522 -0.000000636 -0.000000599 41 1 -0.000000319 0.000000134 -0.000000154 42 1 -0.000000090 0.000001115 0.000000410 43 1 0.000000214 0.000001433 0.000000750 44 1 0.000000610 0.000000488 0.000000526 45 1 0.000000491 0.000000060 0.000000413 46 1 -0.000000755 0.000000571 -0.000000278 47 1 -0.000000759 0.000001016 -0.000000078 48 1 -0.000000630 0.000001018 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000619 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 0.000000053 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 22 62 DE= -6.37D-12 DEPred=-2.09D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00174 0.00299 0.00319 0.00438 0.00492 Eigenvalues --- 0.00805 0.00969 0.01153 0.01456 0.01636 Eigenvalues --- 0.01809 0.01921 0.02051 0.02080 0.02086 Eigenvalues --- 0.02139 0.02153 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02262 0.02269 0.02290 0.02303 0.02421 Eigenvalues --- 0.02497 0.02536 0.03276 0.04676 0.04694 Eigenvalues --- 0.04946 0.05172 0.05515 0.05566 0.05593 Eigenvalues --- 0.05860 0.06044 0.06741 0.06926 0.07439 Eigenvalues --- 0.07662 0.08592 0.08621 0.09791 0.12769 Eigenvalues --- 0.15198 0.15671 0.15770 0.15898 0.15963 Eigenvalues --- 0.16000 0.16001 0.16003 0.16013 0.16023 Eigenvalues --- 0.16028 0.16114 0.16238 0.16785 0.18440 Eigenvalues --- 0.19001 0.19339 0.20930 0.22046 0.22212 Eigenvalues --- 0.22401 0.23049 0.23258 0.23478 0.23968 Eigenvalues --- 0.24188 0.24643 0.24738 0.24993 0.25039 Eigenvalues --- 0.25111 0.25290 0.25819 0.26157 0.26899 Eigenvalues --- 0.27815 0.29536 0.29978 0.31052 0.31681 Eigenvalues --- 0.33060 0.34032 0.34455 0.34510 0.34577 Eigenvalues --- 0.34726 0.34735 0.34841 0.35345 0.35420 Eigenvalues --- 0.35421 0.35470 0.35495 0.35516 0.35612 Eigenvalues --- 0.35856 0.35949 0.36000 0.36655 0.37123 Eigenvalues --- 0.40355 0.40514 0.41347 0.42352 0.42452 Eigenvalues --- 0.43031 0.44359 0.45516 0.46036 0.46732 Eigenvalues --- 0.46949 0.47030 0.47629 0.47865 0.48108 Eigenvalues --- 0.48373 0.49064 0.49548 0.51488 0.52152 Eigenvalues --- 0.52734 0.54326 0.54563 0.56646 0.59705 Eigenvalues --- 0.64037 0.68321 1.26701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.82579709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73713124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.842445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932249 5.938788 7 7 0 2.689363 12.625418 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211889 11.969810 10 6 0 3.042726 11.808923 5.576653 11 6 0 1.465891 12.211281 4.272131 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050792 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786072 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268598 5.359670 9.011269 25 6 0 1.327912 5.932765 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864051 6.076386 33 1 0 0.809900 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029332 6.766376 10.479666 38 1 0 0.623682 5.733479 11.974792 39 1 0 3.196907 4.968998 8.608384 40 1 0 1.518702 5.986843 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567673 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441705 3.878007 5.595182 2.844826 0.000000 6 N 5.932557 5.178540 6.183393 3.081119 1.348558 7 N 7.627047 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162474 10 C 7.212737 5.836303 6.158332 4.061089 2.081102 11 C 6.590338 4.010526 5.247918 3.810314 1.344467 12 C 4.083891 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235307 7.969158 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133016 25 C 4.977817 7.982358 8.955256 4.460303 6.109932 26 C 5.261050 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911404 6.799191 4.784355 3.123217 33 H 6.770904 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844083 37 H 4.418990 8.735073 11.356054 6.572382 7.302781 38 H 6.765740 10.809867 12.668623 7.976310 8.807523 39 H 7.118184 9.739665 9.728024 5.785096 7.457362 40 H 4.922084 7.360943 7.943750 3.609397 5.608184 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111402 43 H 7.364789 2.554701 4.507724 5.765582 5.433813 44 H 4.146268 2.310782 6.150721 3.359431 2.072050 45 H 3.494615 3.840859 6.765598 2.718806 2.043684 46 H 4.204257 4.648608 5.471180 2.622918 5.177455 47 H 3.462104 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268266 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409502 2.965171 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037039 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245467 10.393332 6.482126 1.162500 9.107811 20 C 5.632273 7.869122 2.461146 5.389698 6.856544 21 C 6.549680 8.800980 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192217 9.404056 5.085669 2.591194 8.173197 24 C 6.365125 8.535545 4.248331 3.508818 7.347702 25 C 5.532560 7.729289 2.867772 4.830918 6.648219 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473574 5.177135 11.499836 4.768885 28 C 5.472378 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661432 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040984 1.904535 8.155329 4.397428 35 H 5.083014 6.122873 3.320554 10.940878 6.138149 36 H 6.901060 8.926669 3.349461 7.712913 8.201050 37 H 6.922042 9.126739 4.072057 5.633705 8.127021 38 H 8.106178 10.337677 5.833587 3.491101 9.148715 39 H 6.621118 8.679557 4.888205 3.492273 7.483297 40 H 5.116866 7.208254 2.520878 5.645223 6.209213 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225430 8.275001 14.905526 7.110290 43 H 6.702888 6.075376 7.445079 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760636 9.208585 3.749923 46 H 5.635319 6.960769 2.985407 9.629143 6.663784 47 H 6.634474 7.915125 3.468624 10.540268 7.739109 48 H 6.076570 6.932348 4.175691 11.318297 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782706 4.811487 3.912241 4.669199 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380384 6.405419 6.522582 6.142142 6.763100 22 C 9.260052 7.483840 7.588117 7.339694 7.878682 23 C 9.258159 7.670879 7.619604 7.537170 7.927584 24 C 8.369488 6.824743 6.587485 6.593316 6.867891 25 C 7.391720 5.626509 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082116 4.350931 5.121834 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211450 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740500 5.870767 4.948528 5.668804 37 H 8.625927 6.561965 6.816670 6.309086 7.040210 38 H 10.099615 8.346821 8.550953 8.270921 8.856914 39 H 8.616853 7.279908 6.927669 7.069043 7.210606 40 H 6.838866 5.136540 4.613821 4.607242 4.787285 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995468 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769545 7.948971 7.063363 8.907681 7.160215 33 H 5.721092 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132744 5.001086 9.872148 6.121533 45 H 2.554507 3.921224 3.532263 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127894 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508243 9.367752 30 C 10.322949 11.429222 11.445691 10.350149 9.120511 31 C 8.969667 10.099873 10.177892 9.134803 7.873270 32 H 7.943718 8.392724 8.114955 7.343077 6.834485 33 H 9.099043 10.063890 10.120577 9.215973 8.157987 34 H 5.100225 5.994689 5.839510 4.721679 3.527337 35 H 6.800812 8.069977 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655639 7.380575 6.398146 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776744 6.540910 45 H 5.419368 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299389 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124344 5.812847 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192344 33 H 3.149597 3.674749 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139552 10.509372 11.159049 10.518842 38 H 10.049174 10.624132 12.009228 12.842783 12.380977 39 H 8.133353 8.164126 9.446258 10.582470 10.566457 40 H 5.880845 6.106272 7.444990 8.456442 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742136 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028790 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851140 8.754383 8.538559 5.212289 5.205248 37 H 9.142101 8.406941 9.278342 5.630281 6.814946 38 H 11.035545 9.153117 10.906477 7.019328 8.938877 39 H 9.428660 7.389106 9.489457 5.009789 8.078518 40 H 7.113422 6.462162 7.567538 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095744 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785859 2.555355 3.025016 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314881 5.415148 42 H 11.087599 12.242170 13.914302 11.557618 9.474975 43 H 9.723907 11.167446 13.133738 11.531394 9.223020 44 H 6.023358 7.103439 9.054738 8.290148 6.096482 45 H 4.826318 5.526128 7.338603 6.660509 4.587278 46 H 5.802898 6.868023 8.444693 6.372238 4.036922 47 H 5.371065 6.958164 8.858623 7.544346 5.157859 48 H 6.700407 8.105634 9.917238 8.081456 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562537 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506734610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000032 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2847 1737. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000047 0.000000623 0.000000402 2 9 0.000000409 0.000001065 0.000000702 3 9 -0.000000357 0.000000410 -0.000000102 4 8 -0.000000072 -0.000000133 -0.000000097 5 7 0.000000684 -0.000000265 0.000000782 6 7 0.000000558 -0.000000469 -0.000000083 7 7 0.000001297 -0.000000322 0.000000440 8 7 -0.000000109 0.000000018 -0.000000167 9 7 -0.000000541 -0.000002050 -0.000001255 10 6 0.000000836 -0.000000814 0.000000411 11 6 0.000000641 -0.000000396 0.000000530 12 6 0.000000698 0.000000309 0.000000281 13 6 0.000000102 0.000000384 0.000000289 14 6 -0.000000148 0.000000569 0.000000122 15 6 -0.000000676 0.000000889 -0.000000028 16 6 -0.000000226 0.000000365 0.000000203 17 6 -0.000000161 0.000000277 0.000000016 18 6 -0.000000149 -0.000000023 -0.000000257 19 6 -0.000000205 -0.000001844 -0.000000805 20 6 -0.000000179 -0.000000501 -0.000000448 21 6 -0.000000103 -0.000000738 -0.000000258 22 6 -0.000000235 -0.000001081 -0.000000540 23 6 -0.000000328 -0.000001352 -0.000000803 24 6 -0.000000494 -0.000001108 -0.000000852 25 6 -0.000000350 -0.000000722 -0.000000619 26 6 -0.000000047 0.000000578 0.000000172 27 6 -0.000000153 0.000000355 0.000000075 28 6 -0.000000266 0.000000661 0.000000038 29 6 -0.000000011 0.000000964 0.000000330 30 6 0.000000114 0.000001110 0.000000653 31 6 0.000000029 0.000000952 0.000000441 32 1 0.000001003 -0.000001082 0.000000194 33 1 0.000000893 0.000000313 0.000000620 34 1 -0.000000165 -0.000000074 -0.000000147 35 1 -0.000000020 0.000001017 0.000000338 36 1 -0.000000047 0.000000196 0.000000070 37 1 0.000000075 -0.000000579 -0.000000148 38 1 -0.000000054 -0.000001277 -0.000000511 39 1 -0.000000576 -0.000001329 -0.000000963 40 1 -0.000000471 -0.000000623 -0.000000553 41 1 -0.000000323 0.000000118 -0.000000126 42 1 -0.000000090 0.000001119 0.000000400 43 1 0.000000234 0.000001428 0.000000743 44 1 0.000000558 0.000000455 0.000000608 45 1 0.000000456 0.000000025 0.000000275 46 1 -0.000000716 0.000000561 -0.000000261 47 1 -0.000000727 0.000001027 -0.000000079 48 1 -0.000000633 0.000000993 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000061 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 22 63 DE= -7.28D-12 DEPred=-1.84D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00173 0.00285 0.00326 0.00415 0.00604 Eigenvalues --- 0.00792 0.00958 0.01139 0.01466 0.01638 Eigenvalues --- 0.01810 0.01920 0.02047 0.02080 0.02085 Eigenvalues --- 0.02139 0.02152 0.02174 0.02190 0.02193 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02261 0.02269 0.02294 0.02306 0.02419 Eigenvalues --- 0.02497 0.02530 0.03275 0.04671 0.04698 Eigenvalues --- 0.04883 0.05196 0.05513 0.05567 0.05586 Eigenvalues --- 0.05834 0.06040 0.06742 0.06924 0.07437 Eigenvalues --- 0.07548 0.08591 0.08628 0.09779 0.12777 Eigenvalues --- 0.15268 0.15684 0.15749 0.15902 0.15966 Eigenvalues --- 0.15999 0.16001 0.16003 0.16014 0.16023 Eigenvalues --- 0.16031 0.16113 0.16266 0.16783 0.18254 Eigenvalues --- 0.18996 0.19356 0.21065 0.21945 0.22064 Eigenvalues --- 0.22317 0.23040 0.23262 0.23454 0.23976 Eigenvalues --- 0.24172 0.24614 0.24740 0.24988 0.25040 Eigenvalues --- 0.25111 0.25296 0.25824 0.26081 0.26932 Eigenvalues --- 0.27833 0.29538 0.30012 0.31070 0.31683 Eigenvalues --- 0.33010 0.34057 0.34454 0.34509 0.34579 Eigenvalues --- 0.34691 0.34758 0.34837 0.35345 0.35415 Eigenvalues --- 0.35421 0.35474 0.35493 0.35521 0.35590 Eigenvalues --- 0.35818 0.35955 0.36005 0.36691 0.37128 Eigenvalues --- 0.40297 0.40533 0.41361 0.42319 0.42457 Eigenvalues --- 0.43029 0.44339 0.45519 0.45923 0.46712 Eigenvalues --- 0.46943 0.46990 0.47652 0.47875 0.48106 Eigenvalues --- 0.48379 0.49012 0.49536 0.51330 0.52125 Eigenvalues --- 0.52771 0.54285 0.54521 0.56654 0.59740 Eigenvalues --- 0.64170 0.68300 1.26745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.36297789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72722483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.406800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976955 6.695882 2 9 0 -1.993769 10.815520 2.800093 3 9 0 2.387997 9.358635 -0.035180 4 8 0 1.080969 8.426203 4.480683 5 7 0 1.111594 11.204812 5.090105 6 7 0 2.123538 10.932248 5.938801 7 7 0 2.689395 12.625388 4.551733 8 7 0 -0.489882 7.380833 6.490548 9 7 0 3.765747 4.211901 11.969810 10 6 0 3.042738 11.808907 5.576663 11 6 0 1.465922 12.211260 4.272117 12 6 0 -0.110280 10.434048 5.116549 13 6 0 -0.055154 9.193709 4.184745 14 6 0 -1.353016 8.343202 4.379389 15 6 0 -1.366648 7.119368 3.456411 16 6 0 -1.476256 7.894450 5.808796 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115478 6.359743 10.059212 22 6 0 0.815406 5.786018 10.908551 23 6 0 2.015125 5.281616 10.386991 24 6 0 2.268628 5.359735 9.011278 25 6 0 1.327940 5.932827 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288715 1.978975 28 6 0 1.300794 9.718911 0.666413 29 6 0 0.337341 10.504858 0.054680 30 6 0 -0.781148 10.868671 0.796915 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864032 6.076406 33 1 0 0.809945 12.608150 3.509830 34 1 0 0.896686 7.978659 5.329823 35 1 0 -2.211444 8.977897 4.142850 36 1 0 -2.733970 7.070130 8.957617 37 1 0 -1.029383 6.766268 10.479657 38 1 0 0.623635 5.733378 11.974779 39 1 0 3.196960 4.969111 8.608398 40 1 0 1.518751 5.986948 7.104756 41 1 0 1.958566 8.674407 2.424214 42 1 0 0.461068 10.822324 -0.974535 43 1 0 -1.567677 11.481686 0.370861 44 1 0 -0.941758 11.084272 4.839884 45 1 0 -0.250784 10.109825 6.149146 46 1 0 -0.486065 6.498855 3.638395 47 1 0 -2.261380 6.517990 3.635963 48 1 0 -1.366083 7.427764 2.408087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917009 0.000000 3 F 8.710087 5.418594 0.000000 4 O 4.634098 4.241135 4.792783 0.000000 5 N 5.441714 3.878013 5.595188 2.844819 0.000000 6 N 5.932555 5.178546 6.183417 3.081123 1.348557 7 N 7.627057 5.317509 5.639352 4.497248 2.190282 8 N 2.553689 5.261009 7.401285 2.756798 4.375932 9 N 9.342718 12.683199 13.134187 9.003078 10.162464 10 C 7.212738 5.836314 6.158353 4.061083 2.081102 11 C 6.590353 4.010537 5.247904 3.810294 1.344467 12 C 4.083902 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002849 5.874922 2.437505 3.842946 15 C 3.712520 3.805992 5.594898 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930196 4.262861 17 C 1.713002 6.334371 9.519321 4.972457 5.920388 18 C 2.540604 6.347055 8.769553 4.067628 5.338471 19 C 8.183047 11.567441 12.235305 7.969158 9.163720 20 C 3.979620 7.630078 9.466300 4.743877 6.049297 21 C 4.695143 8.722198 10.823932 6.068091 7.047866 22 C 6.069150 9.946580 11.619031 6.954034 7.956467 23 C 6.759138 10.210600 11.197445 6.756150 7.997351 24 C 6.292589 9.301206 9.891605 5.598219 7.132969 25 C 4.977820 7.982343 8.955236 4.460281 6.109882 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418431 3.621596 2.346622 2.648299 3.654598 28 C 7.588265 4.075449 1.343147 4.033369 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602609 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911416 6.799222 4.784352 3.123217 33 H 6.770927 3.402655 5.061294 4.301708 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843760 2.286316 6.225413 3.355366 4.110843 36 H 2.447637 7.245064 10.599161 6.036193 6.844093 37 H 4.418987 8.735112 11.356084 6.572417 7.302857 38 H 6.765738 10.809896 12.668646 7.976337 8.807578 39 H 7.118188 9.739639 9.727989 5.785061 7.457285 40 H 4.922091 7.360912 7.943711 3.609346 5.608092 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111411 43 H 7.364794 2.554701 4.507724 5.765582 5.433822 44 H 4.146287 2.310780 6.150719 3.359431 2.072051 45 H 3.494623 3.840854 6.765600 2.718808 2.043683 46 H 4.204250 4.648604 5.471172 2.622921 5.177452 47 H 3.462092 4.386235 6.569875 3.940321 5.954644 48 H 4.608881 3.467643 4.877595 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432120 0.000000 9 N 9.177853 11.268237 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955379 0.000000 11 C 2.201402 1.321580 5.663889 11.337259 2.085684 12 C 2.431922 3.599885 3.369584 10.035232 3.470369 13 C 3.293317 4.409496 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475510 10.044097 5.724266 15 C 5.734257 6.925855 3.169080 10.357259 6.777162 16 C 4.712074 6.427646 1.304424 8.888074 5.983157 17 C 6.031010 8.037046 2.305437 7.755987 7.346726 18 C 5.243597 7.367131 1.377548 6.858368 6.549686 19 C 8.245451 10.393306 6.482127 1.162500 9.107784 20 C 5.632263 7.869112 2.461146 5.389699 6.856530 21 C 6.549716 8.801020 3.730705 4.829857 7.730521 22 C 7.272778 9.523547 4.875034 3.508366 8.346569 23 C 7.192203 9.404035 5.085670 2.591194 8.173173 24 C 6.365065 8.535473 4.248328 3.508818 7.347628 25 C 5.532497 7.729218 2.867767 4.830918 6.648145 26 C 4.016771 4.363156 4.421263 11.334532 4.646435 27 C 4.388679 4.473570 5.177134 11.499835 4.768899 28 C 5.472401 5.046934 6.526384 12.812882 5.613645 29 C 6.164093 5.500209 7.201683 13.904158 6.285859 30 C 5.905949 5.406421 6.683360 13.777533 6.192910 31 C 4.901078 4.857249 5.358596 12.559024 5.422575 32 H 2.100242 2.150325 6.358948 9.661394 1.081913 33 H 3.230183 2.148998 6.156223 12.280271 3.145784 34 H 3.255719 5.040965 1.904534 8.155330 4.397416 35 H 5.083011 6.122876 3.320554 10.940879 6.138148 36 H 6.901056 8.926679 3.349462 7.712918 8.201048 37 H 6.922114 9.126822 4.072068 5.633704 8.127097 38 H 8.106231 10.337736 5.833594 3.491101 9.148770 39 H 6.621025 8.679443 4.888199 3.492274 7.483181 40 H 5.116757 7.208135 2.520868 5.645223 6.209090 41 H 4.180596 4.546504 4.919686 10.691037 4.575855 42 H 7.111266 6.225442 8.275001 14.905525 7.110314 43 H 6.702903 6.075394 7.445080 14.691181 6.961564 44 H 3.259872 3.955166 4.079748 10.964759 4.116326 45 H 2.521513 4.186220 2.760638 9.208592 3.749920 46 H 5.635323 6.960757 2.985411 9.629151 6.663781 47 H 6.634474 7.915120 3.468626 10.540272 7.739107 48 H 6.076578 6.932346 4.175694 11.318304 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380373 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207155 4.782718 4.811491 3.912241 4.669193 18 C 6.670130 4.379787 4.263671 3.667413 4.342861 19 C 10.375933 8.958933 8.918267 8.913418 9.256382 20 C 7.387264 5.359617 5.275730 4.929672 5.473852 21 C 8.380427 6.405459 6.522604 6.142149 6.763094 22 C 9.260085 7.483873 7.588136 7.339700 7.878678 23 C 9.258147 7.670884 7.619606 7.537172 7.927589 24 C 8.369431 6.824717 6.587469 6.593313 6.867902 25 C 7.391662 5.626479 5.332363 5.231771 5.558161 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725339 3.582787 2.532741 3.619712 3.661233 28 C 4.386362 4.722951 3.806979 4.766704 4.653703 29 C 4.687459 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392972 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457197 5.211452 6.628630 7.627908 33 H 1.081161 2.855711 3.586408 4.860486 5.904840 34 H 4.399737 2.662406 1.921861 2.469286 3.061165 35 H 4.898405 2.735573 2.167468 1.093475 2.153836 36 H 8.125529 5.740513 5.870771 4.948527 5.668797 37 H 8.626010 6.562033 6.816708 6.309099 7.040200 38 H 10.099674 8.346870 8.550981 8.270930 8.856906 39 H 8.616760 7.279861 6.927639 7.069037 7.210623 40 H 6.838764 5.136478 4.613779 4.607234 4.787308 41 H 4.020792 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718342 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091383 2.176330 2.732748 4.175980 46 H 6.069879 4.220415 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863164 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719437 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942243 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748976 10.280311 6.755405 27 C 4.868144 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896950 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214855 7.958870 12.718922 9.087944 31 C 4.528004 6.853197 6.606906 11.479465 7.760308 32 H 6.769536 7.948963 7.063348 8.907646 7.160195 33 H 5.721096 7.615822 7.214218 11.288828 8.079677 34 H 2.422264 4.169647 3.154449 7.092795 3.767674 35 H 2.118899 4.261974 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737471 2.728304 4.581501 2.162681 38 H 6.862880 5.066006 4.646190 2.674068 3.406717 39 H 6.183391 5.881643 4.632055 2.674495 3.407323 40 H 3.779966 4.033674 2.685932 4.590964 2.151840 41 H 4.884847 7.125357 6.264159 9.745235 6.892267 42 H 7.638013 10.050834 9.621923 13.914192 10.608679 43 H 6.515194 8.777079 8.662188 13.614419 9.866044 44 H 3.376306 5.132763 5.001100 9.872154 6.121545 45 H 2.554507 3.921236 3.532273 8.118617 4.475745 46 H 2.763839 4.791486 4.182291 8.565370 5.077942 47 H 2.689287 4.480339 4.393029 9.430390 5.579091 48 H 3.434349 5.703657 5.399134 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029683 9.069765 9.021352 7.911967 6.702058 27 C 8.692688 9.599142 9.350889 8.127876 7.044114 28 C 10.075441 10.982014 10.709318 9.464454 8.405320 29 C 10.838712 11.844936 11.698456 10.508226 9.367734 30 C 10.322969 11.429240 11.445693 10.350133 9.120494 31 C 8.969688 10.099891 10.177894 9.134787 7.873253 32 H 7.943748 8.392746 8.114923 7.342992 6.834402 33 H 9.099088 10.063926 10.120569 9.215922 8.157936 34 H 5.100244 5.994705 5.839512 4.721662 3.527316 35 H 6.800819 8.069983 8.397361 7.540804 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403367 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243332 9.035131 8.655637 7.380556 6.398124 42 H 11.915981 12.911145 12.735730 11.524912 10.406434 43 H 11.054742 12.213215 12.312603 11.262874 10.000591 44 H 7.088392 8.245474 8.554786 7.776723 6.540887 45 H 5.419413 6.517975 6.812142 6.091189 4.901667 46 H 6.433007 7.420049 7.299395 6.144412 4.914544 47 H 6.774073 7.930507 8.086625 7.124363 5.812867 48 H 7.825880 8.928164 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615584 5.598591 6.415547 7.178369 7.192368 33 H 3.149578 3.674717 4.083339 4.072499 3.594060 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335323 9.139585 10.509404 11.159083 10.518879 38 H 10.049201 10.624158 12.009253 12.842809 12.381005 39 H 8.133322 8.164092 9.446225 10.582439 10.566428 40 H 5.880806 6.106231 7.444952 8.456406 8.301181 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220763 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187496 3.923648 4.231865 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460280 0.000000 33 H 3.094277 4.161989 0.000000 34 H 4.431066 5.028779 4.975147 0.000000 35 H 2.829674 7.117553 4.765317 3.473882 0.000000 36 H 7.851144 8.754375 8.538582 5.212291 5.205246 37 H 9.142139 8.407014 9.278427 5.630313 6.814961 38 H 11.035573 9.153170 10.906538 7.019351 8.938886 39 H 9.428631 7.388976 9.489371 5.009759 8.078509 40 H 7.113388 6.462031 7.567444 2.739391 5.624324 41 H 3.368912 5.261431 4.239366 3.170839 4.520487 42 H 3.389608 7.958025 4.839464 6.929728 6.060682 43 H 2.135774 7.981643 4.095746 6.552525 4.572887 44 H 2.807000 5.154146 2.675764 3.642080 2.556321 45 H 4.104640 4.599775 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246572 2.638702 3.062198 47 H 4.424134 8.587782 6.821950 3.869897 2.512085 48 H 3.062220 7.870181 5.725848 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305331 0.000000 38 H 4.707831 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763614 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801079 10.081914 7.314846 5.415104 42 H 11.087600 12.242203 13.914328 11.557586 9.474940 43 H 9.723911 11.167483 13.133766 11.531366 9.222989 44 H 6.023378 7.103511 9.054791 8.290107 6.096430 45 H 4.826330 5.526202 7.338658 6.660465 4.587217 46 H 5.802892 6.868011 8.444684 6.372261 4.036954 47 H 5.371053 6.958133 8.858600 7.544376 5.157899 48 H 6.700401 8.105627 9.917234 8.081472 5.697097 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891464 6.869913 5.981671 4.903240 4.822848 48 H 3.550728 5.128708 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507501747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000036 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000604 0.000000300 2 9 0.000000339 0.000001081 0.000000708 3 9 -0.000000391 0.000000450 -0.000000108 4 8 -0.000000086 -0.000000062 -0.000000368 5 7 0.000000450 -0.000000013 0.000000258 6 7 0.000001006 -0.000000647 0.000000459 7 7 0.000000740 -0.000000585 0.000000404 8 7 -0.000000291 0.000000030 -0.000000148 9 7 -0.000000520 -0.000002060 -0.000001231 10 6 0.000000893 -0.000000788 0.000000261 11 6 0.000001016 0.000000066 0.000000590 12 6 0.000000550 -0.000000069 0.000000259 13 6 0.000000159 0.000000556 0.000000183 14 6 -0.000000114 0.000000501 0.000000193 15 6 -0.000000598 0.000000862 0.000000001 16 6 -0.000000154 0.000000498 -0.000000027 17 6 -0.000000018 0.000000315 -0.000000062 18 6 -0.000000113 -0.000000237 0.000000211 19 6 -0.000000182 -0.000001878 -0.000000804 20 6 -0.000000206 -0.000000490 -0.000000326 21 6 -0.000000051 -0.000000669 -0.000000571 22 6 -0.000000105 -0.000001085 -0.000000615 23 6 -0.000000486 -0.000001275 -0.000000744 24 6 -0.000000572 -0.000001116 -0.000000937 25 6 -0.000000467 -0.000000770 -0.000000488 26 6 0.000000021 0.000000553 0.000000203 27 6 -0.000000119 0.000000373 -0.000000010 28 6 -0.000000300 0.000000594 0.000000202 29 6 0.000000032 0.000000983 0.000000293 30 6 0.000000147 0.000001117 0.000000555 31 6 0.000000045 0.000000953 0.000000496 32 1 0.000000962 -0.000001093 0.000000183 33 1 0.000000930 0.000000218 0.000000739 34 1 -0.000000241 -0.000000186 0.000000098 35 1 -0.000000031 0.000001014 0.000000331 36 1 0.000000040 0.000000165 0.000000106 37 1 0.000000092 -0.000000498 -0.000000147 38 1 0.000000001 -0.000001242 -0.000000508 39 1 -0.000000595 -0.000001384 -0.000000929 40 1 -0.000000510 -0.000000651 -0.000000612 41 1 -0.000000333 0.000000144 -0.000000152 42 1 -0.000000090 0.000001114 0.000000413 43 1 0.000000207 0.000001436 0.000000750 44 1 0.000000589 0.000000498 0.000000513 45 1 0.000000474 0.000000065 0.000000442 46 1 -0.000000746 0.000000576 -0.000000277 47 1 -0.000000756 0.000001015 -0.000000080 48 1 -0.000000628 0.000001019 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000067 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 22 64 DE= 0.00D+00 DEPred=-2.41D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00321 0.00439 0.00496 Eigenvalues --- 0.00807 0.00969 0.01153 0.01461 0.01637 Eigenvalues --- 0.01809 0.01921 0.02051 0.02080 0.02087 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02262 0.02269 0.02292 0.02308 0.02421 Eigenvalues --- 0.02497 0.02538 0.03274 0.04679 0.04697 Eigenvalues --- 0.04944 0.05167 0.05514 0.05566 0.05593 Eigenvalues --- 0.05857 0.06047 0.06745 0.06920 0.07438 Eigenvalues --- 0.07674 0.08590 0.08626 0.09794 0.12769 Eigenvalues --- 0.15198 0.15673 0.15775 0.15902 0.15963 Eigenvalues --- 0.15999 0.16001 0.16003 0.16014 0.16026 Eigenvalues --- 0.16026 0.16112 0.16239 0.16784 0.18415 Eigenvalues --- 0.19007 0.19323 0.20924 0.22045 0.22211 Eigenvalues --- 0.22394 0.23056 0.23256 0.23484 0.23966 Eigenvalues --- 0.24165 0.24627 0.24738 0.24996 0.25041 Eigenvalues --- 0.25109 0.25289 0.25820 0.26189 0.26873 Eigenvalues --- 0.27822 0.29538 0.30001 0.31055 0.31699 Eigenvalues --- 0.33064 0.33991 0.34453 0.34509 0.34574 Eigenvalues --- 0.34723 0.34751 0.34842 0.35346 0.35421 Eigenvalues --- 0.35423 0.35472 0.35494 0.35518 0.35612 Eigenvalues --- 0.35838 0.35956 0.36000 0.36692 0.37136 Eigenvalues --- 0.40378 0.40514 0.41357 0.42424 0.42457 Eigenvalues --- 0.43026 0.44368 0.45514 0.46036 0.46749 Eigenvalues --- 0.46943 0.46990 0.47632 0.47858 0.48107 Eigenvalues --- 0.48389 0.49057 0.49489 0.51471 0.52100 Eigenvalues --- 0.52795 0.54345 0.54554 0.56666 0.59711 Eigenvalues --- 0.64100 0.68363 1.26765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.13734935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74052514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 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0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.517876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976951 6.695877 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969811 10 6 0 3.042726 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272132 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456405 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277410 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122771 6.436819 8.679323 21 6 0 -0.115451 6.359801 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281610 10.386991 24 6 0 2.268598 5.359670 9.011269 25 6 0 1.327912 5.932764 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718924 0.666419 29 6 0 0.337349 10.504869 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076385 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070130 8.957616 37 1 0 -1.029331 6.766377 10.479666 38 1 0 0.623682 5.733480 11.974792 39 1 0 3.196907 4.968998 8.608384 40 1 0 1.518702 5.986842 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461079 10.822339 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 -0.941766 11.084258 4.839891 45 1 0 -0.250782 10.109813 6.149150 46 1 0 -0.486051 6.498848 3.638393 47 1 0 -2.261366 6.517978 3.635951 48 1 0 -1.366064 7.427756 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183392 3.081119 1.348557 7 N 7.627049 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134190 9.003078 10.162473 10 C 7.212738 5.836303 6.158331 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930195 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235308 7.969158 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946560 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891625 5.598238 7.133016 25 C 4.977817 7.982359 8.955257 4.460304 6.109932 26 C 5.261051 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911404 6.799191 4.784354 3.123217 33 H 6.770905 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844085 37 H 4.418990 8.735072 11.356054 6.572381 7.302780 38 H 6.765740 10.809866 12.668623 7.976311 8.807522 39 H 7.118184 9.739666 9.728025 5.785096 7.457363 40 H 4.922084 7.360944 7.943750 3.609398 5.608185 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111402 43 H 7.364789 2.554701 4.507724 5.765582 5.433813 44 H 4.146269 2.310782 6.150721 3.359431 2.072050 45 H 3.494616 3.840859 6.765598 2.718806 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177455 47 H 3.462103 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337276 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965171 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925861 3.169078 10.357254 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031015 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107810 20 C 5.632272 7.869122 2.461146 5.389698 6.856544 21 C 6.549679 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365124 8.535545 4.248332 3.508818 7.347702 25 C 5.532560 7.729289 2.867772 4.830918 6.648219 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499837 4.768884 28 C 5.472378 5.046932 6.526385 12.812884 5.613625 29 C 6.164072 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040984 1.904535 8.155330 4.397428 35 H 5.083014 6.122874 3.320554 10.940879 6.138149 36 H 6.901061 8.926671 3.349461 7.712912 8.201051 37 H 6.922041 9.126738 4.072057 5.633705 8.127020 38 H 8.106177 10.337675 5.833587 3.491101 9.148713 39 H 6.621119 8.679557 4.888206 3.492273 7.483297 40 H 5.116866 7.208255 2.520878 5.645223 6.209213 41 H 4.180576 4.546515 4.919689 10.691040 4.575844 42 H 7.111244 6.225430 8.275001 14.905526 7.110290 43 H 6.702888 6.075377 7.445079 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635319 6.960769 2.985407 9.629144 6.663784 47 H 6.634474 7.915125 3.468625 10.540269 7.739109 48 H 6.076570 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782706 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375948 8.958929 8.918266 8.913417 9.256378 20 C 7.387267 5.359609 5.275727 4.929672 5.473852 21 C 8.380384 6.405418 6.522582 6.142142 6.763100 22 C 9.260051 7.483839 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369488 6.824743 6.587485 6.593316 6.867891 25 C 7.391720 5.626509 5.332383 5.231775 5.558149 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082116 4.350931 5.121834 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211450 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125515 5.740501 5.870767 4.948528 5.668804 37 H 8.625926 6.561964 6.816669 6.309086 7.040210 38 H 10.099614 8.346820 8.550953 8.270921 8.856915 39 H 8.616853 7.279909 6.927670 7.069044 7.210607 40 H 6.838867 5.136541 4.613822 4.607243 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995468 5.073767 4.697688 5.095533 5.347045 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783240 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280311 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845204 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087942 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769545 7.948972 7.063363 8.907680 7.160214 33 H 5.721092 7.615803 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914193 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132744 5.001086 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565364 5.077940 47 H 2.689289 4.480350 4.393034 9.430388 5.579094 48 H 3.434349 5.703662 5.399135 10.233650 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350890 8.127895 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405340 29 C 10.838694 11.844920 11.698456 10.508243 9.367753 30 C 10.322948 11.429222 11.445691 10.350149 9.120512 31 C 8.969667 10.099873 10.177892 9.134803 7.873270 32 H 7.943717 8.392723 8.114954 7.343077 6.834485 33 H 9.099043 10.063889 10.120577 9.215973 8.157987 34 H 5.100225 5.994689 5.839511 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287172 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380576 6.398146 42 H 11.915963 12.911129 12.735730 11.524930 10.406452 43 H 11.054721 12.213197 12.312601 11.262889 10.000607 44 H 7.088347 8.245436 8.554778 7.776744 6.540911 45 H 5.419367 6.517937 6.812133 6.091212 4.901695 46 H 6.433014 7.420054 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086624 7.124345 5.812848 48 H 7.825883 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192344 33 H 3.149597 3.674749 4.083371 4.072521 3.594068 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049173 10.624132 12.009228 12.842783 12.380977 39 H 8.133354 8.164127 9.446259 10.582471 10.566458 40 H 5.880845 6.106273 7.444991 8.456443 8.301215 41 H 2.147091 1.082845 2.147909 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742136 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486505 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437753 5.220770 47 H 4.003936 4.722988 5.635001 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117555 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142100 8.406940 9.278341 5.630281 6.814946 38 H 11.035545 9.153116 10.906476 7.019328 8.938877 39 H 9.428660 7.389106 9.489457 5.009789 8.078518 40 H 7.113423 6.462162 7.567539 2.739442 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060681 43 H 2.135774 7.981620 4.095744 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104643 4.599780 3.785859 2.555355 3.025016 46 H 4.245933 7.406779 6.246592 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314882 5.415149 42 H 11.087599 12.242169 13.914302 11.557619 9.474976 43 H 9.723907 11.167445 13.133737 11.531395 9.223021 44 H 6.023359 7.103438 9.054737 8.290148 6.096482 45 H 4.826319 5.526126 7.338602 6.660509 4.587278 46 H 5.802897 6.868023 8.444693 6.372239 4.036922 47 H 5.371065 6.958164 8.858623 7.544347 5.157860 48 H 6.700407 8.105634 9.917239 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392861 6.056017 4.762065 4.404353 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506545501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000038 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2604 2512. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 0.000000599 0.000000427 2 9 0.000000398 0.000001064 0.000000719 3 9 -0.000000369 0.000000415 -0.000000093 4 8 -0.000000021 -0.000000152 -0.000000139 5 7 0.000000435 -0.000000260 0.000000683 6 7 0.000000788 -0.000000585 0.000000148 7 7 0.000001167 -0.000000531 0.000000579 8 7 -0.000000007 0.000000006 -0.000000228 9 7 -0.000000504 -0.000002076 -0.000001222 10 6 0.000000842 -0.000000587 0.000000192 11 6 0.000000933 -0.000000169 0.000000463 12 6 0.000000611 0.000000204 0.000000241 13 6 0.000000094 0.000000363 0.000000312 14 6 -0.000000130 0.000000547 0.000000150 15 6 -0.000000693 0.000000901 -0.000000016 16 6 -0.000000403 0.000000419 0.000000133 17 6 -0.000000200 0.000000308 -0.000000027 18 6 -0.000000201 -0.000000058 -0.000000099 19 6 -0.000000353 -0.000001747 -0.000000937 20 6 -0.000000162 -0.000000494 -0.000000465 21 6 -0.000000103 -0.000000741 -0.000000245 22 6 -0.000000191 -0.000001088 -0.000000559 23 6 -0.000000252 -0.000001403 -0.000000733 24 6 -0.000000498 -0.000001124 -0.000000794 25 6 -0.000000337 -0.000000723 -0.000000618 26 6 -0.000000048 0.000000588 0.000000171 27 6 -0.000000116 0.000000346 0.000000044 28 6 -0.000000287 0.000000681 0.000000018 29 6 0.000000009 0.000000950 0.000000345 30 6 0.000000134 0.000001102 0.000000647 31 6 -0.000000000 0.000000976 0.000000411 32 1 0.000000942 -0.000001115 0.000000191 33 1 0.000000869 0.000000294 0.000000637 34 1 -0.000000182 -0.000000074 -0.000000106 35 1 -0.000000009 0.000001030 0.000000339 36 1 -0.000000044 0.000000199 0.000000062 37 1 0.000000086 -0.000000568 -0.000000144 38 1 -0.000000052 -0.000001256 -0.000000521 39 1 -0.000000595 -0.000001342 -0.000000973 40 1 -0.000000472 -0.000000646 -0.000000567 41 1 -0.000000327 0.000000118 -0.000000113 42 1 -0.000000092 0.000001118 0.000000409 43 1 0.000000231 0.000001427 0.000000746 44 1 0.000000553 0.000000478 0.000000603 45 1 0.000000459 0.000000020 0.000000313 46 1 -0.000000706 0.000000561 -0.000000260 47 1 -0.000000717 0.000001030 -0.000000082 48 1 -0.000000631 0.000000992 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000619 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 0.000000048 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 22 65 DE= -1.05D-11 DEPred=-2.52D-11 R= 4.15D-01 Trust test= 4.15D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00318 0.00418 0.00549 Eigenvalues --- 0.00797 0.00963 0.01151 0.01464 0.01637 Eigenvalues --- 0.01810 0.01921 0.02048 0.02080 0.02088 Eigenvalues --- 0.02139 0.02153 0.02175 0.02190 0.02193 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02293 0.02308 0.02419 Eigenvalues --- 0.02497 0.02532 0.03276 0.04676 0.04700 Eigenvalues --- 0.04901 0.05192 0.05514 0.05568 0.05589 Eigenvalues --- 0.05855 0.06049 0.06746 0.06934 0.07439 Eigenvalues --- 0.07625 0.08584 0.08629 0.09793 0.12781 Eigenvalues --- 0.15270 0.15687 0.15768 0.15905 0.15966 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16023 Eigenvalues --- 0.16029 0.16115 0.16276 0.16779 0.18405 Eigenvalues --- 0.18992 0.19356 0.20990 0.22030 0.22091 Eigenvalues --- 0.22337 0.23050 0.23258 0.23453 0.23972 Eigenvalues --- 0.24159 0.24624 0.24742 0.24992 0.25040 Eigenvalues --- 0.25114 0.25297 0.25824 0.26115 0.26894 Eigenvalues --- 0.27837 0.29543 0.30037 0.31092 0.31690 Eigenvalues --- 0.33026 0.34081 0.34455 0.34511 0.34584 Eigenvalues --- 0.34708 0.34752 0.34837 0.35346 0.35421 Eigenvalues --- 0.35426 0.35476 0.35495 0.35522 0.35609 Eigenvalues --- 0.35860 0.35960 0.36026 0.36701 0.37134 Eigenvalues --- 0.40324 0.40536 0.41348 0.42354 0.42461 Eigenvalues --- 0.43025 0.44359 0.45514 0.45959 0.46732 Eigenvalues --- 0.46936 0.46999 0.47643 0.47903 0.48114 Eigenvalues --- 0.48374 0.49049 0.49554 0.51412 0.52123 Eigenvalues --- 0.52710 0.54313 0.54517 0.56674 0.59758 Eigenvalues --- 0.64297 0.68338 1.26780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.00572993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76834846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.652324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358644 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932243 5.938797 7 7 0 2.689385 12.625396 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211903 11.969810 10 6 0 3.042735 11.808907 5.576662 11 6 0 1.465912 12.211266 4.272126 12 6 0 -0.110281 10.434044 5.116551 13 6 0 -0.055153 9.193706 4.184744 14 6 0 -1.353015 8.343198 4.379386 15 6 0 -1.366645 7.119365 3.456408 16 6 0 -1.476257 7.894445 5.808793 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864780 7.031655 7.769283 19 6 0 2.980463 4.691934 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115468 6.359766 10.059214 22 6 0 0.815416 5.786042 10.908553 23 6 0 2.015125 5.281617 10.386991 24 6 0 2.268617 5.359713 9.011274 25 6 0 1.327930 5.932805 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185950 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504863 0.054683 30 6 0 -0.781146 10.868672 0.796917 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864031 6.076400 33 1 0 0.809930 12.608161 3.509845 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733969 7.070127 8.957615 37 1 0 -1.029363 6.766310 10.479660 38 1 0 0.623653 5.733420 11.974784 39 1 0 3.196941 4.969071 8.608392 40 1 0 1.518733 5.986908 7.104749 41 1 0 1.958570 8.674411 2.424215 42 1 0 0.461072 10.822331 -0.974531 43 1 0 -1.567676 11.481686 0.370864 44 1 0 -0.941760 11.084266 4.839885 45 1 0 -0.250786 10.109819 6.149147 46 1 0 -0.486061 6.498853 3.638392 47 1 0 -2.261376 6.517986 3.635957 48 1 0 -1.366078 7.427762 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917006 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441712 3.878012 5.595186 2.844823 0.000000 6 N 5.932557 5.178544 6.183407 3.081120 1.348558 7 N 7.627055 5.317506 5.639353 4.497254 2.190283 8 N 2.553689 5.261006 7.401287 2.756797 4.375932 9 N 9.342717 12.683195 13.134186 9.003075 10.162460 10 C 7.212739 5.836312 6.158344 4.061084 2.081102 11 C 6.590349 4.010535 5.247911 3.810303 1.344467 12 C 4.083900 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805990 5.594900 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262861 17 C 1.713002 6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347052 8.769554 4.067627 5.338468 19 C 8.183046 11.567438 12.235305 7.969155 9.163716 20 C 3.979620 7.630075 9.466300 4.743876 6.049293 21 C 4.695144 8.722187 10.823925 6.068082 7.047846 22 C 6.069150 9.946570 11.619026 6.954026 7.956449 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891612 5.598224 7.132981 25 C 4.977819 7.982347 8.955244 4.460288 6.109896 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911413 6.799209 4.784351 3.123217 33 H 6.770920 3.402654 5.061310 4.301719 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242178 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447638 7.245061 10.599162 6.036193 6.844089 37 H 4.418988 8.735095 11.356073 6.572402 7.302824 38 H 6.765738 10.809882 12.668636 7.976325 8.807551 39 H 7.118187 9.739647 9.728002 5.785072 7.457309 40 H 4.922088 7.360922 7.943726 3.609364 5.608123 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204252 4.648603 5.471175 2.622919 5.177452 47 H 3.462095 4.386234 6.569878 3.940320 5.954644 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177850 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470369 13 C 3.293314 4.409498 2.965170 10.001244 4.286447 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925857 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983158 17 C 6.031011 8.037043 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549686 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549697 8.800999 3.730703 4.829858 7.730501 22 C 7.272760 9.523529 4.875032 3.508366 8.346552 23 C 7.192200 9.404035 5.085670 2.591194 8.173173 24 C 6.365080 8.535493 4.248329 3.508818 7.347647 25 C 5.532515 7.729239 2.867769 4.830918 6.648167 26 C 4.016766 4.363157 4.421262 11.334530 4.646431 27 C 4.388670 4.473571 5.177134 11.499834 4.768893 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164086 5.500207 7.201682 13.904156 6.285851 30 C 5.905944 5.406418 6.683359 13.777530 6.192904 31 C 4.901074 4.857248 5.358595 12.559021 5.422571 32 H 2.100242 2.150325 6.358950 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040969 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926675 3.349461 7.712916 8.201049 37 H 6.922082 9.126786 4.072064 5.633705 8.127063 38 H 8.106204 10.337706 5.833591 3.491102 9.148741 39 H 6.621052 8.679478 4.888202 3.492274 7.483216 40 H 5.116793 7.208176 2.520872 5.645223 6.209131 41 H 4.180586 4.546507 4.919687 10.691036 4.575849 42 H 7.111258 6.225439 8.275000 14.905523 7.110306 43 H 6.702899 6.075391 7.445078 14.691178 6.961559 44 H 3.259874 3.955164 4.079745 10.964754 4.116326 45 H 2.521517 4.186221 2.760635 9.208587 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634473 7.915122 3.468626 10.540272 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207150 4.782714 4.811490 3.912241 4.669195 18 C 6.670128 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958928 8.918264 8.913417 9.256382 20 C 7.387261 5.359612 5.275727 4.929672 5.473853 21 C 8.380406 6.405441 6.522594 6.142146 6.763097 22 C 9.260066 7.483858 7.588127 7.339697 7.878681 23 C 9.258145 7.670879 7.619603 7.537171 7.927589 24 C 8.369447 6.824724 6.587473 6.593314 6.867900 25 C 7.391679 5.626488 5.332369 5.231772 5.558158 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725345 3.582787 2.532741 3.619713 3.661235 28 C 4.386367 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399742 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625974 6.562005 6.816692 6.309094 7.040204 38 H 10.099645 8.346848 8.550969 8.270926 8.856911 39 H 8.616789 7.279876 6.927648 7.069039 7.210619 40 H 6.838799 5.136500 4.613794 4.607237 4.787302 41 H 4.020799 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347040 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732748 4.175979 46 H 6.069883 4.220413 2.783238 2.168476 1.092512 47 H 6.834532 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541194 4.942241 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511037 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528003 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063350 8.907647 7.160196 33 H 5.721095 7.615815 7.214214 11.288826 8.079673 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825910 2.737476 2.728303 4.581501 2.162681 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779968 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376304 5.132758 5.001095 9.872149 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791488 4.182292 8.565370 5.077943 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703659 5.399135 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702064 27 C 8.692680 9.599135 9.350888 8.127882 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844929 11.698455 10.508231 9.367740 30 C 10.322959 11.429231 11.445690 10.350137 9.120499 31 C 8.969678 10.099882 10.177891 9.134791 7.873258 32 H 7.943730 8.392729 8.114925 7.343014 6.834426 33 H 9.099067 10.063907 10.120567 9.215936 8.157952 34 H 5.100235 5.994697 5.839509 4.721667 3.527322 35 H 6.800816 8.069980 8.397361 7.540806 6.166299 36 H 2.928256 4.248902 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243326 9.035124 8.655637 7.380562 6.398131 42 H 11.915973 12.911137 12.735728 11.524918 10.406440 43 H 11.054732 12.213206 12.312600 11.262877 10.000596 44 H 7.088374 8.245458 8.554781 7.776729 6.540895 45 H 5.419393 6.517958 6.812136 6.091196 4.901676 46 H 6.433012 7.420053 7.299396 6.144409 4.914540 47 H 6.774081 7.930514 8.086626 7.124358 5.812861 48 H 7.825882 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598582 6.415536 7.178359 7.192360 33 H 3.149589 3.674731 4.083354 4.072511 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631567 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335308 9.139572 10.509391 11.159069 10.518863 38 H 10.049189 10.624147 12.009242 12.842798 12.380992 39 H 8.133332 8.164104 9.446237 10.582449 10.566438 40 H 5.880820 6.106246 7.444966 8.456420 8.301193 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651388 4.732263 5.437746 5.220763 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923649 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765316 3.473883 0.000000 36 H 7.851142 8.754378 8.538574 5.212290 5.205247 37 H 9.142123 8.406981 9.278391 5.630299 6.814955 38 H 11.035560 9.153141 10.906509 7.019340 8.938882 39 H 9.428640 7.389015 9.489399 5.009769 8.078512 40 H 7.113400 6.462074 7.567478 2.739409 5.624328 41 H 3.368912 5.261421 4.239381 3.170841 4.520488 42 H 3.389608 7.958013 4.839476 6.929728 6.060680 43 H 2.135774 7.981636 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675758 3.642079 2.556319 45 H 4.104640 4.599779 3.785861 2.555356 3.025008 46 H 4.245927 7.406776 6.246580 2.638702 3.062198 47 H 4.424134 8.587780 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725856 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305343 0.000000 38 H 4.707836 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314858 5.415120 42 H 11.087599 12.242189 13.914317 11.557597 9.474953 43 H 9.723909 11.167467 13.133753 11.531375 9.223000 44 H 6.023373 7.103483 9.054769 8.290120 6.096449 45 H 4.826326 5.526172 7.338634 6.660480 4.587239 46 H 5.802895 6.868017 8.444690 6.372255 4.036944 47 H 5.371057 6.958145 8.858610 7.544367 5.157886 48 H 6.700403 8.105630 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772332 0.000000 46 H 3.490487 6.392854 6.056010 4.762065 4.404353 47 H 4.891466 6.869914 5.981670 4.903238 4.822848 48 H 3.550730 5.128709 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508709890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3045 2474. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000028 0.000000676 0.000000240 2 9 0.000000313 0.000001113 0.000000679 3 9 -0.000000392 0.000000441 -0.000000083 4 8 -0.000000155 -0.000000008 -0.000000164 5 7 0.000000708 -0.000000002 0.000000259 6 7 0.000000804 -0.000000635 0.000000361 7 7 0.000000802 -0.000000490 0.000000375 8 7 -0.000000230 0.000000014 -0.000000044 9 7 -0.000000430 -0.000002112 -0.000001141 10 6 0.000000902 -0.000000838 0.000000337 11 6 0.000000887 -0.000000011 0.000000541 12 6 0.000000482 0.000000087 0.000000373 13 6 0.000000071 0.000000401 0.000000145 14 6 -0.000000148 0.000000609 0.000000170 15 6 -0.000000591 0.000000822 -0.000000054 16 6 -0.000000159 0.000000471 0.000000025 17 6 0.000000032 0.000000224 0.000000010 18 6 -0.000000114 -0.000000153 -0.000000009 19 6 -0.000000375 -0.000001770 -0.000000978 20 6 -0.000000231 -0.000000499 -0.000000346 21 6 -0.000000042 -0.000000689 -0.000000434 22 6 -0.000000106 -0.000001101 -0.000000566 23 6 -0.000000395 -0.000001308 -0.000000770 24 6 -0.000000500 -0.000001160 -0.000000825 25 6 -0.000000432 -0.000000778 -0.000000522 26 6 0.000000029 0.000000551 0.000000222 27 6 -0.000000173 0.000000400 0.000000022 28 6 -0.000000227 0.000000584 0.000000155 29 6 -0.000000042 0.000000975 0.000000340 30 6 0.000000120 0.000001142 0.000000533 31 6 0.000000146 0.000000927 0.000000490 32 1 0.000001001 -0.000001099 0.000000206 33 1 0.000000931 0.000000195 0.000000740 34 1 -0.000000186 -0.000000154 -0.000000098 35 1 -0.000000023 0.000000937 0.000000358 36 1 0.000000008 0.000000190 0.000000099 37 1 0.000000080 -0.000000510 -0.000000160 38 1 -0.000000017 -0.000001240 -0.000000534 39 1 -0.000000618 -0.000001357 -0.000000948 40 1 -0.000000510 -0.000000627 -0.000000602 41 1 -0.000000311 0.000000120 -0.000000161 42 1 -0.000000093 0.000001122 0.000000400 43 1 0.000000226 0.000001433 0.000000744 44 1 0.000000625 0.000000461 0.000000579 45 1 0.000000503 0.000000051 0.000000388 46 1 -0.000000756 0.000000555 -0.000000276 47 1 -0.000000752 0.000001026 -0.000000073 48 1 -0.000000634 0.000001013 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000035 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 22 66 DE= -2.05D-11 DEPred=-9.65D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00293 0.00318 0.00432 0.00494 Eigenvalues --- 0.00806 0.00969 0.01158 0.01460 0.01636 Eigenvalues --- 0.01809 0.01922 0.02050 0.02080 0.02088 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02262 0.02270 0.02291 0.02308 0.02421 Eigenvalues --- 0.02497 0.02537 0.03277 0.04680 0.04699 Eigenvalues --- 0.04935 0.05178 0.05516 0.05569 0.05593 Eigenvalues --- 0.05875 0.06053 0.06748 0.06930 0.07437 Eigenvalues --- 0.07706 0.08588 0.08629 0.09801 0.12780 Eigenvalues --- 0.15263 0.15680 0.15775 0.15907 0.15964 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16023 Eigenvalues --- 0.16028 0.16117 0.16259 0.16783 0.18484 Eigenvalues --- 0.19011 0.19333 0.20921 0.22047 0.22194 Eigenvalues --- 0.22377 0.23060 0.23267 0.23482 0.23964 Eigenvalues --- 0.24155 0.24620 0.24740 0.24996 0.25042 Eigenvalues --- 0.25111 0.25288 0.25822 0.26190 0.26862 Eigenvalues --- 0.27833 0.29542 0.30015 0.31086 0.31700 Eigenvalues --- 0.33077 0.34040 0.34456 0.34511 0.34582 Eigenvalues --- 0.34728 0.34756 0.34839 0.35347 0.35421 Eigenvalues --- 0.35426 0.35475 0.35495 0.35519 0.35623 Eigenvalues --- 0.35870 0.35966 0.36004 0.36697 0.37178 Eigenvalues --- 0.40366 0.40531 0.41340 0.42391 0.42459 Eigenvalues --- 0.43031 0.44373 0.45513 0.46057 0.46749 Eigenvalues --- 0.46949 0.47018 0.47639 0.47891 0.48110 Eigenvalues --- 0.48383 0.49100 0.49527 0.51447 0.52114 Eigenvalues --- 0.52765 0.54340 0.54561 0.56671 0.59744 Eigenvalues --- 0.64277 0.68357 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.15951092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75338993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.697953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993769 10.815511 2.800092 3 9 0 2.388013 9.358656 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689361 12.625419 4.551742 8 7 0 -0.489881 7.380822 6.490544 9 7 0 3.765739 4.211888 11.969810 10 6 0 3.042725 11.808924 5.576654 11 6 0 1.465889 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379384 15 6 0 -1.366634 7.119358 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864777 7.031654 7.769282 19 6 0 2.980457 4.691921 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359803 10.059218 22 6 0 0.815432 5.786075 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268596 5.359667 9.011268 25 6 0 1.327911 5.932762 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864051 6.076386 33 1 0 0.809899 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329822 35 1 0 -2.211441 8.977883 4.142841 36 1 0 -2.733965 7.070133 8.957617 37 1 0 -1.029329 6.766381 10.479667 38 1 0 0.623684 5.733484 11.974793 39 1 0 3.196905 4.968993 8.608383 40 1 0 1.518700 5.986838 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 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6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969158 9.163729 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722174 10.823915 6.068070 7.047823 22 C 6.069151 9.946560 11.619017 6.954016 7.956432 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891625 5.598238 7.133018 25 C 4.977817 7.982359 8.955257 4.460304 6.109934 26 C 5.261050 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000490 6.911404 6.799190 4.784354 3.123217 33 H 6.770903 3.402643 5.061333 4.301734 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844082 37 H 4.418990 8.735071 11.356053 6.572380 7.302777 38 H 6.765740 10.809865 12.668621 7.976309 8.807520 39 H 7.118184 9.739667 9.728025 5.785097 7.457366 40 H 4.922084 7.360945 7.943751 3.609399 5.608188 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364788 2.554701 4.507724 5.765582 5.433814 44 H 4.146267 2.310781 6.150721 3.359431 2.072050 45 H 3.494614 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462105 4.386236 6.569879 3.940318 5.954645 48 H 4.608889 3.467648 4.877597 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432133 0.000000 9 N 9.177869 11.268266 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955408 0.000000 11 C 2.201402 1.321580 5.663897 11.337277 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409502 2.965171 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734253 6.925861 3.169077 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037038 2.305437 7.755985 7.346727 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245467 10.393332 6.482126 1.162500 9.107811 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549677 8.800978 3.730699 4.829858 7.730483 22 C 7.272748 9.523515 4.875029 3.508366 8.346541 23 C 7.192217 9.404056 5.085669 2.591194 8.173197 24 C 6.365127 8.535547 4.248332 3.508818 7.347705 25 C 5.532562 7.729291 2.867772 4.830918 6.648222 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904159 6.285837 30 C 5.905932 5.406408 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661432 1.081913 33 H 3.230183 2.148998 6.156228 12.280286 3.145784 34 H 3.255722 5.040984 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901059 8.926668 3.349461 7.712913 8.201048 37 H 6.922038 9.126734 4.072057 5.633705 8.127016 38 H 8.106175 10.337673 5.833587 3.491101 9.148711 39 H 6.621123 8.679562 4.888206 3.492273 7.483302 40 H 5.116870 7.208260 2.520878 5.645223 6.209218 41 H 4.180575 4.546516 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905526 7.110290 43 H 6.702888 6.075377 7.445078 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965574 2.518956 1.503253 2.479210 17 C 7.207141 4.782705 4.811486 3.912241 4.669199 18 C 6.670128 4.379778 4.263667 3.667412 4.342863 19 C 10.375949 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380382 6.405417 6.522581 6.142142 6.763100 22 C 9.260050 7.483839 7.588116 7.339694 7.878682 23 C 9.258159 7.670880 7.619604 7.537170 7.927584 24 C 8.369491 6.824744 6.587486 6.593316 6.867890 25 C 7.391722 5.626510 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121834 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399756 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125512 5.740500 5.870767 4.948528 5.668805 37 H 8.625923 6.561962 6.816668 6.309085 7.040211 38 H 10.099611 8.346819 8.550952 8.270921 8.856914 39 H 8.616857 7.279911 6.927671 7.069044 7.210605 40 H 6.838871 5.136543 4.613823 4.607243 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069893 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479464 7.760305 32 H 6.769544 7.948970 7.063362 8.907681 7.160214 33 H 5.721092 7.615801 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866041 44 H 3.376297 5.132743 5.001086 9.872148 6.121533 45 H 2.554506 3.921223 3.532263 8.118611 4.475735 46 H 2.763839 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480351 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911985 6.702078 27 C 8.692669 9.599125 9.350889 8.127895 7.044135 28 C 10.075422 10.981998 10.709319 9.464472 8.405340 29 C 10.838693 11.844919 11.698456 10.508243 9.367753 30 C 10.322948 11.429221 11.445691 10.350149 9.120512 31 C 8.969666 10.099872 10.177892 9.134803 7.873271 32 H 7.943715 8.392722 8.114955 7.343080 6.834487 33 H 9.099041 10.063888 10.120578 9.215975 8.157989 34 H 5.100224 5.994688 5.839510 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287172 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655639 7.380576 6.398147 42 H 11.915962 12.911128 12.735730 11.524930 10.406452 43 H 11.054720 12.213196 12.312601 11.262889 10.000608 44 H 7.088346 8.245436 8.554778 7.776745 6.540912 45 H 5.419366 6.517936 6.812134 6.091214 4.901697 46 H 6.433014 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815997 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178340 7.192344 33 H 3.149599 3.674751 4.083373 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049172 10.624131 12.009227 12.842782 12.380976 39 H 8.133355 8.164127 9.446259 10.582471 10.566459 40 H 5.880847 6.106274 7.444992 8.456444 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028790 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851140 8.754382 8.538557 5.212288 5.205248 37 H 9.142099 8.406936 9.278338 5.630279 6.814946 38 H 11.035544 9.153113 10.906474 7.019326 8.938877 39 H 9.428661 7.389111 9.489461 5.009790 8.078518 40 H 7.113424 6.462167 7.567543 2.739444 5.624335 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957992 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095746 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406779 6.246592 2.638697 3.062198 47 H 4.424135 8.587783 6.821958 3.869894 2.512084 48 H 3.062224 7.870172 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801047 10.081889 7.314883 5.415150 42 H 11.087599 12.242168 13.914301 11.557619 9.474976 43 H 9.723906 11.167444 13.133736 11.531396 9.223022 44 H 6.023358 7.103436 9.054736 8.290151 6.096485 45 H 4.826317 5.526124 7.338601 6.660512 4.587282 46 H 5.802898 6.868024 8.444693 6.372236 4.036920 47 H 5.371066 6.958165 8.858623 7.544344 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550728 5.128712 4.541504 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506838767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3502 3355. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000130 0.000000611 0.000000366 2 9 0.000000389 0.000001072 0.000000701 3 9 -0.000000367 0.000000415 -0.000000092 4 8 -0.000000056 -0.000000110 -0.000000122 5 7 0.000000522 -0.000000182 0.000000585 6 7 0.000000751 -0.000000560 0.000000153 7 7 0.000001104 -0.000000461 0.000000471 8 7 -0.000000036 0.000000013 -0.000000181 9 7 -0.000000420 -0.000002123 -0.000001143 10 6 0.000000857 -0.000000702 0.000000294 11 6 0.000000905 -0.000000203 0.000000504 12 6 0.000000578 0.000000193 0.000000285 13 6 0.000000084 0.000000363 0.000000274 14 6 -0.000000135 0.000000580 0.000000147 15 6 -0.000000666 0.000000877 -0.000000033 16 6 -0.000000391 0.000000443 0.000000108 17 6 -0.000000146 0.000000277 -0.000000008 18 6 -0.000000194 -0.000000069 -0.000000102 19 6 -0.000000634 -0.000001584 -0.000001195 20 6 -0.000000186 -0.000000492 -0.000000464 21 6 -0.000000069 -0.000000758 -0.000000207 22 6 -0.000000027 -0.000001168 -0.000000603 23 6 -0.000000191 -0.000001432 -0.000000672 24 6 -0.000000502 -0.000001144 -0.000000615 25 6 -0.000000301 -0.000000756 -0.000000586 26 6 -0.000000026 0.000000572 0.000000187 27 6 -0.000000143 0.000000360 0.000000050 28 6 -0.000000267 0.000000657 0.000000046 29 6 -0.000000008 0.000000953 0.000000343 30 6 0.000000119 0.000001116 0.000000624 31 6 0.000000030 0.000000967 0.000000441 32 1 0.000000965 -0.000001103 0.000000192 33 1 0.000000892 0.000000269 0.000000662 34 1 -0.000000169 -0.000000091 -0.000000126 35 1 -0.000000013 0.000001003 0.000000348 36 1 -0.000000043 0.000000199 0.000000073 37 1 0.000000056 -0.000000566 -0.000000154 38 1 -0.000000073 -0.000001258 -0.000000563 39 1 -0.000000624 -0.000001304 -0.000000978 40 1 -0.000000477 -0.000000616 -0.000000588 41 1 -0.000000320 0.000000114 -0.000000126 42 1 -0.000000093 0.000001120 0.000000403 43 1 0.000000234 0.000001429 0.000000744 44 1 0.000000572 0.000000473 0.000000611 45 1 0.000000470 0.000000023 0.000000314 46 1 -0.000000721 0.000000558 -0.000000263 47 1 -0.000000727 0.000001029 -0.000000078 48 1 -0.000000634 0.000000996 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000054 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 22 67 DE= 3.18D-12 DEPred=-9.70D-12 R=-3.28D-01 Trust test=-3.28D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00287 0.00323 0.00415 0.00587 Eigenvalues --- 0.00795 0.00959 0.01142 0.01469 0.01638 Eigenvalues --- 0.01810 0.01921 0.02047 0.02080 0.02087 Eigenvalues --- 0.02139 0.02152 0.02174 0.02190 0.02193 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02295 0.02312 0.02419 Eigenvalues --- 0.02497 0.02532 0.03277 0.04677 0.04702 Eigenvalues --- 0.04887 0.05193 0.05516 0.05568 0.05588 Eigenvalues --- 0.05842 0.06052 0.06750 0.06933 0.07441 Eigenvalues --- 0.07591 0.08579 0.08628 0.09789 0.12785 Eigenvalues --- 0.15293 0.15669 0.15735 0.15905 0.15966 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16024 Eigenvalues --- 0.16030 0.16118 0.16293 0.16779 0.18326 Eigenvalues --- 0.18996 0.19374 0.21092 0.21976 0.22070 Eigenvalues --- 0.22324 0.23056 0.23254 0.23459 0.23971 Eigenvalues --- 0.24146 0.24619 0.24741 0.24995 0.25040 Eigenvalues --- 0.25109 0.25290 0.25826 0.26109 0.26880 Eigenvalues --- 0.27847 0.29551 0.30028 0.31110 0.31693 Eigenvalues --- 0.33041 0.34077 0.34455 0.34510 0.34584 Eigenvalues --- 0.34703 0.34755 0.34837 0.35347 0.35411 Eigenvalues --- 0.35422 0.35476 0.35496 0.35519 0.35617 Eigenvalues --- 0.35859 0.35962 0.36021 0.36705 0.37182 Eigenvalues --- 0.40316 0.40538 0.41320 0.42256 0.42462 Eigenvalues --- 0.43028 0.44345 0.45505 0.46050 0.46745 Eigenvalues --- 0.46947 0.47007 0.47648 0.47896 0.48108 Eigenvalues --- 0.48380 0.49068 0.49531 0.51346 0.52092 Eigenvalues --- 0.52710 0.54309 0.54541 0.56670 0.59751 Eigenvalues --- 0.64420 0.68330 1.26703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.33391969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72373018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.094032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815519 2.800094 3 9 0 2.387999 9.358637 -0.035179 4 8 0 1.080970 8.426202 4.480683 5 7 0 1.111594 11.204812 5.090105 6 7 0 2.123540 10.932247 5.938798 7 7 0 2.689390 12.625393 4.551732 8 7 0 -0.489882 7.380832 6.490548 9 7 0 3.765746 4.211900 11.969810 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465917 12.211263 4.272118 12 6 0 -0.110280 10.434046 5.116550 13 6 0 -0.055154 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456411 16 6 0 -1.476256 7.894449 5.808795 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115476 6.359748 10.059213 22 6 0 0.815408 5.786023 10.908552 23 6 0 2.015124 5.281615 10.386991 24 6 0 2.268625 5.359729 9.011277 25 6 0 1.327937 5.932821 8.170694 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185948 9.288716 1.978975 28 6 0 1.300795 9.718912 0.666414 29 6 0 0.337342 10.504860 0.054681 30 6 0 -0.781147 10.868671 0.796916 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864035 6.076399 33 1 0 0.809937 12.608155 3.509834 34 1 0 0.896687 7.978658 5.329823 35 1 0 -2.211443 8.977896 4.142849 36 1 0 -2.733970 7.070131 8.957617 37 1 0 -1.029378 6.766278 10.479658 38 1 0 0.623639 5.733388 11.974780 39 1 0 3.196954 4.969100 8.608397 40 1 0 1.518746 5.986938 7.104755 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461069 10.822326 -0.974533 43 1 0 -1.567677 11.481686 0.370862 44 1 0 -0.941758 11.084269 4.839886 45 1 0 -0.250782 10.109823 6.149147 46 1 0 -0.486063 6.498854 3.638395 47 1 0 -2.261379 6.517989 3.635962 48 1 0 -1.366081 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634099 4.241136 4.792783 0.000000 5 N 5.441713 3.878012 5.595187 2.844821 0.000000 6 N 5.932557 5.178544 6.183413 3.081123 1.348557 7 N 7.627057 5.317505 5.639352 4.497251 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375934 9 N 9.342717 12.683197 13.134187 9.003077 10.162465 10 C 7.212739 5.836311 6.158348 4.061084 2.081102 11 C 6.590351 4.010534 5.247907 3.810298 1.344467 12 C 4.083900 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519321 4.972457 5.920387 18 C 2.540604 6.347054 8.769553 4.067628 5.338472 19 C 8.183046 11.567440 12.235305 7.969157 9.163721 20 C 3.979620 7.630077 9.466300 4.743877 6.049298 21 C 4.695143 8.722195 10.823931 6.068089 7.047863 22 C 6.069150 9.946577 11.619030 6.954032 7.956464 23 C 6.759138 10.210599 11.197446 6.756149 7.997352 24 C 6.292589 9.301207 9.891608 5.598220 7.132974 25 C 4.977820 7.982344 8.955239 4.460283 6.109887 26 C 5.261053 2.372395 3.624049 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911413 6.799215 4.784353 3.123217 33 H 6.770923 3.402652 5.061301 4.301713 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843760 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036194 6.844092 37 H 4.418988 8.735108 11.356082 6.572414 7.302851 38 H 6.765738 10.809892 12.668644 7.976334 8.807573 39 H 7.118188 9.739641 9.727993 5.785064 7.457293 40 H 4.922090 7.360915 7.943715 3.609351 5.608101 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146284 2.310780 6.150720 3.359431 2.072051 45 H 3.494623 3.840855 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622920 5.177452 47 H 3.462094 4.386235 6.569876 3.940320 5.954644 48 H 4.608882 3.467644 4.877595 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177855 11.268242 7.627242 0.000000 10 C 1.320834 1.357194 5.737810 9.955384 0.000000 11 C 2.201402 1.321580 5.663890 11.337261 2.085684 12 C 2.431923 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286448 14 C 4.606665 5.891342 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031013 8.037046 2.305437 7.755987 7.346729 18 C 5.243600 7.367133 1.377548 6.858368 6.549689 19 C 8.245454 10.393311 6.482126 1.162500 9.107789 20 C 5.632266 7.869115 2.461146 5.389699 6.856534 21 C 6.549715 8.801018 3.730705 4.829857 7.730521 22 C 7.272777 9.523547 4.875034 3.508365 8.346570 23 C 7.192206 9.404039 5.085670 2.591193 8.173179 24 C 6.365072 8.535482 4.248329 3.508817 7.347638 25 C 5.532505 7.729227 2.867768 4.830918 6.648155 26 C 4.016768 4.363155 4.421263 11.334532 4.646432 27 C 4.388675 4.473570 5.177134 11.499835 4.768896 28 C 5.472397 5.046932 6.526384 12.812882 5.613641 29 C 6.164089 5.500206 7.201683 13.904158 6.285853 30 C 5.905945 5.406417 6.683360 13.777532 6.192905 31 C 4.901075 4.857246 5.358596 12.559023 5.422572 32 H 2.100242 2.150325 6.358952 9.661402 1.081913 33 H 3.230183 2.148998 6.156224 12.280273 3.145784 34 H 3.255720 5.040968 1.904535 8.155329 4.397418 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901059 8.926679 3.349461 7.712917 8.201051 37 H 6.922110 9.126816 4.072067 5.633704 8.127093 38 H 8.106228 10.337732 5.833593 3.491101 9.148768 39 H 6.621035 8.679457 4.888200 3.492274 7.483195 40 H 5.116768 7.208149 2.520869 5.645222 6.209104 41 H 4.180592 4.546506 4.919687 10.691037 4.575853 42 H 7.111261 6.225438 8.275001 14.905525 7.110308 43 H 6.702900 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955166 4.079746 10.964756 4.116326 45 H 2.521515 4.186221 2.760637 9.208589 3.749921 46 H 5.635323 6.960759 2.985411 9.629150 6.663782 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932346 4.175694 11.318303 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782716 4.811490 3.912241 4.669194 18 C 6.670131 4.379786 4.263670 3.667413 4.342862 19 C 10.375935 8.958931 8.918266 8.913417 9.256381 20 C 7.387265 5.359615 5.275729 4.929672 5.473852 21 C 8.380423 6.405454 6.522602 6.142149 6.763094 22 C 9.260083 7.483869 7.588133 7.339699 7.878678 23 C 9.258149 7.670882 7.619605 7.537172 7.927588 24 C 8.369438 6.824719 6.587470 6.593313 6.867901 25 C 7.391669 5.626481 5.332364 5.231771 5.558160 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725341 3.582787 2.532741 3.619712 3.661233 28 C 4.386363 4.722951 3.806979 4.766704 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092828 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211452 6.628631 7.627908 33 H 1.081161 2.855710 3.586410 4.860486 5.904842 34 H 4.399740 2.662405 1.921861 2.469287 3.061165 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125527 5.740511 5.870770 4.948527 5.668798 37 H 8.626002 6.562026 6.816704 6.309098 7.040201 38 H 10.099669 8.346865 8.550978 8.270929 8.856907 39 H 8.616770 7.279865 6.927641 7.069037 7.210621 40 H 6.838775 5.136483 4.613783 4.607234 4.787306 41 H 4.020796 3.824282 2.724741 3.859920 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056874 43 H 4.995475 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809742 4.220780 45 H 3.299447 1.091384 2.176330 2.732749 4.175980 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158130 3.762431 2.485272 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755405 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760308 32 H 6.769538 7.948967 7.063353 8.907653 7.160200 33 H 5.721095 7.615819 7.214217 11.288829 8.079677 34 H 2.422264 4.169647 3.154449 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737472 2.728304 4.581500 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376304 5.132759 5.001097 9.872152 6.121542 45 H 2.554507 3.921235 3.532272 8.118614 4.475743 46 H 2.763839 4.791487 4.182291 8.565369 5.077942 47 H 2.689287 4.480340 4.393029 9.430390 5.579091 48 H 3.434349 5.703658 5.399135 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029681 9.069763 9.021352 7.911969 6.702060 27 C 8.692686 9.599140 9.350889 8.127878 7.044116 28 C 10.075439 10.982013 10.709318 9.464456 8.405322 29 C 10.838711 11.844935 11.698456 10.508227 9.367736 30 C 10.322966 11.429237 11.445692 10.350134 9.120496 31 C 8.969686 10.099889 10.177893 9.134788 7.873254 32 H 7.943749 8.392748 8.114930 7.343004 6.834414 33 H 9.099084 10.063922 10.120570 9.215928 8.157942 34 H 5.100242 5.994703 5.839511 4.721664 3.527317 35 H 6.800818 8.069982 8.397361 7.540805 6.166297 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147921 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035130 8.655638 7.380558 6.398126 42 H 11.915979 12.911143 12.735730 11.524914 10.406436 43 H 11.054740 12.213213 12.312603 11.262875 10.000593 44 H 7.088386 8.245469 8.554784 7.776724 6.540888 45 H 5.419408 6.517970 6.812139 6.091190 4.901668 46 H 6.433008 7.420050 7.299395 6.144411 4.914542 47 H 6.774075 7.930508 8.086625 7.124361 5.812865 48 H 7.825881 8.928164 8.927566 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615581 5.598586 6.415541 7.178363 7.192362 33 H 3.149582 3.674722 4.083345 4.072503 3.594061 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335320 9.139583 10.509401 11.159080 10.518875 38 H 10.049198 10.624155 12.009251 12.842807 12.381002 39 H 8.133325 8.164096 9.446228 10.582442 10.566431 40 H 5.880809 6.106235 7.444956 8.456410 8.301184 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732262 5.437746 5.220764 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460276 0.000000 33 H 3.094277 4.161989 0.000000 34 H 4.431066 5.028781 4.975151 0.000000 35 H 2.829673 7.117553 4.765315 3.473882 0.000000 36 H 7.851143 8.754380 8.538578 5.212291 5.205247 37 H 9.142135 8.407011 9.278418 5.630310 6.814960 38 H 11.035570 9.153169 10.906532 7.019348 8.938885 39 H 9.428633 7.388992 9.489381 5.009762 8.078510 40 H 7.113391 6.462047 7.567455 2.739395 5.624325 41 H 3.368912 5.261427 4.239373 3.170840 4.520487 42 H 3.389608 7.958017 4.839467 6.929728 6.060681 43 H 2.135774 7.981638 4.095744 6.552525 4.572886 44 H 2.807000 5.154147 2.675762 3.642079 2.556319 45 H 4.104640 4.599776 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246575 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062220 7.870180 5.725850 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305334 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801077 10.081912 7.314850 5.415108 42 H 11.087599 12.242200 13.914326 11.557590 9.474944 43 H 9.723910 11.167479 13.133762 11.531368 9.222992 44 H 6.023375 7.103503 9.054785 8.290109 6.096434 45 H 4.826329 5.526195 7.338651 6.660467 4.587221 46 H 5.802893 6.868012 8.444685 6.372259 4.036951 47 H 5.371054 6.958136 8.858602 7.544373 5.157896 48 H 6.700401 8.105628 9.917234 8.081470 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404354 47 H 4.891465 6.869913 5.981671 4.903239 4.822849 48 H 3.550729 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507722636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000034 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000031 0.000000624 0.000000293 2 9 0.000000330 0.000001089 0.000000695 3 9 -0.000000391 0.000000448 -0.000000102 4 8 -0.000000112 -0.000000050 -0.000000300 5 7 0.000000496 -0.000000096 0.000000301 6 7 0.000000903 -0.000000588 0.000000360 7 7 0.000000866 -0.000000538 0.000000437 8 7 -0.000000302 0.000000052 -0.000000179 9 7 -0.000000546 -0.000002042 -0.000001253 10 6 0.000000891 -0.000000802 0.000000273 11 6 0.000000947 -0.000000003 0.000000624 12 6 0.000000559 0.000000002 0.000000304 13 6 0.000000132 0.000000533 0.000000174 14 6 -0.000000126 0.000000546 0.000000191 15 6 -0.000000589 0.000000842 -0.000000017 16 6 -0.000000058 0.000000438 0.000000063 17 6 -0.000000049 0.000000289 -0.000000014 18 6 -0.000000132 -0.000000179 0.000000062 19 6 -0.000000114 -0.000001926 -0.000000740 20 6 -0.000000201 -0.000000507 -0.000000312 21 6 -0.000000086 -0.000000658 -0.000000502 22 6 -0.000000140 -0.000001078 -0.000000595 23 6 -0.000000461 -0.000001283 -0.000000748 24 6 -0.000000552 -0.000001119 -0.000000951 25 6 -0.000000439 -0.000000778 -0.000000550 26 6 0.000000009 0.000000553 0.000000214 27 6 -0.000000139 0.000000378 0.000000010 28 6 -0.000000268 0.000000587 0.000000183 29 6 -0.000000004 0.000000987 0.000000304 30 6 0.000000142 0.000001120 0.000000548 31 6 0.000000088 0.000000946 0.000000500 32 1 0.000000970 -0.000001091 0.000000185 33 1 0.000000898 0.000000232 0.000000694 34 1 -0.000000220 -0.000000176 0.000000029 35 1 -0.000000037 0.000000987 0.000000334 36 1 0.000000039 0.000000173 0.000000105 37 1 0.000000091 -0.000000499 -0.000000161 38 1 -0.000000008 -0.000001244 -0.000000500 39 1 -0.000000591 -0.000001379 -0.000000940 40 1 -0.000000521 -0.000000635 -0.000000600 41 1 -0.000000321 0.000000136 -0.000000154 42 1 -0.000000090 0.000001116 0.000000410 43 1 0.000000213 0.000001434 0.000000750 44 1 0.000000607 0.000000490 0.000000525 45 1 0.000000488 0.000000060 0.000000413 46 1 -0.000000754 0.000000572 -0.000000277 47 1 -0.000000759 0.000001016 -0.000000077 48 1 -0.000000629 0.000001018 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000619 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 0.000000053 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 22 68 DE= 1.82D-12 DEPred=-2.09D-11 R=-8.69D-02 Trust test=-8.69D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00319 0.00437 0.00494 Eigenvalues --- 0.00806 0.00969 0.01154 0.01464 0.01637 Eigenvalues --- 0.01809 0.01923 0.02051 0.02080 0.02089 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02262 0.02270 0.02293 0.02312 0.02421 Eigenvalues --- 0.02497 0.02539 0.03278 0.04682 0.04700 Eigenvalues --- 0.04944 0.05170 0.05519 0.05568 0.05594 Eigenvalues --- 0.05862 0.06055 0.06751 0.06928 0.07438 Eigenvalues --- 0.07698 0.08587 0.08630 0.09800 0.12781 Eigenvalues --- 0.15241 0.15679 0.15752 0.15910 0.15965 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16027 Eigenvalues --- 0.16028 0.16119 0.16268 0.16785 0.18464 Eigenvalues --- 0.19013 0.19344 0.20959 0.22048 0.22211 Eigenvalues --- 0.22400 0.23070 0.23255 0.23483 0.23961 Eigenvalues --- 0.24151 0.24623 0.24740 0.25002 0.25044 Eigenvalues --- 0.25111 0.25300 0.25822 0.26209 0.26843 Eigenvalues --- 0.27835 0.29549 0.30020 0.31090 0.31700 Eigenvalues --- 0.33065 0.34040 0.34454 0.34510 0.34579 Eigenvalues --- 0.34720 0.34748 0.34843 0.35349 0.35421 Eigenvalues --- 0.35422 0.35473 0.35495 0.35519 0.35620 Eigenvalues --- 0.35856 0.35964 0.36017 0.36724 0.37178 Eigenvalues --- 0.40372 0.40540 0.41374 0.42394 0.42455 Eigenvalues --- 0.43031 0.44369 0.45516 0.46038 0.46734 Eigenvalues --- 0.46952 0.47037 0.47636 0.47888 0.48109 Eigenvalues --- 0.48382 0.49114 0.49491 0.51521 0.52079 Eigenvalues --- 0.52765 0.54344 0.54571 0.56675 0.59736 Eigenvalues --- 0.64383 0.68344 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.83576257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73702542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55961 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57803 0.00000 0.00000 0.00001 0.00001 2.57804 D16 0.53799 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54224 0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60330 0.00000 0.00000 0.00002 0.00002 -0.60329 D19 -2.64334 0.00000 0.00000 0.00002 0.00002 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00001 0.00001 0.92864 D31 3.04467 0.00000 0.00000 0.00001 0.00001 3.04468 D32 -1.12491 -0.00000 0.00000 0.00001 0.00001 -1.12490 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05679 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13812 0.00000 0.00000 0.00001 0.00001 -1.13811 D37 0.97792 -0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01167 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0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.858702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388012 9.358654 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969810 10 6 0 3.042726 11.808923 5.576653 11 6 0 1.465891 12.211281 4.272131 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359799 10.059218 22 6 0 0.815431 5.786072 10.908557 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327913 5.932766 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438533 2.108586 32 1 0 4.000727 11.864051 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029332 6.766375 10.479666 38 1 0 0.623681 5.733478 11.974792 39 1 0 3.196908 4.969000 8.608384 40 1 0 1.518703 5.986844 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 -0.941766 11.084258 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366064 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348558 7 N 7.627048 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162473 10 C 7.212737 5.836304 6.158332 4.061089 2.081102 11 C 6.590338 4.010526 5.247918 3.810314 1.344467 12 C 4.083891 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598237 7.133015 25 C 4.977817 7.982358 8.955256 4.460303 6.109931 26 C 5.261051 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911404 6.799191 4.784354 3.123217 33 H 6.770905 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844084 37 H 4.418990 8.735073 11.356055 6.572382 7.302782 38 H 6.765740 10.809867 12.668623 7.976311 8.807523 39 H 7.118184 9.739665 9.728023 5.785095 7.457361 40 H 4.922084 7.360943 7.943749 3.609396 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433813 44 H 4.146268 2.310781 6.150721 3.359431 2.072050 45 H 3.494616 3.840859 6.765598 2.718806 2.043684 46 H 4.204256 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337276 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107810 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549680 8.800981 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365124 8.535544 4.248331 3.508818 7.347701 25 C 5.532559 7.729288 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473574 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040984 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901060 8.926670 3.349461 7.712913 8.201050 37 H 6.922043 9.126740 4.072057 5.633705 8.127022 38 H 8.106179 10.337677 5.833587 3.491101 9.148715 39 H 6.621117 8.679555 4.888205 3.492273 7.483295 40 H 5.116864 7.208253 2.520878 5.645223 6.209211 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225430 8.275001 14.905526 7.110290 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635319 6.960769 2.985407 9.629143 6.663784 47 H 6.634474 7.915125 3.468624 10.540268 7.739109 48 H 6.076570 6.932348 4.175691 11.318298 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782706 4.811487 3.912241 4.669199 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375948 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380385 6.405419 6.522582 6.142142 6.763100 22 C 9.260052 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369487 6.824742 6.587485 6.593316 6.867891 25 C 7.391719 5.626508 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211450 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625928 6.561966 6.816670 6.309086 7.040210 38 H 10.099615 8.346821 8.550954 8.270921 8.856914 39 H 8.616852 7.279908 6.927669 7.069043 7.210606 40 H 6.838865 5.136539 4.613820 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995468 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769545 7.948972 7.063363 8.907680 7.160214 33 H 5.721092 7.615803 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132744 5.001086 9.872148 6.121533 45 H 2.554507 3.921224 3.532264 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434350 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127894 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508242 9.367752 30 C 10.322949 11.429222 11.445691 10.350148 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873270 32 H 7.943718 8.392724 8.114954 7.343076 6.834484 33 H 9.099044 10.063890 10.120577 9.215972 8.157986 34 H 5.100225 5.994689 5.839510 4.721678 3.527337 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380575 6.398145 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776743 6.540910 45 H 5.419368 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192344 33 H 3.149597 3.674749 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139553 10.509372 11.159049 10.518843 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133353 8.164125 9.446257 10.582470 10.566457 40 H 5.880844 6.106272 7.444990 8.456442 8.301214 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956012 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028790 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538559 5.212289 5.205248 37 H 9.142101 8.406942 9.278343 5.630281 6.814947 38 H 11.035545 9.153117 10.906477 7.019328 8.938877 39 H 9.428659 7.389104 9.489456 5.009788 8.078518 40 H 7.113422 6.462160 7.567537 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095744 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314881 5.415148 42 H 11.087599 12.242170 13.914302 11.557617 9.474974 43 H 9.723907 11.167446 13.133738 11.531394 9.223020 44 H 6.023359 7.103439 9.054738 8.290147 6.096481 45 H 4.826318 5.526128 7.338604 6.660508 4.587277 46 H 5.802897 6.868023 8.444693 6.372238 4.036922 47 H 5.371065 6.958163 8.858623 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506809334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000033 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000054 0.000000629 0.000000391 2 9 0.000000406 0.000001067 0.000000702 3 9 -0.000000356 0.000000410 -0.000000101 4 8 -0.000000075 -0.000000131 -0.000000091 5 7 0.000000698 -0.000000262 0.000000786 6 7 0.000000565 -0.000000471 -0.000000075 7 7 0.000001291 -0.000000322 0.000000437 8 7 -0.000000125 0.000000028 -0.000000174 9 7 -0.000000538 -0.000002053 -0.000001251 10 6 0.000000828 -0.000000820 0.000000414 11 6 0.000000641 -0.000000382 0.000000516 12 6 0.000000689 0.000000307 0.000000284 13 6 0.000000094 0.000000375 0.000000288 14 6 -0.000000151 0.000000573 0.000000132 15 6 -0.000000678 0.000000886 -0.000000030 16 6 -0.000000223 0.000000361 0.000000199 17 6 -0.000000161 0.000000274 0.000000022 18 6 -0.000000137 -0.000000029 -0.000000260 19 6 -0.000000213 -0.000001839 -0.000000811 20 6 -0.000000179 -0.000000501 -0.000000448 21 6 -0.000000103 -0.000000743 -0.000000251 22 6 -0.000000234 -0.000001079 -0.000000538 23 6 -0.000000325 -0.000001353 -0.000000805 24 6 -0.000000494 -0.000001110 -0.000000849 25 6 -0.000000345 -0.000000721 -0.000000619 26 6 -0.000000049 0.000000579 0.000000173 27 6 -0.000000154 0.000000356 0.000000074 28 6 -0.000000267 0.000000664 0.000000032 29 6 -0.000000015 0.000000964 0.000000336 30 6 0.000000115 0.000001109 0.000000653 31 6 0.000000036 0.000000951 0.000000431 32 1 0.000001003 -0.000001082 0.000000195 33 1 0.000000894 0.000000311 0.000000623 34 1 -0.000000165 -0.000000070 -0.000000151 35 1 -0.000000015 0.000001014 0.000000340 36 1 -0.000000051 0.000000197 0.000000075 37 1 0.000000074 -0.000000579 -0.000000148 38 1 -0.000000054 -0.000001276 -0.000000512 39 1 -0.000000577 -0.000001329 -0.000000964 40 1 -0.000000472 -0.000000625 -0.000000551 41 1 -0.000000322 0.000000116 -0.000000125 42 1 -0.000000090 0.000001119 0.000000401 43 1 0.000000235 0.000001428 0.000000743 44 1 0.000000561 0.000000453 0.000000611 45 1 0.000000458 0.000000027 0.000000272 46 1 -0.000000717 0.000000560 -0.000000262 47 1 -0.000000726 0.000001026 -0.000000080 48 1 -0.000000634 0.000000992 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000060 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 69 DE= -2.36D-11 DEPred=-1.86D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00285 0.00326 0.00414 0.00603 Eigenvalues --- 0.00793 0.00958 0.01140 0.01473 0.01639 Eigenvalues --- 0.01810 0.01922 0.02048 0.02080 0.02087 Eigenvalues --- 0.02139 0.02152 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02296 0.02317 0.02419 Eigenvalues --- 0.02497 0.02532 0.03277 0.04678 0.04703 Eigenvalues --- 0.04884 0.05194 0.05516 0.05568 0.05587 Eigenvalues --- 0.05836 0.06052 0.06752 0.06924 0.07442 Eigenvalues --- 0.07583 0.08586 0.08637 0.09788 0.12789 Eigenvalues --- 0.15300 0.15683 0.15742 0.15917 0.15970 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16026 Eigenvalues --- 0.16030 0.16119 0.16299 0.16782 0.18295 Eigenvalues --- 0.19010 0.19358 0.21091 0.21953 0.22068 Eigenvalues --- 0.22322 0.23062 0.23258 0.23455 0.23968 Eigenvalues --- 0.24140 0.24586 0.24742 0.24998 0.25042 Eigenvalues --- 0.25112 0.25308 0.25827 0.26133 0.26871 Eigenvalues --- 0.27853 0.29550 0.30045 0.31113 0.31701 Eigenvalues --- 0.33021 0.34063 0.34454 0.34508 0.34580 Eigenvalues --- 0.34700 0.34764 0.34838 0.35349 0.35415 Eigenvalues --- 0.35421 0.35477 0.35494 0.35526 0.35596 Eigenvalues --- 0.35815 0.35964 0.36024 0.36761 0.37178 Eigenvalues --- 0.40310 0.40562 0.41389 0.42353 0.42461 Eigenvalues --- 0.43027 0.44347 0.45519 0.45928 0.46711 Eigenvalues --- 0.46947 0.46993 0.47660 0.47900 0.48108 Eigenvalues --- 0.48386 0.49045 0.49488 0.51422 0.52052 Eigenvalues --- 0.52767 0.54310 0.54519 0.56678 0.59775 Eigenvalues --- 0.64522 0.68323 1.26846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.12267446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72653050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.350841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815520 2.800093 3 9 0 2.387998 9.358635 -0.035180 4 8 0 1.080969 8.426203 4.480683 5 7 0 1.111594 11.204812 5.090105 6 7 0 2.123538 10.932248 5.938801 7 7 0 2.689395 12.625388 4.551733 8 7 0 -0.489882 7.380833 6.490548 9 7 0 3.765747 4.211901 11.969810 10 6 0 3.042738 11.808907 5.576663 11 6 0 1.465922 12.211260 4.272117 12 6 0 -0.110280 10.434048 5.116549 13 6 0 -0.055154 9.193709 4.184745 14 6 0 -1.353016 8.343201 4.379389 15 6 0 -1.366648 7.119368 3.456411 16 6 0 -1.476256 7.894450 5.808796 17 6 0 -2.183983 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115478 6.359743 10.059212 22 6 0 0.815406 5.786018 10.908551 23 6 0 2.015125 5.281616 10.386991 24 6 0 2.268628 5.359735 9.011278 25 6 0 1.327940 5.932827 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288716 1.978975 28 6 0 1.300794 9.718911 0.666413 29 6 0 0.337341 10.504858 0.054680 30 6 0 -0.781148 10.868670 0.796915 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864032 6.076406 33 1 0 0.809945 12.608150 3.509830 34 1 0 0.896686 7.978659 5.329823 35 1 0 -2.211444 8.977897 4.142850 36 1 0 -2.733969 7.070131 8.957618 37 1 0 -1.029382 6.766268 10.479657 38 1 0 0.623635 5.733378 11.974779 39 1 0 3.196960 4.969111 8.608398 40 1 0 1.518751 5.986948 7.104756 41 1 0 1.958567 8.674407 2.424214 42 1 0 0.461068 10.822324 -0.974535 43 1 0 -1.567677 11.481685 0.370861 44 1 0 -0.941758 11.084272 4.839884 45 1 0 -0.250784 10.109825 6.149146 46 1 0 -0.486065 6.498855 3.638395 47 1 0 -2.261380 6.517990 3.635963 48 1 0 -1.366083 7.427764 2.408087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917009 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241135 4.792783 0.000000 5 N 5.441713 3.878014 5.595187 2.844820 0.000000 6 N 5.932555 5.178546 6.183417 3.081123 1.348557 7 N 7.627057 5.317509 5.639352 4.497248 2.190282 8 N 2.553689 5.261009 7.401285 2.756798 4.375932 9 N 9.342718 12.683199 13.134187 9.003078 10.162464 10 C 7.212737 5.836314 6.158353 4.061083 2.081102 11 C 6.590352 4.010537 5.247904 3.810294 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002849 5.874922 2.437505 3.842946 15 C 3.712520 3.805992 5.594898 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930195 4.262861 17 C 1.713002 6.334371 9.519321 4.972457 5.920387 18 C 2.540604 6.347055 8.769553 4.067628 5.338471 19 C 8.183047 11.567441 12.235305 7.969158 9.163720 20 C 3.979620 7.630078 9.466300 4.743877 6.049297 21 C 4.695143 8.722198 10.823932 6.068091 7.047866 22 C 6.069150 9.946580 11.619031 6.954034 7.956467 23 C 6.759138 10.210600 11.197445 6.756150 7.997351 24 C 6.292589 9.301207 9.891605 5.598219 7.132969 25 C 4.977820 7.982343 8.955236 4.460281 6.109882 26 C 5.261053 2.372395 3.624050 2.357579 3.009884 27 C 6.418431 3.621596 2.346622 2.648299 3.654598 28 C 7.588265 4.075449 1.343147 4.033369 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602609 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911416 6.799222 4.784352 3.123217 33 H 6.770926 3.402655 5.061294 4.301708 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843760 2.286316 6.225413 3.355366 4.110843 36 H 2.447637 7.245064 10.599161 6.036193 6.844092 37 H 4.418987 8.735112 11.356084 6.572417 7.302857 38 H 6.765738 10.809896 12.668646 7.976336 8.807578 39 H 7.118188 9.739639 9.727989 5.785062 7.457285 40 H 4.922091 7.360912 7.943711 3.609346 5.608092 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364794 2.554701 4.507724 5.765582 5.433822 44 H 4.146287 2.310780 6.150719 3.359431 2.072051 45 H 3.494623 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471172 2.622921 5.177452 47 H 3.462093 4.386235 6.569876 3.940321 5.954644 48 H 4.608881 3.467643 4.877595 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432120 0.000000 9 N 9.177853 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955379 0.000000 11 C 2.201402 1.321580 5.663889 11.337259 2.085684 12 C 2.431922 3.599885 3.369584 10.035233 3.470369 13 C 3.293317 4.409497 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475510 10.044097 5.724267 15 C 5.734258 6.925856 3.169080 10.357259 6.777162 16 C 4.712073 6.427646 1.304424 8.888075 5.983157 17 C 6.031010 8.037046 2.305437 7.755987 7.346726 18 C 5.243597 7.367131 1.377548 6.858368 6.549686 19 C 8.245451 10.393307 6.482127 1.162500 9.107784 20 C 5.632263 7.869112 2.461146 5.389699 6.856530 21 C 6.549716 8.801020 3.730705 4.829857 7.730521 22 C 7.272778 9.523547 4.875034 3.508366 8.346569 23 C 7.192203 9.404035 5.085670 2.591194 8.173174 24 C 6.365066 8.535473 4.248328 3.508818 7.347628 25 C 5.532498 7.729218 2.867767 4.830918 6.648146 26 C 4.016771 4.363156 4.421263 11.334533 4.646435 27 C 4.388679 4.473570 5.177134 11.499835 4.768899 28 C 5.472401 5.046934 6.526384 12.812882 5.613645 29 C 6.164093 5.500209 7.201683 13.904158 6.285859 30 C 5.905949 5.406421 6.683360 13.777533 6.192910 31 C 4.901078 4.857249 5.358597 12.559024 5.422575 32 H 2.100242 2.150325 6.358948 9.661395 1.081913 33 H 3.230183 2.148998 6.156223 12.280271 3.145784 34 H 3.255719 5.040965 1.904534 8.155330 4.397416 35 H 5.083011 6.122876 3.320554 10.940879 6.138148 36 H 6.901056 8.926678 3.349462 7.712918 8.201048 37 H 6.922114 9.126822 4.072068 5.633704 8.127097 38 H 8.106231 10.337736 5.833594 3.491101 9.148770 39 H 6.621026 8.679443 4.888199 3.492274 7.483182 40 H 5.116757 7.208136 2.520868 5.645223 6.209090 41 H 4.180596 4.546504 4.919686 10.691037 4.575855 42 H 7.111266 6.225441 8.275001 14.905525 7.110314 43 H 6.702903 6.075394 7.445080 14.691182 6.961564 44 H 3.259872 3.955166 4.079748 10.964759 4.116326 45 H 2.521513 4.186220 2.760638 9.208592 3.749920 46 H 5.635323 6.960758 2.985411 9.629151 6.663781 47 H 6.634474 7.915120 3.468626 10.540272 7.739108 48 H 6.076579 6.932346 4.175694 11.318304 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380373 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207154 4.782718 4.811491 3.912241 4.669193 18 C 6.670130 4.379787 4.263671 3.667413 4.342862 19 C 10.375933 8.958933 8.918267 8.913418 9.256382 20 C 7.387264 5.359617 5.275730 4.929672 5.473852 21 C 8.380427 6.405459 6.522604 6.142149 6.763094 22 C 9.260085 7.483873 7.588136 7.339700 7.878678 23 C 9.258147 7.670884 7.619606 7.537172 7.927589 24 C 8.369432 6.824718 6.587469 6.593313 6.867902 25 C 7.391662 5.626479 5.332363 5.231771 5.558161 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725339 3.582787 2.532741 3.619712 3.661233 28 C 4.386362 4.722951 3.806979 4.766704 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392972 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457197 5.211452 6.628630 7.627909 33 H 1.081161 2.855711 3.586408 4.860486 5.904840 34 H 4.399737 2.662406 1.921861 2.469286 3.061166 35 H 4.898405 2.735573 2.167468 1.093475 2.153836 36 H 8.125529 5.740513 5.870771 4.948527 5.668797 37 H 8.626009 6.562033 6.816708 6.309099 7.040200 38 H 10.099674 8.346870 8.550981 8.270930 8.856906 39 H 8.616760 7.279861 6.927639 7.069037 7.210623 40 H 6.838764 5.136478 4.613779 4.607234 4.787309 41 H 4.020792 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718342 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091383 2.176330 2.732748 4.175980 46 H 6.069879 4.220415 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863164 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719437 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942243 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748976 10.280311 6.755405 27 C 4.868144 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896950 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214855 7.958870 12.718922 9.087944 31 C 4.528004 6.853197 6.606906 11.479465 7.760309 32 H 6.769535 7.948963 7.063348 8.907646 7.160195 33 H 5.721095 7.615822 7.214217 11.288828 8.079677 34 H 2.422264 4.169647 3.154448 7.092795 3.767674 35 H 2.118899 4.261974 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737471 2.728304 4.581501 2.162681 38 H 6.862880 5.066006 4.646190 2.674068 3.406717 39 H 6.183391 5.881643 4.632055 2.674495 3.407323 40 H 3.779966 4.033674 2.685932 4.590964 2.151840 41 H 4.884847 7.125357 6.264159 9.745235 6.892267 42 H 7.638013 10.050834 9.621923 13.914192 10.608679 43 H 6.515194 8.777079 8.662188 13.614419 9.866044 44 H 3.376306 5.132763 5.001100 9.872154 6.121545 45 H 2.554507 3.921236 3.532273 8.118617 4.475745 46 H 2.763839 4.791486 4.182291 8.565370 5.077942 47 H 2.689287 4.480339 4.393029 9.430390 5.579091 48 H 3.434349 5.703657 5.399134 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029683 9.069765 9.021353 7.911968 6.702058 27 C 8.692688 9.599142 9.350889 8.127876 7.044114 28 C 10.075441 10.982014 10.709318 9.464454 8.405320 29 C 10.838712 11.844936 11.698456 10.508226 9.367734 30 C 10.322969 11.429240 11.445693 10.350133 9.120495 31 C 8.969688 10.099891 10.177894 9.134787 7.873253 32 H 7.943748 8.392746 8.114924 7.342993 6.834403 33 H 9.099088 10.063926 10.120569 9.215922 8.157936 34 H 5.100243 5.994705 5.839512 4.721662 3.527316 35 H 6.800819 8.069983 8.397361 7.540804 6.166297 36 H 2.928252 4.248900 5.272172 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403367 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243332 9.035131 8.655637 7.380556 6.398124 42 H 11.915981 12.911145 12.735730 11.524912 10.406434 43 H 11.054742 12.213215 12.312603 11.262874 10.000592 44 H 7.088392 8.245474 8.554787 7.776723 6.540888 45 H 5.419413 6.517975 6.812142 6.091190 4.901667 46 H 6.433007 7.420049 7.299395 6.144412 4.914544 47 H 6.774073 7.930507 8.086625 7.124363 5.812867 48 H 7.825880 8.928164 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615584 5.598591 6.415547 7.178369 7.192368 33 H 3.149579 3.674717 4.083339 4.072499 3.594060 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053816 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335323 9.139585 10.509404 11.159083 10.518879 38 H 10.049201 10.624158 12.009253 12.842809 12.381005 39 H 8.133323 8.164092 9.446225 10.582439 10.566428 40 H 5.880806 6.106231 7.444952 8.456407 8.301181 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220763 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231865 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460280 0.000000 33 H 3.094277 4.161989 0.000000 34 H 4.431066 5.028779 4.975147 0.000000 35 H 2.829674 7.117553 4.765317 3.473882 0.000000 36 H 7.851144 8.754375 8.538582 5.212291 5.205246 37 H 9.142139 8.407013 9.278427 5.630313 6.814961 38 H 11.035573 9.153170 10.906538 7.019351 8.938886 39 H 9.428631 7.388977 9.489371 5.009759 8.078509 40 H 7.113388 6.462032 7.567445 2.739391 5.624324 41 H 3.368912 5.261431 4.239366 3.170839 4.520487 42 H 3.389608 7.958024 4.839464 6.929728 6.060682 43 H 2.135774 7.981643 4.095746 6.552525 4.572887 44 H 2.807000 5.154146 2.675764 3.642080 2.556321 45 H 4.104640 4.599775 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246572 2.638702 3.062198 47 H 4.424134 8.587782 6.821950 3.869897 2.512085 48 H 3.062220 7.870182 5.725848 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305331 0.000000 38 H 4.707831 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763614 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801079 10.081914 7.314846 5.415104 42 H 11.087600 12.242203 13.914328 11.557586 9.474940 43 H 9.723911 11.167483 13.133766 11.531366 9.222989 44 H 6.023378 7.103511 9.054792 8.290107 6.096430 45 H 4.826330 5.526202 7.338658 6.660465 4.587217 46 H 5.802893 6.868011 8.444684 6.372261 4.036954 47 H 5.371053 6.958133 8.858600 7.544376 5.157899 48 H 6.700401 8.105627 9.917234 8.081472 5.697097 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891464 6.869913 5.981671 4.903240 4.822848 48 H 3.550729 5.128708 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507441007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000036 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000600 0.000000306 2 9 0.000000341 0.000001080 0.000000708 3 9 -0.000000392 0.000000449 -0.000000108 4 8 -0.000000088 -0.000000062 -0.000000366 5 7 0.000000443 -0.000000017 0.000000257 6 7 0.000000993 -0.000000645 0.000000446 7 7 0.000000748 -0.000000581 0.000000406 8 7 -0.000000273 0.000000019 -0.000000138 9 7 -0.000000521 -0.000002060 -0.000001232 10 6 0.000000901 -0.000000784 0.000000262 11 6 0.000001012 0.000000050 0.000000600 12 6 0.000000558 -0.000000062 0.000000259 13 6 0.000000166 0.000000559 0.000000184 14 6 -0.000000112 0.000000498 0.000000186 15 6 -0.000000596 0.000000865 0.000000002 16 6 -0.000000163 0.000000502 -0.000000021 17 6 -0.000000017 0.000000315 -0.000000063 18 6 -0.000000123 -0.000000228 0.000000204 19 6 -0.000000184 -0.000001878 -0.000000805 20 6 -0.000000207 -0.000000492 -0.000000327 21 6 -0.000000051 -0.000000665 -0.000000571 22 6 -0.000000104 -0.000001088 -0.000000616 23 6 -0.000000484 -0.000001275 -0.000000743 24 6 -0.000000570 -0.000001115 -0.000000935 25 6 -0.000000470 -0.000000773 -0.000000490 26 6 0.000000023 0.000000552 0.000000202 27 6 -0.000000120 0.000000373 -0.000000009 28 6 -0.000000297 0.000000592 0.000000204 29 6 0.000000034 0.000000982 0.000000289 30 6 0.000000145 0.000001119 0.000000556 31 6 0.000000042 0.000000954 0.000000504 32 1 0.000000963 -0.000001093 0.000000182 33 1 0.000000929 0.000000220 0.000000737 34 1 -0.000000239 -0.000000188 0.000000093 35 1 -0.000000036 0.000001014 0.000000330 36 1 0.000000042 0.000000165 0.000000102 37 1 0.000000091 -0.000000497 -0.000000148 38 1 0.000000001 -0.000001243 -0.000000508 39 1 -0.000000595 -0.000001384 -0.000000929 40 1 -0.000000510 -0.000000648 -0.000000613 41 1 -0.000000334 0.000000145 -0.000000152 42 1 -0.000000090 0.000001115 0.000000412 43 1 0.000000207 0.000001436 0.000000750 44 1 0.000000588 0.000000499 0.000000512 45 1 0.000000472 0.000000063 0.000000443 46 1 -0.000000745 0.000000576 -0.000000276 47 1 -0.000000757 0.000001015 -0.000000078 48 1 -0.000000627 0.000001020 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000622 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 0.000000066 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 22 70 DE= 4.09D-12 DEPred=-2.35D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00321 0.00438 0.00497 Eigenvalues --- 0.00807 0.00969 0.01153 0.01468 0.01638 Eigenvalues --- 0.01809 0.01923 0.02051 0.02080 0.02089 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02243 Eigenvalues --- 0.02262 0.02270 0.02294 0.02318 0.02421 Eigenvalues --- 0.02497 0.02540 0.03276 0.04684 0.04702 Eigenvalues --- 0.04941 0.05165 0.05518 0.05568 0.05594 Eigenvalues --- 0.05859 0.06058 0.06754 0.06924 0.07439 Eigenvalues --- 0.07708 0.08587 0.08634 0.09802 0.12782 Eigenvalues --- 0.15243 0.15681 0.15756 0.15913 0.15965 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16025 Eigenvalues --- 0.16030 0.16117 0.16268 0.16785 0.18434 Eigenvalues --- 0.19019 0.19332 0.20953 0.22047 0.22209 Eigenvalues --- 0.22391 0.23075 0.23255 0.23485 0.23957 Eigenvalues --- 0.24134 0.24608 0.24740 0.25003 0.25047 Eigenvalues --- 0.25109 0.25300 0.25823 0.26237 0.26821 Eigenvalues --- 0.27842 0.29548 0.30036 0.31095 0.31716 Eigenvalues --- 0.33071 0.34005 0.34453 0.34509 0.34577 Eigenvalues --- 0.34718 0.34764 0.34845 0.35350 0.35421 Eigenvalues --- 0.35425 0.35475 0.35494 0.35521 0.35622 Eigenvalues --- 0.35841 0.35969 0.36018 0.36767 0.37190 Eigenvalues --- 0.40390 0.40540 0.41385 0.42451 0.42473 Eigenvalues --- 0.43027 0.44376 0.45513 0.46034 0.46749 Eigenvalues --- 0.46949 0.46995 0.47641 0.47881 0.48107 Eigenvalues --- 0.48398 0.49118 0.49441 0.51498 0.52042 Eigenvalues --- 0.52819 0.54352 0.54574 0.56692 0.59745 Eigenvalues --- 0.64450 0.68384 1.26867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.94199893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74090084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.479041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976950 6.695877 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358655 -0.035172 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689364 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969811 10 6 0 3.042727 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272132 12 6 0 -0.110283 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456405 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277410 8.050791 18 6 0 -0.864778 7.031653 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281610 10.386991 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327912 5.932765 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185955 9.288723 1.978979 28 6 0 1.300804 9.718924 0.666419 29 6 0 0.337349 10.504869 0.054686 30 6 0 -0.781143 10.868674 0.796919 31 6 0 -0.894114 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070129 8.957616 37 1 0 -1.029332 6.766376 10.479666 38 1 0 0.623681 5.733480 11.974792 39 1 0 3.196908 4.968999 8.608384 40 1 0 1.518702 5.986843 7.104740 41 1 0 1.958576 8.674417 2.424218 42 1 0 0.461078 10.822339 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 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6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235308 7.969158 9.163727 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946560 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997356 24 C 6.292586 9.301220 9.891625 5.598238 7.133015 25 C 4.977817 7.982358 8.955257 4.460304 6.109932 26 C 5.261051 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911404 6.799191 4.784354 3.123217 33 H 6.770906 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036192 6.844085 37 H 4.418990 8.735072 11.356054 6.572381 7.302780 38 H 6.765740 10.809866 12.668623 7.976311 8.807522 39 H 7.118184 9.739666 9.728024 5.785096 7.457362 40 H 4.922084 7.360944 7.943750 3.609397 5.608184 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310782 6.150721 3.359431 2.072050 45 H 3.494617 3.840859 6.765598 2.718806 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177454 47 H 3.462103 4.386236 6.569879 3.940319 5.954645 48 H 4.608887 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357254 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031015 8.037040 2.305437 7.755985 7.346730 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461146 5.389698 6.856544 21 C 6.549679 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192216 9.404055 5.085669 2.591194 8.173195 24 C 6.365124 8.535544 4.248332 3.508818 7.347701 25 C 5.532559 7.729288 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499837 4.768884 28 C 5.472378 5.046932 6.526385 12.812884 5.613625 29 C 6.164073 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100243 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083014 6.122874 3.320554 10.940879 6.138149 36 H 6.901061 8.926671 3.349461 7.712912 8.201051 37 H 6.922042 9.126738 4.072057 5.633705 8.127021 38 H 8.106177 10.337676 5.833587 3.491101 9.148714 39 H 6.621117 8.679556 4.888205 3.492273 7.483295 40 H 5.116865 7.208254 2.520878 5.645223 6.209211 41 H 4.180576 4.546515 4.919689 10.691040 4.575844 42 H 7.111244 6.225430 8.275001 14.905526 7.110290 43 H 6.702888 6.075377 7.445079 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635319 6.960769 2.985408 9.629144 6.663783 47 H 6.634473 7.915125 3.468625 10.540269 7.739109 48 H 6.076569 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375947 8.958929 8.918266 8.913417 9.256378 20 C 7.387267 5.359609 5.275727 4.929672 5.473852 21 C 8.380384 6.405418 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369488 6.824742 6.587485 6.593316 6.867891 25 C 7.391719 5.626509 5.332383 5.231775 5.558149 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082116 4.350931 5.121833 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211449 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668804 37 H 8.625926 6.561965 6.816669 6.309086 7.040210 38 H 10.099614 8.346820 8.550953 8.270921 8.856914 39 H 8.616852 7.279908 6.927669 7.069044 7.210607 40 H 6.838866 5.136540 4.613821 4.607243 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995468 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783240 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845204 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087942 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769545 7.948972 7.063363 8.907679 7.160214 33 H 5.721092 7.615804 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914193 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001086 9.872147 6.121533 45 H 2.554507 3.921225 3.532264 8.118609 4.475735 46 H 2.763838 4.791490 4.182291 8.565364 5.077941 47 H 2.689289 4.480349 4.393034 9.430388 5.579094 48 H 3.434349 5.703662 5.399135 10.233650 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127895 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405340 29 C 10.838694 11.844920 11.698456 10.508243 9.367753 30 C 10.322948 11.429222 11.445691 10.350149 9.120511 31 C 8.969667 10.099873 10.177892 9.134803 7.873270 32 H 7.943717 8.392723 8.114953 7.343076 6.834484 33 H 9.099043 10.063889 10.120577 9.215972 8.157987 34 H 5.100225 5.994689 5.839511 4.721679 3.527337 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287172 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380576 6.398146 42 H 11.915963 12.911129 12.735730 11.524930 10.406452 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088347 8.245436 8.554778 7.776743 6.540910 45 H 5.419367 6.517937 6.812133 6.091212 4.901695 46 H 6.433014 7.420054 7.299390 6.144397 4.914527 47 H 6.774092 7.930521 8.086624 7.124345 5.812848 48 H 7.825883 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192344 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049174 10.624132 12.009228 12.842783 12.380977 39 H 8.133354 8.164126 9.446258 10.582471 10.566458 40 H 5.880845 6.106272 7.444991 8.456443 8.301215 41 H 2.147091 1.082845 2.147909 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220770 47 H 4.003936 4.722988 5.635000 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117555 4.765312 3.473882 0.000000 36 H 7.851140 8.754385 8.538560 5.212289 5.205248 37 H 9.142100 8.406941 9.278341 5.630281 6.814946 38 H 11.035545 9.153116 10.906476 7.019328 8.938877 39 H 9.428660 7.389104 9.489456 5.009789 8.078518 40 H 7.113423 6.462161 7.567538 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095744 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025016 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314882 5.415148 42 H 11.087599 12.242169 13.914302 11.557618 9.474975 43 H 9.723907 11.167445 13.133737 11.531395 9.223020 44 H 6.023360 7.103438 9.054737 8.290148 6.096482 45 H 4.826319 5.526127 7.338603 6.660508 4.587278 46 H 5.802897 6.868023 8.444693 6.372239 4.036923 47 H 5.371064 6.958164 8.858623 7.544348 5.157860 48 H 6.700407 8.105634 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056017 4.762065 4.404353 47 H 4.891466 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506638797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000038 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3162 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 0.000000602 0.000000422 2 9 0.000000395 0.000001067 0.000000718 3 9 -0.000000369 0.000000415 -0.000000091 4 8 -0.000000024 -0.000000150 -0.000000132 5 7 0.000000444 -0.000000255 0.000000678 6 7 0.000000792 -0.000000590 0.000000158 7 7 0.000001157 -0.000000535 0.000000579 8 7 -0.000000008 0.000000007 -0.000000225 9 7 -0.000000499 -0.000002079 -0.000001217 10 6 0.000000841 -0.000000586 0.000000190 11 6 0.000000939 -0.000000155 0.000000454 12 6 0.000000601 0.000000203 0.000000245 13 6 0.000000089 0.000000354 0.000000310 14 6 -0.000000130 0.000000555 0.000000152 15 6 -0.000000695 0.000000896 -0.000000019 16 6 -0.000000411 0.000000420 0.000000123 17 6 -0.000000195 0.000000304 -0.000000025 18 6 -0.000000202 -0.000000063 -0.000000094 19 6 -0.000000358 -0.000001744 -0.000000941 20 6 -0.000000163 -0.000000492 -0.000000463 21 6 -0.000000103 -0.000000743 -0.000000245 22 6 -0.000000197 -0.000001083 -0.000000556 23 6 -0.000000250 -0.000001404 -0.000000734 24 6 -0.000000496 -0.000001127 -0.000000798 25 6 -0.000000337 -0.000000720 -0.000000618 26 6 -0.000000047 0.000000588 0.000000170 27 6 -0.000000118 0.000000347 0.000000044 28 6 -0.000000285 0.000000681 0.000000015 29 6 0.000000006 0.000000950 0.000000349 30 6 0.000000133 0.000001102 0.000000646 31 6 0.000000006 0.000000974 0.000000406 32 1 0.000000941 -0.000001116 0.000000192 33 1 0.000000870 0.000000291 0.000000641 34 1 -0.000000182 -0.000000070 -0.000000111 35 1 -0.000000006 0.000001028 0.000000341 36 1 -0.000000044 0.000000200 0.000000061 37 1 0.000000088 -0.000000568 -0.000000144 38 1 -0.000000052 -0.000001255 -0.000000521 39 1 -0.000000594 -0.000001342 -0.000000974 40 1 -0.000000472 -0.000000647 -0.000000565 41 1 -0.000000326 0.000000117 -0.000000113 42 1 -0.000000092 0.000001118 0.000000409 43 1 0.000000232 0.000001427 0.000000746 44 1 0.000000555 0.000000476 0.000000606 45 1 0.000000461 0.000000020 0.000000312 46 1 -0.000000707 0.000000560 -0.000000260 47 1 -0.000000716 0.000001031 -0.000000083 48 1 -0.000000631 0.000000992 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000618 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 0.000000047 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 22 71 DE= 8.64D-12 DEPred=-2.48D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00318 0.00417 0.00548 Eigenvalues --- 0.00797 0.00963 0.01152 0.01470 0.01638 Eigenvalues --- 0.01810 0.01923 0.02048 0.02080 0.02090 Eigenvalues --- 0.02139 0.02153 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02295 0.02318 0.02419 Eigenvalues --- 0.02497 0.02535 0.03278 0.04682 0.04704 Eigenvalues --- 0.04901 0.05190 0.05517 0.05570 0.05590 Eigenvalues --- 0.05858 0.06060 0.06755 0.06936 0.07441 Eigenvalues --- 0.07660 0.08580 0.08636 0.09801 0.12792 Eigenvalues --- 0.15301 0.15684 0.15758 0.15916 0.15969 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16024 Eigenvalues --- 0.16032 0.16121 0.16309 0.16781 0.18436 Eigenvalues --- 0.19005 0.19359 0.21019 0.22031 0.22096 Eigenvalues --- 0.22341 0.23071 0.23254 0.23453 0.23963 Eigenvalues --- 0.24130 0.24600 0.24745 0.25000 0.25042 Eigenvalues --- 0.25115 0.25309 0.25827 0.26164 0.26839 Eigenvalues --- 0.27857 0.29553 0.30064 0.31134 0.31708 Eigenvalues --- 0.33034 0.34099 0.34455 0.34510 0.34587 Eigenvalues --- 0.34713 0.34762 0.34839 0.35350 0.35421 Eigenvalues --- 0.35426 0.35479 0.35495 0.35526 0.35614 Eigenvalues --- 0.35858 0.35967 0.36047 0.36777 0.37187 Eigenvalues --- 0.40336 0.40562 0.41379 0.42390 0.42466 Eigenvalues --- 0.43023 0.44367 0.45514 0.45958 0.46732 Eigenvalues --- 0.46943 0.47002 0.47652 0.47924 0.48117 Eigenvalues --- 0.48385 0.49091 0.49514 0.51475 0.52048 Eigenvalues --- 0.52727 0.54328 0.54526 0.56696 0.59794 Eigenvalues --- 0.64656 0.68361 1.26879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.87470427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76823506D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.282985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358644 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932243 5.938797 7 7 0 2.689385 12.625396 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211903 11.969810 10 6 0 3.042735 11.808907 5.576661 11 6 0 1.465912 12.211267 4.272126 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193706 4.184744 14 6 0 -1.353015 8.343198 4.379386 15 6 0 -1.366645 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808793 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864779 7.031655 7.769283 19 6 0 2.980463 4.691933 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115468 6.359766 10.059214 22 6 0 0.815416 5.786042 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268617 5.359713 9.011274 25 6 0 1.327929 5.932804 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185950 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504863 0.054683 30 6 0 -0.781146 10.868672 0.796917 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864031 6.076400 33 1 0 0.809930 12.608161 3.509846 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733969 7.070127 8.957615 37 1 0 -1.029363 6.766311 10.479660 38 1 0 0.623654 5.733421 11.974784 39 1 0 3.196940 4.969071 8.608392 40 1 0 1.518732 5.986908 7.104749 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822331 -0.974531 43 1 0 -1.567676 11.481686 0.370863 44 1 0 -0.941760 11.084266 4.839885 45 1 0 -0.250786 10.109819 6.149147 46 1 0 -0.486061 6.498853 3.638392 47 1 0 -2.261376 6.517986 3.635957 48 1 0 -1.366078 7.427762 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917006 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441712 3.878012 5.595186 2.844823 0.000000 6 N 5.932557 5.178544 6.183407 3.081120 1.348558 7 N 7.627055 5.317506 5.639353 4.497254 2.190283 8 N 2.553689 5.261006 7.401287 2.756797 4.375932 9 N 9.342717 12.683195 13.134186 9.003075 10.162461 10 C 7.212738 5.836312 6.158344 4.061084 2.081102 11 C 6.590349 4.010535 5.247911 3.810303 1.344467 12 C 4.083899 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805990 5.594901 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262861 17 C 1.713002 6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347052 8.769554 4.067627 5.338468 19 C 8.183046 11.567438 12.235305 7.969156 9.163716 20 C 3.979620 7.630075 9.466300 4.743876 6.049293 21 C 4.695144 8.722187 10.823925 6.068082 7.047846 22 C 6.069150 9.946570 11.619025 6.954026 7.956449 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891612 5.598224 7.132981 25 C 4.977819 7.982347 8.955244 4.460288 6.109897 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588266 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911413 6.799209 4.784351 3.123217 33 H 6.770920 3.402654 5.061311 4.301719 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242178 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447638 7.245061 10.599162 6.036193 6.844089 37 H 4.418988 8.735095 11.356073 6.572402 7.302824 38 H 6.765738 10.809881 12.668636 7.976325 8.807551 39 H 7.118187 9.739647 9.728002 5.785072 7.457309 40 H 4.922088 7.360923 7.943726 3.609364 5.608124 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204252 4.648603 5.471175 2.622919 5.177452 47 H 3.462095 4.386234 6.569878 3.940320 5.954645 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177850 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470369 13 C 3.293314 4.409498 2.965170 10.001244 4.286447 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983158 17 C 6.031011 8.037043 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549687 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549696 8.800999 3.730703 4.829858 7.730501 22 C 7.272760 9.523529 4.875032 3.508366 8.346552 23 C 7.192200 9.404035 5.085670 2.591194 8.173174 24 C 6.365080 8.535493 4.248329 3.508818 7.347648 25 C 5.532515 7.729239 2.867769 4.830918 6.648167 26 C 4.016765 4.363157 4.421262 11.334530 4.646431 27 C 4.388670 4.473571 5.177134 11.499834 4.768893 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164086 5.500207 7.201682 13.904156 6.285851 30 C 5.905944 5.406418 6.683359 13.777531 6.192904 31 C 4.901073 4.857248 5.358595 12.559021 5.422571 32 H 2.100242 2.150325 6.358950 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255717 5.040969 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926675 3.349461 7.712916 8.201049 37 H 6.922082 9.126785 4.072064 5.633705 8.127063 38 H 8.106204 10.337706 5.833591 3.491102 9.148741 39 H 6.621053 8.679479 4.888202 3.492274 7.483217 40 H 5.116793 7.208176 2.520872 5.645223 6.209131 41 H 4.180586 4.546507 4.919687 10.691036 4.575849 42 H 7.111258 6.225439 8.275000 14.905523 7.110305 43 H 6.702899 6.075391 7.445078 14.691178 6.961559 44 H 3.259874 3.955164 4.079745 10.964754 4.116326 45 H 2.521517 4.186221 2.760635 9.208587 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634473 7.915122 3.468626 10.540272 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207150 4.782714 4.811490 3.912241 4.669195 18 C 6.670128 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958928 8.918264 8.913417 9.256382 20 C 7.387261 5.359612 5.275727 4.929672 5.473853 21 C 8.380406 6.405441 6.522594 6.142146 6.763097 22 C 9.260066 7.483857 7.588127 7.339697 7.878681 23 C 9.258145 7.670879 7.619603 7.537171 7.927589 24 C 8.369447 6.824724 6.587473 6.593314 6.867900 25 C 7.391680 5.626488 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661235 28 C 4.386367 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399742 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625974 6.562005 6.816692 6.309094 7.040205 38 H 10.099645 8.346848 8.550969 8.270926 8.856911 39 H 8.616790 7.279876 6.927648 7.069039 7.210619 40 H 6.838800 5.136500 4.613794 4.607237 4.787301 41 H 4.020800 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347040 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732748 4.175979 46 H 6.069883 4.220413 2.783238 2.168476 1.092512 47 H 6.834532 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942241 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511037 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528003 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907648 7.160196 33 H 5.721095 7.615815 7.214214 11.288826 8.079673 34 H 2.422264 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825910 2.737476 2.728303 4.581501 2.162681 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779968 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376304 5.132758 5.001095 9.872149 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182292 8.565370 5.077944 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703659 5.399135 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702064 27 C 8.692680 9.599134 9.350888 8.127882 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844929 11.698455 10.508231 9.367740 30 C 10.322959 11.429231 11.445690 10.350137 9.120499 31 C 8.969678 10.099882 10.177891 9.134791 7.873258 32 H 7.943730 8.392729 8.114925 7.343015 6.834426 33 H 9.099067 10.063907 10.120567 9.215937 8.157952 34 H 5.100235 5.994697 5.839509 4.721667 3.527322 35 H 6.800816 8.069980 8.397361 7.540806 6.166299 36 H 2.928256 4.248902 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380562 6.398132 42 H 11.915973 12.911137 12.735728 11.524918 10.406440 43 H 11.054732 12.213206 12.312600 11.262877 10.000596 44 H 7.088374 8.245458 8.554781 7.776729 6.540895 45 H 5.419393 6.517958 6.812136 6.091196 4.901676 46 H 6.433012 7.420053 7.299396 6.144409 4.914540 47 H 6.774081 7.930514 8.086626 7.124358 5.812861 48 H 7.825882 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415536 7.178359 7.192360 33 H 3.149589 3.674732 4.083354 4.072511 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335308 9.139572 10.509391 11.159069 10.518863 38 H 10.049189 10.624147 12.009242 12.842798 12.380992 39 H 8.133333 8.164104 9.446237 10.582450 10.566438 40 H 5.880820 6.106246 7.444967 8.456420 8.301193 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732263 5.437746 5.220763 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923649 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765316 3.473883 0.000000 36 H 7.851142 8.754378 8.538574 5.212290 5.205247 37 H 9.142122 8.406980 9.278391 5.630299 6.814955 38 H 11.035560 9.153141 10.906509 7.019340 8.938882 39 H 9.428640 7.389015 9.489399 5.009769 8.078512 40 H 7.113400 6.462075 7.567478 2.739409 5.624328 41 H 3.368912 5.261421 4.239382 3.170841 4.520488 42 H 3.389608 7.958013 4.839476 6.929729 6.060680 43 H 2.135774 7.981636 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675758 3.642079 2.556319 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406777 6.246580 2.638702 3.062198 47 H 4.424134 8.587781 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725856 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305343 0.000000 38 H 4.707836 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314858 5.415120 42 H 11.087599 12.242189 13.914317 11.557597 9.474953 43 H 9.723909 11.167467 13.133753 11.531375 9.223000 44 H 6.023373 7.103483 9.054769 8.290120 6.096449 45 H 4.826326 5.526171 7.338634 6.660480 4.587239 46 H 5.802895 6.868017 8.444690 6.372255 4.036944 47 H 5.371057 6.958145 8.858610 7.544367 5.157886 48 H 6.700403 8.105630 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772332 0.000000 46 H 3.490487 6.392854 6.056010 4.762065 4.404353 47 H 4.891466 6.869914 5.981670 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508661258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000675 0.000000241 2 9 0.000000315 0.000001112 0.000000678 3 9 -0.000000392 0.000000441 -0.000000083 4 8 -0.000000154 -0.000000008 -0.000000165 5 7 0.000000704 -0.000000005 0.000000259 6 7 0.000000799 -0.000000633 0.000000356 7 7 0.000000807 -0.000000489 0.000000378 8 7 -0.000000222 0.000000010 -0.000000042 9 7 -0.000000430 -0.000002112 -0.000001142 10 6 0.000000905 -0.000000834 0.000000335 11 6 0.000000887 -0.000000017 0.000000544 12 6 0.000000484 0.000000091 0.000000372 13 6 0.000000072 0.000000401 0.000000146 14 6 -0.000000148 0.000000608 0.000000167 15 6 -0.000000591 0.000000823 -0.000000054 16 6 -0.000000163 0.000000472 0.000000030 17 6 0.000000031 0.000000224 0.000000009 18 6 -0.000000115 -0.000000149 -0.000000014 19 6 -0.000000377 -0.000001768 -0.000000979 20 6 -0.000000231 -0.000000500 -0.000000348 21 6 -0.000000041 -0.000000688 -0.000000432 22 6 -0.000000104 -0.000001103 -0.000000566 23 6 -0.000000394 -0.000001309 -0.000000770 24 6 -0.000000499 -0.000001160 -0.000000822 25 6 -0.000000433 -0.000000778 -0.000000522 26 6 0.000000030 0.000000551 0.000000223 27 6 -0.000000173 0.000000400 0.000000023 28 6 -0.000000225 0.000000583 0.000000155 29 6 -0.000000042 0.000000975 0.000000339 30 6 0.000000119 0.000001143 0.000000533 31 6 0.000000143 0.000000928 0.000000494 32 1 0.000001001 -0.000001099 0.000000206 33 1 0.000000930 0.000000196 0.000000738 34 1 -0.000000186 -0.000000155 -0.000000099 35 1 -0.000000025 0.000000937 0.000000358 36 1 0.000000007 0.000000190 0.000000099 37 1 0.000000080 -0.000000510 -0.000000159 38 1 -0.000000018 -0.000001240 -0.000000535 39 1 -0.000000618 -0.000001356 -0.000000948 40 1 -0.000000510 -0.000000627 -0.000000602 41 1 -0.000000311 0.000000120 -0.000000161 42 1 -0.000000094 0.000001122 0.000000400 43 1 0.000000226 0.000001433 0.000000744 44 1 0.000000625 0.000000462 0.000000579 45 1 0.000000503 0.000000050 0.000000387 46 1 -0.000000756 0.000000556 -0.000000275 47 1 -0.000000752 0.000001026 -0.000000072 48 1 -0.000000634 0.000001013 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000034 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 22 72 DE= 1.36D-12 DEPred=-9.28D-12 R=-1.47D-01 Trust test=-1.47D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00294 0.00318 0.00431 0.00495 Eigenvalues --- 0.00806 0.00969 0.01158 0.01466 0.01637 Eigenvalues --- 0.01809 0.01923 0.02050 0.02080 0.02090 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02294 0.02317 0.02421 Eigenvalues --- 0.02497 0.02539 0.03280 0.04685 0.04703 Eigenvalues --- 0.04934 0.05176 0.05519 0.05571 0.05593 Eigenvalues --- 0.05878 0.06064 0.06756 0.06933 0.07438 Eigenvalues --- 0.07739 0.08585 0.08637 0.09810 0.12792 Eigenvalues --- 0.15300 0.15684 0.15759 0.15916 0.15967 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16023 Eigenvalues --- 0.16032 0.16122 0.16289 0.16786 0.18506 Eigenvalues --- 0.19022 0.19341 0.20951 0.22049 0.22192 Eigenvalues --- 0.22377 0.23079 0.23266 0.23482 0.23953 Eigenvalues --- 0.24128 0.24600 0.24743 0.25003 0.25048 Eigenvalues --- 0.25111 0.25300 0.25824 0.26238 0.26813 Eigenvalues --- 0.27852 0.29552 0.30043 0.31129 0.31716 Eigenvalues --- 0.33084 0.34059 0.34456 0.34510 0.34584 Eigenvalues --- 0.34724 0.34770 0.34842 0.35350 0.35421 Eigenvalues --- 0.35427 0.35478 0.35495 0.35522 0.35631 Eigenvalues --- 0.35873 0.35974 0.36024 0.36773 0.37233 Eigenvalues --- 0.40379 0.40555 0.41370 0.42425 0.42464 Eigenvalues --- 0.43030 0.44380 0.45513 0.46050 0.46750 Eigenvalues --- 0.46955 0.47024 0.47648 0.47916 0.48110 Eigenvalues --- 0.48391 0.49161 0.49490 0.51482 0.52053 Eigenvalues --- 0.52791 0.54343 0.54582 0.56693 0.59779 Eigenvalues --- 0.64638 0.68376 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.06839524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75447267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57804 0.00000 0.00000 0.00001 0.00001 2.57805 D16 0.53800 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54225 0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60330 0.00000 0.00000 0.00001 0.00001 -0.60328 D19 -2.64333 0.00000 0.00000 0.00001 0.00001 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 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0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.367548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815511 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689362 12.625418 4.551742 8 7 0 -0.489881 7.380822 6.490544 9 7 0 3.765739 4.211888 11.969810 10 6 0 3.042725 11.808923 5.576654 11 6 0 1.465890 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786075 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359667 9.011268 25 6 0 1.327911 5.932763 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864051 6.076386 33 1 0 0.809899 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329822 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733965 7.070133 8.957617 37 1 0 -1.029329 6.766380 10.479667 38 1 0 0.623684 5.733483 11.974792 39 1 0 3.196905 4.968994 8.608383 40 1 0 1.518700 5.986838 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109814 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261365 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441704 3.878007 5.595182 2.844826 0.000000 6 N 5.932556 5.178539 6.183392 3.081119 1.348558 7 N 7.627047 5.317495 5.639355 4.497266 2.190282 8 N 2.553689 5.261007 7.401288 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162474 10 C 7.212736 5.836304 6.158331 4.061088 2.081102 11 C 6.590337 4.010526 5.247920 3.810315 1.344467 12 C 4.083890 3.009822 5.825651 2.419678 1.444906 13 C 4.031209 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712528 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722174 10.823916 6.068070 7.047824 22 C 6.069151 9.946560 11.619017 6.954016 7.956432 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891625 5.598238 7.133017 25 C 4.977817 7.982359 8.955257 4.460304 6.109934 26 C 5.261050 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000490 6.911404 6.799190 4.784354 3.123217 33 H 6.770904 3.402643 5.061333 4.301734 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844083 37 H 4.418990 8.735071 11.356053 6.572380 7.302777 38 H 6.765740 10.809865 12.668622 7.976309 8.807520 39 H 7.118184 9.739666 9.728025 5.785097 7.457365 40 H 4.922084 7.360944 7.943751 3.609399 5.608187 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364788 2.554701 4.507724 5.765582 5.433814 44 H 4.146267 2.310781 6.150721 3.359431 2.072049 45 H 3.494614 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462105 4.386236 6.569879 3.940318 5.954645 48 H 4.608888 3.467647 4.877597 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268266 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409502 2.965171 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734253 6.925861 3.169078 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037038 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393332 6.482126 1.162500 9.107810 20 C 5.632272 7.869121 2.461145 5.389698 6.856544 21 C 6.549678 8.800978 3.730699 4.829858 7.730483 22 C 7.272748 9.523515 4.875029 3.508366 8.346541 23 C 7.192217 9.404056 5.085669 2.591194 8.173196 24 C 6.365126 8.535547 4.248331 3.508818 7.347704 25 C 5.532562 7.729291 2.867772 4.830918 6.648221 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904159 6.285837 30 C 5.905932 5.406408 6.683360 13.777533 6.192891 31 C 4.901065 4.857240 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040984 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901059 8.926668 3.349461 7.712913 8.201049 37 H 6.922038 9.126735 4.072057 5.633705 8.127017 38 H 8.106175 10.337673 5.833587 3.491101 9.148711 39 H 6.621121 8.679561 4.888206 3.492273 7.483300 40 H 5.116869 7.208258 2.520878 5.645223 6.209216 41 H 4.180575 4.546516 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905526 7.110290 43 H 6.702888 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207141 4.782705 4.811487 3.912241 4.669199 18 C 6.670128 4.379778 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380382 6.405417 6.522581 6.142142 6.763100 22 C 9.260050 7.483839 7.588116 7.339694 7.878682 23 C 9.258159 7.670879 7.619603 7.537170 7.927584 24 C 8.369490 6.824744 6.587485 6.593316 6.867890 25 C 7.391721 5.626510 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125513 5.740500 5.870767 4.948528 5.668804 37 H 8.625923 6.561963 6.816668 6.309085 7.040211 38 H 10.099612 8.346819 8.550952 8.270921 8.856914 39 H 8.616856 7.279911 6.927670 7.069044 7.210605 40 H 6.838870 5.136543 4.613823 4.607243 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479463 7.760305 32 H 6.769544 7.948970 7.063362 8.907681 7.160214 33 H 5.721092 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866041 44 H 3.376297 5.132743 5.001086 9.872148 6.121533 45 H 2.554506 3.921223 3.532263 8.118611 4.475735 46 H 2.763839 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911984 6.702078 27 C 8.692669 9.599125 9.350889 8.127895 7.044135 28 C 10.075423 10.981998 10.709319 9.464472 8.405340 29 C 10.838693 11.844919 11.698456 10.508243 9.367753 30 C 10.322948 11.429221 11.445691 10.350149 9.120512 31 C 8.969666 10.099872 10.177892 9.134803 7.873270 32 H 7.943715 8.392722 8.114954 7.343079 6.834486 33 H 9.099041 10.063888 10.120577 9.215975 8.157989 34 H 5.100224 5.994688 5.839510 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287172 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655638 7.380576 6.398146 42 H 11.915962 12.911128 12.735730 11.524930 10.406452 43 H 11.054720 12.213196 12.312601 11.262888 10.000607 44 H 7.088347 8.245436 8.554778 7.776745 6.540912 45 H 5.419366 6.517937 6.812134 6.091214 4.901697 46 H 6.433014 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178341 7.192344 33 H 3.149599 3.674751 4.083373 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049172 10.624131 12.009227 12.842782 12.380976 39 H 8.133354 8.164127 9.446259 10.582471 10.566458 40 H 5.880846 6.106274 7.444992 8.456443 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851140 8.754382 8.538558 5.212288 5.205248 37 H 9.142099 8.406937 9.278338 5.630280 6.814946 38 H 11.035544 9.153113 10.906474 7.019327 8.938877 39 H 9.428661 7.389110 9.489460 5.009790 8.078518 40 H 7.113423 6.462166 7.567542 2.739443 5.624334 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095746 6.552526 4.572885 44 H 2.807001 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587783 6.821958 3.869894 2.512084 48 H 3.062224 7.870172 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314883 5.415150 42 H 11.087599 12.242168 13.914301 11.557619 9.474976 43 H 9.723906 11.167444 13.133736 11.531395 9.223021 44 H 6.023358 7.103437 9.054737 8.290150 6.096484 45 H 4.826317 5.526125 7.338602 6.660511 4.587281 46 H 5.802898 6.868023 8.444693 6.372237 4.036920 47 H 5.371066 6.958165 8.858623 7.544345 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550728 5.128712 4.541504 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506900062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000019 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3455 3380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3101 756. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000133 0.000000614 0.000000362 2 9 0.000000388 0.000001074 0.000000700 3 9 -0.000000367 0.000000415 -0.000000091 4 8 -0.000000057 -0.000000108 -0.000000117 5 7 0.000000529 -0.000000179 0.000000582 6 7 0.000000751 -0.000000563 0.000000159 7 7 0.000001099 -0.000000463 0.000000471 8 7 -0.000000037 0.000000014 -0.000000178 9 7 -0.000000417 -0.000002125 -0.000001140 10 6 0.000000857 -0.000000701 0.000000292 11 6 0.000000906 -0.000000196 0.000000500 12 6 0.000000573 0.000000194 0.000000289 13 6 0.000000080 0.000000358 0.000000271 14 6 -0.000000136 0.000000584 0.000000149 15 6 -0.000000668 0.000000874 -0.000000035 16 6 -0.000000395 0.000000445 0.000000101 17 6 -0.000000141 0.000000274 -0.000000007 18 6 -0.000000193 -0.000000073 -0.000000096 19 6 -0.000000633 -0.000001585 -0.000001193 20 6 -0.000000186 -0.000000491 -0.000000463 21 6 -0.000000070 -0.000000759 -0.000000209 22 6 -0.000000034 -0.000001163 -0.000000599 23 6 -0.000000191 -0.000001432 -0.000000674 24 6 -0.000000499 -0.000001146 -0.000000621 25 6 -0.000000304 -0.000000753 -0.000000585 26 6 -0.000000025 0.000000571 0.000000186 27 6 -0.000000145 0.000000361 0.000000050 28 6 -0.000000265 0.000000656 0.000000046 29 6 -0.000000010 0.000000953 0.000000344 30 6 0.000000118 0.000001117 0.000000623 31 6 0.000000033 0.000000966 0.000000440 32 1 0.000000965 -0.000001104 0.000000193 33 1 0.000000893 0.000000267 0.000000664 34 1 -0.000000169 -0.000000089 -0.000000129 35 1 -0.000000011 0.000001001 0.000000350 36 1 -0.000000042 0.000000200 0.000000073 37 1 0.000000058 -0.000000567 -0.000000155 38 1 -0.000000072 -0.000001258 -0.000000563 39 1 -0.000000624 -0.000001305 -0.000000978 40 1 -0.000000477 -0.000000618 -0.000000586 41 1 -0.000000319 0.000000114 -0.000000126 42 1 -0.000000093 0.000001121 0.000000403 43 1 0.000000234 0.000001429 0.000000743 44 1 0.000000574 0.000000471 0.000000613 45 1 0.000000472 0.000000023 0.000000314 46 1 -0.000000721 0.000000557 -0.000000264 47 1 -0.000000727 0.000001029 -0.000000079 48 1 -0.000000635 0.000000996 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000052 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 22 73 DE= 2.50D-11 DEPred=-9.37D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00287 0.00323 0.00415 0.00584 Eigenvalues --- 0.00795 0.00959 0.01143 0.01473 0.01639 Eigenvalues --- 0.01810 0.01923 0.02048 0.02080 0.02089 Eigenvalues --- 0.02139 0.02152 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02296 0.02321 0.02419 Eigenvalues --- 0.02497 0.02534 0.03279 0.04683 0.04706 Eigenvalues --- 0.04889 0.05190 0.05519 0.05570 0.05589 Eigenvalues --- 0.05845 0.06063 0.06757 0.06935 0.07445 Eigenvalues --- 0.07627 0.08577 0.08635 0.09798 0.12797 Eigenvalues --- 0.15323 0.15657 0.15735 0.15916 0.15969 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16026 Eigenvalues --- 0.16031 0.16123 0.16326 0.16782 0.18361 Eigenvalues --- 0.19008 0.19376 0.21116 0.21981 0.22075 Eigenvalues --- 0.22328 0.23076 0.23250 0.23456 0.23959 Eigenvalues --- 0.24123 0.24597 0.24744 0.25004 0.25043 Eigenvalues --- 0.25110 0.25303 0.25828 0.26156 0.26829 Eigenvalues --- 0.27865 0.29561 0.30051 0.31154 0.31709 Eigenvalues --- 0.33051 0.34098 0.34455 0.34509 0.34587 Eigenvalues --- 0.34709 0.34765 0.34839 0.35350 0.35413 Eigenvalues --- 0.35422 0.35477 0.35497 0.35522 0.35623 Eigenvalues --- 0.35859 0.35968 0.36043 0.36781 0.37237 Eigenvalues --- 0.40326 0.40565 0.41354 0.42289 0.42464 Eigenvalues --- 0.43027 0.44352 0.45504 0.46043 0.46746 Eigenvalues --- 0.46954 0.47014 0.47656 0.47918 0.48109 Eigenvalues --- 0.48390 0.49116 0.49499 0.51404 0.52021 Eigenvalues --- 0.52736 0.54317 0.54553 0.56688 0.59787 Eigenvalues --- 0.64787 0.68349 1.26804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.05501181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72410000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.007222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815519 2.800094 3 9 0 2.387999 9.358637 -0.035179 4 8 0 1.080970 8.426202 4.480683 5 7 0 1.111593 11.204812 5.090105 6 7 0 2.123540 10.932247 5.938798 7 7 0 2.689390 12.625393 4.551733 8 7 0 -0.489882 7.380831 6.490548 9 7 0 3.765746 4.211900 11.969811 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465917 12.211263 4.272118 12 6 0 -0.110280 10.434046 5.116550 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476256 7.894448 5.808795 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115476 6.359749 10.059213 22 6 0 0.815408 5.786024 10.908552 23 6 0 2.015124 5.281615 10.386992 24 6 0 2.268625 5.359728 9.011277 25 6 0 1.327937 5.932820 8.170694 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185948 9.288716 1.978975 28 6 0 1.300795 9.718912 0.666414 29 6 0 0.337342 10.504860 0.054681 30 6 0 -0.781147 10.868671 0.796916 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864035 6.076399 33 1 0 0.809937 12.608155 3.509835 34 1 0 0.896687 7.978658 5.329823 35 1 0 -2.211443 8.977896 4.142849 36 1 0 -2.733970 7.070131 8.957617 37 1 0 -1.029378 6.766279 10.479658 38 1 0 0.623639 5.733389 11.974781 39 1 0 3.196954 4.969099 8.608397 40 1 0 1.518746 5.986936 7.104754 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461069 10.822327 -0.974533 43 1 0 -1.567676 11.481686 0.370863 44 1 0 -0.941758 11.084269 4.839886 45 1 0 -0.250782 10.109822 6.149147 46 1 0 -0.486063 6.498854 3.638394 47 1 0 -2.261379 6.517989 3.635961 48 1 0 -1.366081 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634099 4.241136 4.792783 0.000000 5 N 5.441713 3.878012 5.595187 2.844821 0.000000 6 N 5.932557 5.178544 6.183412 3.081123 1.348558 7 N 7.627056 5.317505 5.639352 4.497252 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375934 9 N 9.342717 12.683197 13.134187 9.003077 10.162465 10 C 7.212739 5.836311 6.158348 4.061084 2.081102 11 C 6.590350 4.010534 5.247907 3.810299 1.344467 12 C 4.083900 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519321 4.972457 5.920387 18 C 2.540604 6.347054 8.769553 4.067628 5.338472 19 C 8.183046 11.567440 12.235305 7.969157 9.163721 20 C 3.979620 7.630077 9.466301 4.743877 6.049297 21 C 4.695143 8.722195 10.823930 6.068089 7.047863 22 C 6.069150 9.946577 11.619030 6.954032 7.956464 23 C 6.759138 10.210599 11.197446 6.756149 7.997352 24 C 6.292589 9.301207 9.891608 5.598221 7.132974 25 C 4.977820 7.982344 8.955239 4.460283 6.109888 26 C 5.261053 2.372395 3.624049 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911413 6.799215 4.784353 3.123217 33 H 6.770922 3.402652 5.061301 4.301713 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036193 6.844092 37 H 4.418988 8.735107 11.356082 6.572413 7.302850 38 H 6.765738 10.809891 12.668644 7.976334 8.807572 39 H 7.118188 9.739641 9.727994 5.785065 7.457293 40 H 4.922090 7.360915 7.943716 3.609351 5.608102 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310780 6.150720 3.359431 2.072051 45 H 3.494622 3.840855 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622920 5.177452 47 H 3.462094 4.386235 6.569876 3.940320 5.954644 48 H 4.608882 3.467644 4.877596 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177855 11.268242 7.627242 0.000000 10 C 1.320834 1.357194 5.737810 9.955384 0.000000 11 C 2.201402 1.321580 5.663890 11.337261 2.085684 12 C 2.431923 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286448 14 C 4.606665 5.891342 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031013 8.037046 2.305437 7.755987 7.346729 18 C 5.243600 7.367133 1.377548 6.858368 6.549689 19 C 8.245453 10.393311 6.482126 1.162500 9.107789 20 C 5.632266 7.869115 2.461146 5.389699 6.856534 21 C 6.549714 8.801017 3.730705 4.829857 7.730520 22 C 7.272777 9.523546 4.875034 3.508365 8.346569 23 C 7.192206 9.404039 5.085670 2.591193 8.173179 24 C 6.365073 8.535483 4.248329 3.508817 7.347638 25 C 5.532505 7.729228 2.867768 4.830918 6.648156 26 C 4.016768 4.363155 4.421263 11.334532 4.646432 27 C 4.388675 4.473570 5.177134 11.499835 4.768896 28 C 5.472396 5.046932 6.526384 12.812882 5.613640 29 C 6.164089 5.500205 7.201683 13.904158 6.285853 30 C 5.905945 5.406417 6.683360 13.777532 6.192905 31 C 4.901075 4.857246 5.358596 12.559023 5.422572 32 H 2.100242 2.150325 6.358952 9.661402 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255720 5.040968 1.904535 8.155329 4.397418 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901059 8.926678 3.349461 7.712917 8.201051 37 H 6.922109 9.126815 4.072067 5.633704 8.127092 38 H 8.106227 10.337731 5.833593 3.491101 9.148767 39 H 6.621036 8.679458 4.888200 3.492274 7.483196 40 H 5.116769 7.208150 2.520869 5.645222 6.209105 41 H 4.180592 4.546506 4.919687 10.691037 4.575853 42 H 7.111261 6.225438 8.275001 14.905525 7.110308 43 H 6.702900 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955166 4.079746 10.964756 4.116326 45 H 2.521515 4.186221 2.760637 9.208589 3.749921 46 H 5.635323 6.960759 2.985411 9.629150 6.663782 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932346 4.175694 11.318303 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782716 4.811490 3.912241 4.669194 18 C 6.670131 4.379786 4.263670 3.667413 4.342862 19 C 10.375935 8.958931 8.918266 8.913417 9.256381 20 C 7.387265 5.359615 5.275729 4.929672 5.473852 21 C 8.380423 6.405454 6.522602 6.142149 6.763095 22 C 9.260082 7.483869 7.588133 7.339699 7.878679 23 C 9.258149 7.670882 7.619605 7.537172 7.927588 24 C 8.369439 6.824719 6.587470 6.593313 6.867901 25 C 7.391669 5.626481 5.332364 5.231771 5.558160 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725342 3.582787 2.532741 3.619712 3.661233 28 C 4.386363 4.722951 3.806979 4.766705 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092828 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211452 6.628631 7.627908 33 H 1.081161 2.855710 3.586410 4.860486 5.904842 34 H 4.399740 2.662405 1.921861 2.469287 3.061165 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125527 5.740511 5.870770 4.948527 5.668798 37 H 8.626001 6.562026 6.816704 6.309098 7.040201 38 H 10.099668 8.346864 8.550978 8.270929 8.856907 39 H 8.616771 7.279865 6.927641 7.069037 7.210621 40 H 6.838777 5.136484 4.613783 4.607235 4.787306 41 H 4.020796 3.824282 2.724741 3.859920 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056874 43 H 4.995475 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809742 4.220780 45 H 3.299447 1.091384 2.176330 2.732749 4.175980 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158130 3.762431 2.485272 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755405 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760308 32 H 6.769538 7.948967 7.063353 8.907653 7.160200 33 H 5.721095 7.615818 7.214217 11.288829 8.079677 34 H 2.422264 4.169647 3.154449 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376304 5.132759 5.001097 9.872151 6.121542 45 H 2.554507 3.921234 3.532272 8.118614 4.475743 46 H 2.763839 4.791487 4.182291 8.565369 5.077942 47 H 2.689287 4.480341 4.393029 9.430390 5.579091 48 H 3.434349 5.703658 5.399135 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029681 9.069763 9.021352 7.911969 6.702060 27 C 8.692686 9.599140 9.350889 8.127878 7.044116 28 C 10.075439 10.982013 10.709318 9.464456 8.405322 29 C 10.838710 11.844934 11.698456 10.508228 9.367736 30 C 10.322966 11.429237 11.445692 10.350135 9.120496 31 C 8.969685 10.099888 10.177893 9.134789 7.873255 32 H 7.943749 8.392748 8.114930 7.343005 6.834414 33 H 9.099083 10.063922 10.120570 9.215928 8.157942 34 H 5.100241 5.994703 5.839511 4.721664 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655638 7.380558 6.398127 42 H 11.915979 12.911143 12.735730 11.524914 10.406436 43 H 11.054739 12.213213 12.312602 11.262875 10.000593 44 H 7.088385 8.245468 8.554784 7.776724 6.540888 45 H 5.419407 6.517970 6.812139 6.091190 4.901668 46 H 6.433008 7.420050 7.299395 6.144411 4.914542 47 H 6.774075 7.930508 8.086625 7.124361 5.812865 48 H 7.825881 8.928164 8.927566 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598586 6.415541 7.178362 7.192362 33 H 3.149582 3.674723 4.083345 4.072503 3.594061 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335319 9.139582 10.509401 11.159079 10.518875 38 H 10.049197 10.624155 12.009251 12.842806 12.381001 39 H 8.133325 8.164096 9.446229 10.582442 10.566431 40 H 5.880810 6.106236 7.444957 8.456411 8.301184 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732262 5.437746 5.220764 47 H 4.003935 4.722986 5.634999 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460276 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028781 4.975151 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851143 8.754379 8.538578 5.212291 5.205247 37 H 9.142134 8.407010 9.278417 5.630309 6.814960 38 H 11.035569 9.153168 10.906531 7.019348 8.938885 39 H 9.428633 7.388993 9.489382 5.009762 8.078510 40 H 7.113391 6.462048 7.567456 2.739396 5.624325 41 H 3.368912 5.261427 4.239374 3.170840 4.520487 42 H 3.389608 7.958017 4.839468 6.929728 6.060681 43 H 2.135774 7.981637 4.095745 6.552525 4.572886 44 H 2.807000 5.154147 2.675762 3.642079 2.556319 45 H 4.104641 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246575 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062220 7.870180 5.725851 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801077 10.081912 7.314850 5.415109 42 H 11.087599 12.242200 13.914325 11.557590 9.474944 43 H 9.723910 11.167479 13.133762 11.531369 9.222992 44 H 6.023374 7.103502 9.054784 8.290110 6.096434 45 H 4.826329 5.526194 7.338650 6.660468 4.587222 46 H 5.802894 6.868013 8.444685 6.372259 4.036951 47 H 5.371054 6.958136 8.858602 7.544373 5.157895 48 H 6.700401 8.105628 9.917234 8.081470 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562540 7.194527 6.083157 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404353 47 H 4.891465 6.869914 5.981671 4.903239 4.822849 48 H 3.550729 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507738408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000033 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1349 734. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000037 0.000000625 0.000000292 2 9 0.000000328 0.000001090 0.000000695 3 9 -0.000000392 0.000000448 -0.000000101 4 8 -0.000000115 -0.000000047 -0.000000295 5 7 0.000000499 -0.000000098 0.000000299 6 7 0.000000895 -0.000000585 0.000000353 7 7 0.000000872 -0.000000535 0.000000438 8 7 -0.000000298 0.000000050 -0.000000176 9 7 -0.000000546 -0.000002041 -0.000001252 10 6 0.000000895 -0.000000802 0.000000275 11 6 0.000000942 -0.000000009 0.000000625 12 6 0.000000557 0.000000008 0.000000308 13 6 0.000000130 0.000000530 0.000000173 14 6 -0.000000127 0.000000548 0.000000188 15 6 -0.000000586 0.000000843 -0.000000017 16 6 -0.000000052 0.000000437 0.000000071 17 6 -0.000000049 0.000000286 -0.000000009 18 6 -0.000000133 -0.000000171 0.000000046 19 6 -0.000000119 -0.000001924 -0.000000744 20 6 -0.000000202 -0.000000509 -0.000000311 21 6 -0.000000084 -0.000000657 -0.000000497 22 6 -0.000000137 -0.000001082 -0.000000595 23 6 -0.000000460 -0.000001283 -0.000000750 24 6 -0.000000550 -0.000001119 -0.000000944 25 6 -0.000000438 -0.000000781 -0.000000552 26 6 0.000000009 0.000000553 0.000000218 27 6 -0.000000141 0.000000378 0.000000012 28 6 -0.000000266 0.000000586 0.000000181 29 6 -0.000000006 0.000000987 0.000000306 30 6 0.000000143 0.000001121 0.000000546 31 6 0.000000093 0.000000945 0.000000501 32 1 0.000000971 -0.000001091 0.000000185 33 1 0.000000897 0.000000232 0.000000692 34 1 -0.000000217 -0.000000177 0.000000022 35 1 -0.000000039 0.000000983 0.000000334 36 1 0.000000037 0.000000172 0.000000105 37 1 0.000000089 -0.000000499 -0.000000161 38 1 -0.000000008 -0.000001244 -0.000000501 39 1 -0.000000592 -0.000001378 -0.000000940 40 1 -0.000000521 -0.000000632 -0.000000601 41 1 -0.000000319 0.000000135 -0.000000155 42 1 -0.000000090 0.000001115 0.000000410 43 1 0.000000214 0.000001433 0.000000750 44 1 0.000000608 0.000000491 0.000000526 45 1 0.000000489 0.000000058 0.000000412 46 1 -0.000000754 0.000000572 -0.000000277 47 1 -0.000000759 0.000001017 -0.000000076 48 1 -0.000000629 0.000001019 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000051 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 22 74 DE= 1.96D-11 DEPred=-2.01D-11 R=-9.74D-01 Trust test=-9.74D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00318 0.00435 0.00495 Eigenvalues --- 0.00806 0.00969 0.01154 0.01469 0.01638 Eigenvalues --- 0.01809 0.01924 0.02051 0.02080 0.02090 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02295 0.02321 0.02421 Eigenvalues --- 0.02497 0.02541 0.03280 0.04687 0.04704 Eigenvalues --- 0.04942 0.05168 0.05522 0.05570 0.05595 Eigenvalues --- 0.05865 0.06066 0.06758 0.06933 0.07441 Eigenvalues --- 0.07730 0.08585 0.08637 0.09808 0.12794 Eigenvalues --- 0.15282 0.15681 0.15737 0.15918 0.15967 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16026 Eigenvalues --- 0.16031 0.16123 0.16297 0.16788 0.18483 Eigenvalues --- 0.19023 0.19352 0.20987 0.22049 0.22209 Eigenvalues --- 0.22398 0.23087 0.23255 0.23480 0.23950 Eigenvalues --- 0.24127 0.24605 0.24743 0.25008 0.25050 Eigenvalues --- 0.25111 0.25312 0.25824 0.26254 0.26799 Eigenvalues --- 0.27853 0.29558 0.30044 0.31132 0.31716 Eigenvalues --- 0.33074 0.34064 0.34454 0.34509 0.34582 Eigenvalues --- 0.34718 0.34762 0.34846 0.35352 0.35421 Eigenvalues --- 0.35424 0.35476 0.35495 0.35522 0.35628 Eigenvalues --- 0.35859 0.35971 0.36039 0.36803 0.37233 Eigenvalues --- 0.40383 0.40563 0.41405 0.42426 0.42457 Eigenvalues --- 0.43030 0.44377 0.45515 0.46038 0.46734 Eigenvalues --- 0.46957 0.47045 0.47645 0.47911 0.48109 Eigenvalues --- 0.48394 0.49177 0.49458 0.51545 0.52026 Eigenvalues --- 0.52796 0.54346 0.54596 0.56693 0.59772 Eigenvalues --- 0.64751 0.68360 1.26907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.58656834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73783763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.791543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388012 9.358654 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969810 10 6 0 3.042726 11.808923 5.576653 11 6 0 1.465891 12.211281 4.272131 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115452 6.359799 10.059218 22 6 0 0.815431 5.786072 10.908557 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327913 5.932766 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504868 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070131 8.957617 37 1 0 -1.029332 6.766374 10.479666 38 1 0 0.623681 5.733478 11.974792 39 1 0 3.196908 4.969001 8.608384 40 1 0 1.518703 5.986844 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370865 44 1 0 -0.941766 11.084258 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366065 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348558 7 N 7.627048 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162473 10 C 7.212737 5.836304 6.158332 4.061089 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083891 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301219 9.891624 5.598237 7.133015 25 C 4.977817 7.982358 8.955256 4.460303 6.109931 26 C 5.261051 2.372395 3.624049 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911404 6.799191 4.784354 3.123217 33 H 6.770905 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844084 37 H 4.418990 8.735073 11.356055 6.572382 7.302782 38 H 6.765740 10.809867 12.668623 7.976311 8.807523 39 H 7.118184 9.739665 9.728023 5.785095 7.457361 40 H 4.922084 7.360943 7.943749 3.609396 5.608182 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310781 6.150721 3.359431 2.072050 45 H 3.494616 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337276 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724269 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107810 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549680 8.800981 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365123 8.535543 4.248331 3.508817 7.347700 25 C 5.532559 7.729287 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901060 8.926670 3.349461 7.712913 8.201050 37 H 6.922043 9.126740 4.072057 5.633705 8.127022 38 H 8.106179 10.337677 5.833587 3.491101 9.148715 39 H 6.621116 8.679555 4.888205 3.492273 7.483294 40 H 5.116863 7.208252 2.520878 5.645223 6.209210 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225430 8.275001 14.905525 7.110290 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521520 4.186220 2.760636 9.208585 3.749924 46 H 5.635319 6.960769 2.985407 9.629143 6.663783 47 H 6.634474 7.915125 3.468624 10.540268 7.739109 48 H 6.076570 6.932348 4.175691 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782706 4.811487 3.912241 4.669199 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375948 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380385 6.405419 6.522582 6.142142 6.763100 22 C 9.260052 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927585 24 C 8.369487 6.824742 6.587485 6.593315 6.867891 25 C 7.391719 5.626508 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625928 6.561966 6.816670 6.309086 7.040210 38 H 10.099615 8.346821 8.550954 8.270921 8.856914 39 H 8.616851 7.279907 6.927668 7.069043 7.210606 40 H 6.838865 5.136539 4.613820 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769545 7.948972 7.063363 8.907680 7.160214 33 H 5.721092 7.615803 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132744 5.001086 9.872148 6.121533 45 H 2.554507 3.921224 3.532264 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127894 7.044133 28 C 10.075424 10.981999 10.709319 9.464471 8.405339 29 C 10.838694 11.844920 11.698456 10.508242 9.367752 30 C 10.322949 11.429222 11.445691 10.350148 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873270 32 H 7.943718 8.392724 8.114954 7.343075 6.834483 33 H 9.099044 10.063890 10.120577 9.215972 8.157986 34 H 5.100225 5.994689 5.839510 4.721678 3.527337 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380575 6.398145 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776743 6.540910 45 H 5.419368 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299390 6.144396 4.914527 47 H 6.774091 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192344 33 H 3.149597 3.674749 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139553 10.509372 11.159049 10.518843 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133353 8.164125 9.446257 10.582469 10.566457 40 H 5.880844 6.106271 7.444989 8.456442 8.301214 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538559 5.212289 5.205248 37 H 9.142101 8.406942 9.278343 5.630282 6.814947 38 H 11.035545 9.153117 10.906478 7.019328 8.938877 39 H 9.428659 7.389104 9.489456 5.009788 8.078518 40 H 7.113422 6.462160 7.567537 2.739440 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062223 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314881 5.415147 42 H 11.087599 12.242170 13.914303 11.557617 9.474974 43 H 9.723907 11.167446 13.133738 11.531394 9.223019 44 H 6.023359 7.103440 9.054739 8.290147 6.096481 45 H 4.826318 5.526129 7.338604 6.660508 4.587277 46 H 5.802897 6.868023 8.444693 6.372238 4.036922 47 H 5.371065 6.958163 8.858622 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506863226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000032 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2035 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2840 2412. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000062 0.000000630 0.000000386 2 9 0.000000404 0.000001069 0.000000701 3 9 -0.000000357 0.000000410 -0.000000100 4 8 -0.000000077 -0.000000130 -0.000000084 5 7 0.000000702 -0.000000262 0.000000784 6 7 0.000000568 -0.000000474 -0.000000068 7 7 0.000001286 -0.000000325 0.000000439 8 7 -0.000000126 0.000000031 -0.000000177 9 7 -0.000000533 -0.000002056 -0.000001246 10 6 0.000000826 -0.000000818 0.000000409 11 6 0.000000647 -0.000000372 0.000000511 12 6 0.000000682 0.000000305 0.000000287 13 6 0.000000091 0.000000367 0.000000286 14 6 -0.000000152 0.000000578 0.000000137 15 6 -0.000000679 0.000000883 -0.000000032 16 6 -0.000000232 0.000000365 0.000000188 17 6 -0.000000159 0.000000272 0.000000023 18 6 -0.000000139 -0.000000034 -0.000000247 19 6 -0.000000220 -0.000001835 -0.000000818 20 6 -0.000000178 -0.000000501 -0.000000446 21 6 -0.000000103 -0.000000744 -0.000000252 22 6 -0.000000237 -0.000001076 -0.000000536 23 6 -0.000000321 -0.000001355 -0.000000804 24 6 -0.000000492 -0.000001113 -0.000000850 25 6 -0.000000346 -0.000000719 -0.000000619 26 6 -0.000000047 0.000000578 0.000000172 27 6 -0.000000155 0.000000357 0.000000073 28 6 -0.000000265 0.000000663 0.000000032 29 6 -0.000000017 0.000000964 0.000000337 30 6 0.000000114 0.000001111 0.000000652 31 6 0.000000038 0.000000950 0.000000430 32 1 0.000001001 -0.000001083 0.000000195 33 1 0.000000894 0.000000309 0.000000625 34 1 -0.000000164 -0.000000067 -0.000000156 35 1 -0.000000012 0.000001012 0.000000341 36 1 -0.000000050 0.000000198 0.000000074 37 1 0.000000076 -0.000000579 -0.000000148 38 1 -0.000000053 -0.000001275 -0.000000512 39 1 -0.000000578 -0.000001330 -0.000000964 40 1 -0.000000472 -0.000000626 -0.000000551 41 1 -0.000000321 0.000000116 -0.000000126 42 1 -0.000000090 0.000001119 0.000000400 43 1 0.000000235 0.000001428 0.000000743 44 1 0.000000562 0.000000451 0.000000613 45 1 0.000000460 0.000000028 0.000000273 46 1 -0.000000718 0.000000559 -0.000000262 47 1 -0.000000725 0.000001026 -0.000000081 48 1 -0.000000634 0.000000991 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000058 Search for a local minimum. Step number 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 22 75 DE= -2.86D-11 DEPred=-1.79D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00285 0.00325 0.00414 0.00600 Eigenvalues --- 0.00793 0.00958 0.01142 0.01476 0.01640 Eigenvalues --- 0.01810 0.01924 0.02048 0.02080 0.02089 Eigenvalues --- 0.02139 0.02152 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02296 0.02326 0.02419 Eigenvalues --- 0.02497 0.02535 0.03278 0.04684 0.04706 Eigenvalues --- 0.04887 0.05191 0.05518 0.05570 0.05588 Eigenvalues --- 0.05839 0.06063 0.06759 0.06927 0.07447 Eigenvalues --- 0.07616 0.08583 0.08643 0.09796 0.12800 Eigenvalues --- 0.15329 0.15672 0.15739 0.15925 0.15973 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16027 Eigenvalues --- 0.16033 0.16123 0.16332 0.16785 0.18325 Eigenvalues --- 0.19021 0.19362 0.21115 0.21960 0.22072 Eigenvalues --- 0.22325 0.23080 0.23254 0.23450 0.23955 Eigenvalues --- 0.24121 0.24568 0.24745 0.25005 0.25046 Eigenvalues --- 0.25111 0.25321 0.25829 0.26177 0.26825 Eigenvalues --- 0.27870 0.29559 0.30062 0.31158 0.31717 Eigenvalues --- 0.33032 0.34087 0.34454 0.34508 0.34582 Eigenvalues --- 0.34708 0.34774 0.34841 0.35352 0.35417 Eigenvalues --- 0.35421 0.35480 0.35494 0.35529 0.35601 Eigenvalues --- 0.35815 0.35968 0.36045 0.36838 0.37231 Eigenvalues --- 0.40321 0.40586 0.41420 0.42383 0.42466 Eigenvalues --- 0.43026 0.44353 0.45518 0.45931 0.46709 Eigenvalues --- 0.46953 0.46998 0.47669 0.47923 0.48109 Eigenvalues --- 0.48396 0.49084 0.49467 0.51486 0.51991 Eigenvalues --- 0.52778 0.54316 0.54534 0.56692 0.59810 Eigenvalues --- 0.64890 0.68340 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.84120861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72749588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14153 D30 0.92864 -0.00000 0.00000 -0.00001 -0.00001 0.92863 D31 3.04468 -0.00000 0.00000 -0.00001 -0.00001 3.04467 D32 -1.12490 -0.00000 0.00000 -0.00001 -0.00001 -1.12491 D33 3.05679 0.00000 0.00000 -0.00001 -0.00001 3.05678 D34 -1.11036 0.00000 0.00000 -0.00001 -0.00001 -1.11037 D35 1.00325 -0.00000 0.00000 -0.00001 -0.00001 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00001 -0.00001 -1.13812 D37 0.97793 0.00000 0.00000 -0.00001 -0.00001 0.97792 D38 3.09153 -0.00000 0.00000 -0.00001 -0.00001 3.09153 D39 -1.05473 0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01167 D49 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00746 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36329 0.00000 0.00000 0.00001 0.00001 2.36330 D64 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30256 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86643 0.00000 0.00000 0.00000 0.00000 -2.86643 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10478 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87563 0.00000 0.00000 0.00005 0.00005 2.87568 D74 -0.26699 0.00000 0.00000 0.00005 0.00005 -0.26694 D75 -0.28151 0.00000 0.00000 0.00005 0.00005 -0.28146 D76 2.85905 0.00000 0.00000 0.00005 0.00005 2.85910 D77 3.13090 -0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02886 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.259912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815520 2.800093 3 9 0 2.387998 9.358635 -0.035180 4 8 0 1.080969 8.426203 4.480683 5 7 0 1.111594 11.204812 5.090105 6 7 0 2.123538 10.932247 5.938801 7 7 0 2.689395 12.625389 4.551734 8 7 0 -0.489882 7.380833 6.490548 9 7 0 3.765747 4.211901 11.969810 10 6 0 3.042738 11.808907 5.576663 11 6 0 1.465921 12.211260 4.272117 12 6 0 -0.110280 10.434048 5.116549 13 6 0 -0.055154 9.193708 4.184744 14 6 0 -1.353016 8.343201 4.379389 15 6 0 -1.366648 7.119368 3.456411 16 6 0 -1.476256 7.894450 5.808795 17 6 0 -2.183983 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115478 6.359744 10.059212 22 6 0 0.815406 5.786019 10.908551 23 6 0 2.015125 5.281616 10.386991 24 6 0 2.268628 5.359734 9.011278 25 6 0 1.327940 5.932826 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288716 1.978975 28 6 0 1.300794 9.718911 0.666413 29 6 0 0.337341 10.504858 0.054680 30 6 0 -0.781147 10.868671 0.796915 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864032 6.076406 33 1 0 0.809944 12.608151 3.509830 34 1 0 0.896686 7.978659 5.329823 35 1 0 -2.211444 8.977897 4.142850 36 1 0 -2.733969 7.070131 8.957618 37 1 0 -1.029382 6.766270 10.479657 38 1 0 0.623635 5.733380 11.974779 39 1 0 3.196959 4.969109 8.608397 40 1 0 1.518751 5.986947 7.104756 41 1 0 1.958567 8.674408 2.424214 42 1 0 0.461068 10.822324 -0.974535 43 1 0 -1.567677 11.481686 0.370861 44 1 0 -0.941758 11.084272 4.839884 45 1 0 -0.250784 10.109824 6.149146 46 1 0 -0.486065 6.498855 3.638395 47 1 0 -2.261380 6.517990 3.635962 48 1 0 -1.366083 7.427764 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917008 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241135 4.792783 0.000000 5 N 5.441713 3.878013 5.595187 2.844820 0.000000 6 N 5.932555 5.178546 6.183417 3.081123 1.348557 7 N 7.627057 5.317509 5.639352 4.497248 2.190282 8 N 2.553689 5.261009 7.401286 2.756798 4.375932 9 N 9.342718 12.683199 13.134187 9.003078 10.162464 10 C 7.212737 5.836314 6.158352 4.061083 2.081102 11 C 6.590352 4.010537 5.247905 3.810295 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712520 3.805992 5.594898 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930195 4.262861 17 C 1.713002 6.334371 9.519321 4.972457 5.920387 18 C 2.540604 6.347055 8.769553 4.067628 5.338471 19 C 8.183047 11.567441 12.235305 7.969158 9.163720 20 C 3.979620 7.630078 9.466300 4.743877 6.049297 21 C 4.695143 8.722198 10.823931 6.068091 7.047865 22 C 6.069150 9.946579 11.619031 6.954034 7.956466 23 C 6.759138 10.210600 11.197445 6.756150 7.997351 24 C 6.292589 9.301207 9.891605 5.598219 7.132969 25 C 4.977820 7.982343 8.955237 4.460281 6.109883 26 C 5.261053 2.372395 3.624050 2.357579 3.009884 27 C 6.418431 3.621596 2.346622 2.648299 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602609 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911416 6.799222 4.784352 3.123217 33 H 6.770926 3.402655 5.061295 4.301708 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843760 2.286315 6.225413 3.355366 4.110843 36 H 2.447637 7.245064 10.599161 6.036193 6.844092 37 H 4.418987 8.735112 11.356084 6.572416 7.302856 38 H 6.765738 10.809895 12.668645 7.976336 8.807577 39 H 7.118188 9.739640 9.727990 5.785062 7.457286 40 H 4.922091 7.360913 7.943712 3.609347 5.608093 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364794 2.554701 4.507724 5.765582 5.433822 44 H 4.146286 2.310780 6.150719 3.359431 2.072051 45 H 3.494622 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622921 5.177452 47 H 3.462093 4.386235 6.569876 3.940321 5.954644 48 H 4.608881 3.467643 4.877595 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432120 0.000000 9 N 9.177853 11.268237 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955379 0.000000 11 C 2.201402 1.321580 5.663889 11.337259 2.085684 12 C 2.431922 3.599885 3.369584 10.035232 3.470369 13 C 3.293317 4.409497 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475510 10.044097 5.724267 15 C 5.734257 6.925856 3.169080 10.357259 6.777162 16 C 4.712074 6.427646 1.304424 8.888075 5.983157 17 C 6.031010 8.037045 2.305437 7.755987 7.346726 18 C 5.243597 7.367131 1.377548 6.858368 6.549686 19 C 8.245451 10.393306 6.482127 1.162500 9.107784 20 C 5.632263 7.869112 2.461146 5.389699 6.856530 21 C 6.549715 8.801019 3.730705 4.829857 7.730520 22 C 7.272777 9.523547 4.875034 3.508366 8.346568 23 C 7.192203 9.404035 5.085670 2.591194 8.173173 24 C 6.365066 8.535474 4.248328 3.508818 7.347629 25 C 5.532498 7.729219 2.867767 4.830918 6.648146 26 C 4.016771 4.363156 4.421263 11.334532 4.646435 27 C 4.388678 4.473570 5.177134 11.499835 4.768899 28 C 5.472401 5.046934 6.526384 12.812882 5.613645 29 C 6.164093 5.500209 7.201683 13.904158 6.285858 30 C 5.905949 5.406420 6.683360 13.777533 6.192910 31 C 4.901077 4.857249 5.358596 12.559024 5.422575 32 H 2.100242 2.150325 6.358948 9.661394 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255719 5.040965 1.904534 8.155330 4.397416 35 H 5.083011 6.122876 3.320554 10.940879 6.138148 36 H 6.901056 8.926678 3.349461 7.712918 8.201048 37 H 6.922113 9.126820 4.072068 5.633704 8.127096 38 H 8.106230 10.337735 5.833594 3.491101 9.148769 39 H 6.621027 8.679445 4.888199 3.492274 7.483183 40 H 5.116758 7.208137 2.520868 5.645223 6.209092 41 H 4.180596 4.546504 4.919686 10.691037 4.575855 42 H 7.111266 6.225441 8.275001 14.905525 7.110313 43 H 6.702903 6.075394 7.445080 14.691181 6.961564 44 H 3.259873 3.955166 4.079748 10.964758 4.116326 45 H 2.521514 4.186220 2.760638 9.208592 3.749920 46 H 5.635323 6.960758 2.985411 9.629151 6.663781 47 H 6.634474 7.915120 3.468626 10.540272 7.739108 48 H 6.076578 6.932346 4.175694 11.318304 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380374 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207154 4.782718 4.811491 3.912241 4.669193 18 C 6.670130 4.379787 4.263671 3.667413 4.342862 19 C 10.375933 8.958933 8.918267 8.913418 9.256382 20 C 7.387264 5.359616 5.275730 4.929672 5.473852 21 C 8.380426 6.405458 6.522604 6.142149 6.763094 22 C 9.260084 7.483873 7.588135 7.339700 7.878678 23 C 9.258147 7.670884 7.619606 7.537172 7.927589 24 C 8.369432 6.824718 6.587469 6.593313 6.867902 25 C 7.391663 5.626480 5.332363 5.231771 5.558161 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725339 3.582787 2.532741 3.619712 3.661233 28 C 4.386362 4.722951 3.806979 4.766704 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392972 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457197 5.211452 6.628630 7.627909 33 H 1.081161 2.855711 3.586408 4.860486 5.904841 34 H 4.399737 2.662405 1.921861 2.469286 3.061166 35 H 4.898405 2.735572 2.167468 1.093475 2.153836 36 H 8.125528 5.740512 5.870771 4.948527 5.668798 37 H 8.626008 6.562032 6.816708 6.309099 7.040200 38 H 10.099673 8.346869 8.550981 8.270930 8.856906 39 H 8.616761 7.279862 6.927639 7.069037 7.210623 40 H 6.838766 5.136479 4.613780 4.607234 4.787308 41 H 4.020793 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718342 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091383 2.176330 2.732748 4.175980 46 H 6.069879 4.220415 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719437 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942243 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748976 10.280311 6.755405 27 C 4.868144 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896950 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214855 7.958869 12.718922 9.087944 31 C 4.528004 6.853197 6.606906 11.479465 7.760308 32 H 6.769536 7.948963 7.063348 8.907646 7.160194 33 H 5.721095 7.615821 7.214217 11.288828 8.079676 34 H 2.422264 4.169647 3.154448 7.092795 3.767673 35 H 2.118899 4.261974 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737471 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881643 4.632055 2.674495 3.407323 40 H 3.779967 4.033674 2.685932 4.590964 2.151840 41 H 4.884848 7.125357 6.264159 9.745235 6.892267 42 H 7.638013 10.050834 9.621923 13.914192 10.608679 43 H 6.515194 8.777079 8.662188 13.614419 9.866044 44 H 3.376306 5.132762 5.001100 9.872154 6.121544 45 H 2.554507 3.921235 3.532273 8.118617 4.475745 46 H 2.763839 4.791486 4.182291 8.565370 5.077942 47 H 2.689287 4.480340 4.393029 9.430391 5.579091 48 H 3.434349 5.703658 5.399135 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029683 9.069765 9.021352 7.911968 6.702059 27 C 8.692687 9.599141 9.350889 8.127876 7.044114 28 C 10.075440 10.982014 10.709318 9.464454 8.405320 29 C 10.838712 11.844936 11.698456 10.508226 9.367734 30 C 10.322968 11.429239 11.445693 10.350133 9.120495 31 C 8.969688 10.099891 10.177894 9.134788 7.873253 32 H 7.943747 8.392745 8.114923 7.342993 6.834403 33 H 9.099087 10.063925 10.120569 9.215922 8.157937 34 H 5.100243 5.994704 5.839511 4.721663 3.527316 35 H 6.800819 8.069982 8.397361 7.540805 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403367 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243332 9.035130 8.655637 7.380556 6.398124 42 H 11.915981 12.911145 12.735730 11.524913 10.406434 43 H 11.054742 12.213215 12.312603 11.262874 10.000592 44 H 7.088391 8.245473 8.554786 7.776724 6.540888 45 H 5.419412 6.517975 6.812142 6.091190 4.901667 46 H 6.433007 7.420050 7.299396 6.144412 4.914544 47 H 6.774074 7.930507 8.086625 7.124363 5.812867 48 H 7.825880 8.928164 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615584 5.598591 6.415547 7.178369 7.192367 33 H 3.149579 3.674717 4.083340 4.072500 3.594061 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335322 9.139585 10.509404 11.159082 10.518878 38 H 10.049200 10.624157 12.009253 12.842809 12.381005 39 H 8.133323 8.164093 9.446225 10.582439 10.566428 40 H 5.880806 6.106232 7.444953 8.456407 8.301181 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220763 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460280 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028779 4.975148 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851144 8.754375 8.538581 5.212291 5.205246 37 H 9.142138 8.407012 9.278425 5.630312 6.814961 38 H 11.035573 9.153168 10.906537 7.019350 8.938886 39 H 9.428631 7.388978 9.489372 5.009760 8.078509 40 H 7.113388 6.462033 7.567446 2.739392 5.624324 41 H 3.368912 5.261431 4.239367 3.170839 4.520487 42 H 3.389608 7.958024 4.839465 6.929728 6.060682 43 H 2.135774 7.981643 4.095746 6.552525 4.572887 44 H 2.807000 5.154147 2.675763 3.642080 2.556321 45 H 4.104640 4.599775 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246572 2.638702 3.062198 47 H 4.424134 8.587782 6.821950 3.869897 2.512085 48 H 3.062220 7.870181 5.725849 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305332 0.000000 38 H 4.707832 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801079 10.081914 7.314846 5.415104 42 H 11.087600 12.242203 13.914328 11.557587 9.474941 43 H 9.723911 11.167482 13.133765 11.531367 9.222989 44 H 6.023377 7.103510 9.054790 8.290107 6.096431 45 H 4.826329 5.526201 7.338657 6.660466 4.587218 46 H 5.802893 6.868011 8.444685 6.372261 4.036953 47 H 5.371053 6.958133 8.858600 7.544376 5.157899 48 H 6.700401 8.105627 9.917234 8.081472 5.697097 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891464 6.869913 5.981671 4.903240 4.822848 48 H 3.550729 5.128708 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507519619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000035 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000000604 0.000000303 2 9 0.000000337 0.000001081 0.000000708 3 9 -0.000000393 0.000000449 -0.000000107 4 8 -0.000000092 -0.000000057 -0.000000360 5 7 0.000000450 -0.000000019 0.000000253 6 7 0.000000982 -0.000000641 0.000000438 7 7 0.000000753 -0.000000578 0.000000408 8 7 -0.000000271 0.000000017 -0.000000132 9 7 -0.000000521 -0.000002059 -0.000001231 10 6 0.000000906 -0.000000784 0.000000265 11 6 0.000001007 0.000000044 0.000000602 12 6 0.000000556 -0.000000054 0.000000266 13 6 0.000000163 0.000000554 0.000000181 14 6 -0.000000113 0.000000502 0.000000181 15 6 -0.000000592 0.000000864 -0.000000000 16 6 -0.000000149 0.000000499 -0.000000009 17 6 -0.000000017 0.000000310 -0.000000055 18 6 -0.000000122 -0.000000218 0.000000180 19 6 -0.000000188 -0.000001876 -0.000000809 20 6 -0.000000208 -0.000000495 -0.000000326 21 6 -0.000000050 -0.000000663 -0.000000563 22 6 -0.000000100 -0.000001093 -0.000000616 23 6 -0.000000483 -0.000001274 -0.000000746 24 6 -0.000000568 -0.000001116 -0.000000926 25 6 -0.000000469 -0.000000776 -0.000000493 26 6 0.000000022 0.000000553 0.000000207 27 6 -0.000000123 0.000000374 -0.000000007 28 6 -0.000000293 0.000000591 0.000000202 29 6 0.000000030 0.000000982 0.000000292 30 6 0.000000146 0.000001119 0.000000553 31 6 0.000000051 0.000000952 0.000000505 32 1 0.000000964 -0.000001093 0.000000183 33 1 0.000000928 0.000000219 0.000000734 34 1 -0.000000236 -0.000000190 0.000000084 35 1 -0.000000039 0.000001010 0.000000330 36 1 0.000000040 0.000000164 0.000000102 37 1 0.000000089 -0.000000497 -0.000000149 38 1 -0.000000000 -0.000001243 -0.000000509 39 1 -0.000000597 -0.000001382 -0.000000930 40 1 -0.000000511 -0.000000645 -0.000000614 41 1 -0.000000332 0.000000143 -0.000000153 42 1 -0.000000090 0.000001115 0.000000413 43 1 0.000000207 0.000001436 0.000000750 44 1 0.000000589 0.000000499 0.000000513 45 1 0.000000473 0.000000061 0.000000442 46 1 -0.000000746 0.000000576 -0.000000276 47 1 -0.000000758 0.000001016 -0.000000077 48 1 -0.000000627 0.000001021 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000064 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 22 76 DE= 2.73D-12 DEPred=-2.26D-11 R=-1.21D-01 Trust test=-1.21D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00320 0.00436 0.00497 Eigenvalues --- 0.00807 0.00969 0.01154 0.01472 0.01639 Eigenvalues --- 0.01809 0.01924 0.02051 0.02080 0.02090 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02295 0.02326 0.02421 Eigenvalues --- 0.02497 0.02542 0.03279 0.04689 0.04706 Eigenvalues --- 0.04941 0.05163 0.05520 0.05570 0.05595 Eigenvalues --- 0.05862 0.06068 0.06760 0.06928 0.07442 Eigenvalues --- 0.07737 0.08584 0.08641 0.09810 0.12794 Eigenvalues --- 0.15283 0.15683 0.15739 0.15919 0.15967 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16024 Eigenvalues --- 0.16034 0.16120 0.16296 0.16790 0.18450 Eigenvalues --- 0.19029 0.19343 0.20982 0.22048 0.22207 Eigenvalues --- 0.22389 0.23089 0.23256 0.23481 0.23944 Eigenvalues --- 0.24115 0.24592 0.24743 0.25007 0.25054 Eigenvalues --- 0.25108 0.25313 0.25825 0.26279 0.26783 Eigenvalues --- 0.27859 0.29557 0.30056 0.31139 0.31732 Eigenvalues --- 0.33082 0.34032 0.34453 0.34508 0.34579 Eigenvalues --- 0.34717 0.34776 0.34848 0.35353 0.35421 Eigenvalues --- 0.35427 0.35478 0.35495 0.35523 0.35631 Eigenvalues --- 0.35845 0.35974 0.36040 0.36846 0.37243 Eigenvalues --- 0.40398 0.40563 0.41415 0.42456 0.42499 Eigenvalues --- 0.43026 0.44383 0.45513 0.46032 0.46748 Eigenvalues --- 0.46955 0.47002 0.47650 0.47904 0.48107 Eigenvalues --- 0.48409 0.49185 0.49416 0.51522 0.51997 Eigenvalues --- 0.52843 0.54350 0.54601 0.56707 0.59781 Eigenvalues --- 0.64818 0.68398 1.26974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.56568934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74184196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 -0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28128 D6 -0.82323 0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.386727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976950 6.695877 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358655 -0.035172 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689364 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969811 10 6 0 3.042727 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272132 12 6 0 -0.110283 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277410 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281610 10.386991 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327912 5.932765 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185955 9.288723 1.978979 28 6 0 1.300804 9.718924 0.666419 29 6 0 0.337349 10.504869 0.054686 30 6 0 -0.781143 10.868674 0.796919 31 6 0 -0.894114 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070130 8.957616 37 1 0 -1.029332 6.766376 10.479666 38 1 0 0.623681 5.733480 11.974792 39 1 0 3.196908 4.968999 8.608384 40 1 0 1.518702 5.986843 7.104740 41 1 0 1.958576 8.674417 2.424218 42 1 0 0.461078 10.822338 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 -0.941766 11.084258 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638393 47 1 0 -2.261367 6.517979 3.635952 48 1 0 -1.366064 7.427756 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441707 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348557 7 N 7.627049 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134190 9.003078 10.162473 10 C 7.212738 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712526 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930195 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235308 7.969158 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946560 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997356 24 C 6.292586 9.301220 9.891624 5.598238 7.133015 25 C 4.977817 7.982358 8.955256 4.460304 6.109931 26 C 5.261051 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911404 6.799191 4.784354 3.123217 33 H 6.770906 3.402643 5.061330 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036192 6.844085 37 H 4.418990 8.735072 11.356054 6.572382 7.302781 38 H 6.765740 10.809866 12.668623 7.976311 8.807522 39 H 7.118184 9.739666 9.728024 5.785096 7.457361 40 H 4.922084 7.360944 7.943750 3.609397 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310781 6.150721 3.359431 2.072050 45 H 3.494617 3.840859 6.765598 2.718806 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177454 47 H 3.462103 4.386236 6.569879 3.940319 5.954645 48 H 4.608887 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357254 6.777161 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031015 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461146 5.389698 6.856544 21 C 6.549680 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192216 9.404055 5.085669 2.591194 8.173195 24 C 6.365124 8.535544 4.248331 3.508818 7.347701 25 C 5.532559 7.729288 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768884 28 C 5.472378 5.046932 6.526385 12.812884 5.613625 29 C 6.164073 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100243 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083014 6.122874 3.320554 10.940879 6.138149 36 H 6.901061 8.926671 3.349461 7.712912 8.201051 37 H 6.922042 9.126738 4.072057 5.633705 8.127021 38 H 8.106178 10.337676 5.833587 3.491101 9.148714 39 H 6.621117 8.679556 4.888205 3.492273 7.483295 40 H 5.116865 7.208253 2.520878 5.645223 6.209211 41 H 4.180576 4.546515 4.919689 10.691040 4.575844 42 H 7.111244 6.225430 8.275001 14.905526 7.110290 43 H 6.702889 6.075377 7.445079 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635319 6.960769 2.985408 9.629144 6.663783 47 H 6.634473 7.915125 3.468625 10.540269 7.739109 48 H 6.076569 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375947 8.958929 8.918266 8.913417 9.256378 20 C 7.387267 5.359609 5.275727 4.929672 5.473852 21 C 8.380384 6.405418 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369487 6.824742 6.587485 6.593316 6.867891 25 C 7.391719 5.626509 5.332383 5.231775 5.558149 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082116 4.350931 5.121833 5.092832 30 C 4.350730 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668803 37 H 8.625927 6.561965 6.816669 6.309086 7.040210 38 H 10.099614 8.346820 8.550953 8.270921 8.856914 39 H 8.616852 7.279908 6.927669 7.069044 7.210607 40 H 6.838866 5.136540 4.613821 4.607243 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783240 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845204 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769545 7.948972 7.063363 8.907679 7.160214 33 H 5.721092 7.615804 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914193 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001086 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565364 5.077940 47 H 2.689289 4.480349 4.393033 9.430388 5.579094 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127895 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508243 9.367752 30 C 10.322948 11.429222 11.445691 10.350149 9.120511 31 C 8.969667 10.099873 10.177892 9.134803 7.873270 32 H 7.943717 8.392723 8.114953 7.343076 6.834484 33 H 9.099043 10.063889 10.120577 9.215972 8.157987 34 H 5.100225 5.994689 5.839510 4.721679 3.527337 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287172 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380576 6.398146 42 H 11.915963 12.911129 12.735730 11.524930 10.406452 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776743 6.540910 45 H 5.419367 6.517937 6.812133 6.091212 4.901695 46 H 6.433014 7.420053 7.299390 6.144397 4.914527 47 H 6.774092 7.930521 8.086624 7.124345 5.812848 48 H 7.825883 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192344 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049174 10.624132 12.009228 12.842783 12.380977 39 H 8.133354 8.164126 9.446258 10.582470 10.566458 40 H 5.880845 6.106272 7.444990 8.456442 8.301215 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220770 47 H 4.003936 4.722988 5.635000 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117555 4.765312 3.473882 0.000000 36 H 7.851140 8.754385 8.538560 5.212289 5.205248 37 H 9.142100 8.406941 9.278342 5.630281 6.814946 38 H 11.035545 9.153116 10.906477 7.019328 8.938877 39 H 9.428660 7.389104 9.489456 5.009789 8.078518 40 H 7.113422 6.462161 7.567538 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025016 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314882 5.415148 42 H 11.087599 12.242169 13.914302 11.557618 9.474975 43 H 9.723907 11.167445 13.133737 11.531395 9.223020 44 H 6.023360 7.103438 9.054738 8.290148 6.096482 45 H 4.826319 5.526127 7.338603 6.660508 4.587278 46 H 5.802897 6.868023 8.444693 6.372239 4.036923 47 H 5.371064 6.958164 8.858623 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891466 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736337 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506682916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000037 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1360 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 0.000000604 0.000000419 2 9 0.000000394 0.000001068 0.000000716 3 9 -0.000000369 0.000000415 -0.000000091 4 8 -0.000000026 -0.000000149 -0.000000125 5 7 0.000000449 -0.000000252 0.000000676 6 7 0.000000792 -0.000000592 0.000000162 7 7 0.000001153 -0.000000535 0.000000577 8 7 -0.000000009 0.000000007 -0.000000219 9 7 -0.000000494 -0.000002082 -0.000001212 10 6 0.000000841 -0.000000586 0.000000190 11 6 0.000000940 -0.000000151 0.000000452 12 6 0.000000597 0.000000203 0.000000248 13 6 0.000000087 0.000000349 0.000000309 14 6 -0.000000130 0.000000561 0.000000154 15 6 -0.000000696 0.000000893 -0.000000021 16 6 -0.000000415 0.000000422 0.000000115 17 6 -0.000000189 0.000000300 -0.000000025 18 6 -0.000000202 -0.000000066 -0.000000088 19 6 -0.000000362 -0.000001742 -0.000000945 20 6 -0.000000164 -0.000000491 -0.000000462 21 6 -0.000000103 -0.000000744 -0.000000249 22 6 -0.000000202 -0.000001080 -0.000000553 23 6 -0.000000247 -0.000001405 -0.000000733 24 6 -0.000000494 -0.000001129 -0.000000802 25 6 -0.000000340 -0.000000717 -0.000000616 26 6 -0.000000045 0.000000588 0.000000168 27 6 -0.000000120 0.000000348 0.000000043 28 6 -0.000000283 0.000000679 0.000000017 29 6 0.000000005 0.000000950 0.000000349 30 6 0.000000131 0.000001104 0.000000645 31 6 0.000000007 0.000000974 0.000000406 32 1 0.000000941 -0.000001117 0.000000192 33 1 0.000000871 0.000000289 0.000000643 34 1 -0.000000181 -0.000000068 -0.000000116 35 1 -0.000000004 0.000001026 0.000000342 36 1 -0.000000043 0.000000202 0.000000060 37 1 0.000000090 -0.000000569 -0.000000144 38 1 -0.000000052 -0.000001255 -0.000000521 39 1 -0.000000594 -0.000001342 -0.000000974 40 1 -0.000000472 -0.000000648 -0.000000564 41 1 -0.000000326 0.000000117 -0.000000113 42 1 -0.000000092 0.000001119 0.000000408 43 1 0.000000232 0.000001427 0.000000746 44 1 0.000000557 0.000000474 0.000000608 45 1 0.000000462 0.000000021 0.000000312 46 1 -0.000000707 0.000000559 -0.000000260 47 1 -0.000000716 0.000001030 -0.000000083 48 1 -0.000000632 0.000000991 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000046 Search for a local minimum. Step number 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 22 77 DE= -1.46D-11 DEPred=-2.39D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00318 0.00417 0.00548 Eigenvalues --- 0.00798 0.00963 0.01153 0.01473 0.01639 Eigenvalues --- 0.01810 0.01924 0.02049 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02296 0.02326 0.02420 Eigenvalues --- 0.02497 0.02537 0.03280 0.04688 0.04708 Eigenvalues --- 0.04903 0.05187 0.05520 0.05571 0.05590 Eigenvalues --- 0.05860 0.06070 0.06761 0.06939 0.07445 Eigenvalues --- 0.07691 0.08578 0.08643 0.09810 0.12803 Eigenvalues --- 0.15329 0.15674 0.15752 0.15922 0.15971 Eigenvalues --- 0.15998 0.16001 0.16003 0.16012 0.16024 Eigenvalues --- 0.16036 0.16125 0.16339 0.16785 0.18457 Eigenvalues --- 0.19016 0.19364 0.21047 0.22032 0.22098 Eigenvalues --- 0.22343 0.23087 0.23251 0.23448 0.23950 Eigenvalues --- 0.24113 0.24583 0.24748 0.25006 0.25047 Eigenvalues --- 0.25115 0.25322 0.25829 0.26206 0.26800 Eigenvalues --- 0.27872 0.29562 0.30077 0.31180 0.31723 Eigenvalues --- 0.33045 0.34125 0.34455 0.34510 0.34589 Eigenvalues --- 0.34717 0.34774 0.34842 0.35353 0.35421 Eigenvalues --- 0.35427 0.35481 0.35496 0.35529 0.35618 Eigenvalues --- 0.35859 0.35971 0.36067 0.36856 0.37242 Eigenvalues --- 0.40346 0.40584 0.41411 0.42417 0.42473 Eigenvalues --- 0.43022 0.44373 0.45513 0.45958 0.46730 Eigenvalues --- 0.46951 0.47007 0.47661 0.47943 0.48120 Eigenvalues --- 0.48399 0.49136 0.49492 0.51517 0.51989 Eigenvalues --- 0.52753 0.54328 0.54546 0.56708 0.59828 Eigenvalues --- 0.65025 0.68376 1.26981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.78782303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76870973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.039886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358644 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932242 5.938797 7 7 0 2.689385 12.625396 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211903 11.969810 10 6 0 3.042735 11.808907 5.576661 11 6 0 1.465912 12.211267 4.272126 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193706 4.184744 14 6 0 -1.353015 8.343198 4.379386 15 6 0 -1.366645 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864779 7.031655 7.769283 19 6 0 2.980463 4.691933 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115468 6.359767 10.059214 22 6 0 0.815416 5.786042 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268617 5.359713 9.011274 25 6 0 1.327929 5.932804 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185950 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868672 0.796917 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864031 6.076400 33 1 0 0.809930 12.608162 3.509846 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733969 7.070127 8.957615 37 1 0 -1.029363 6.766311 10.479660 38 1 0 0.623654 5.733421 11.974784 39 1 0 3.196940 4.969070 8.608392 40 1 0 1.518732 5.986907 7.104749 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481687 0.370864 44 1 0 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6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743876 6.049293 21 C 4.695144 8.722187 10.823925 6.068082 7.047846 22 C 6.069150 9.946569 11.619025 6.954026 7.956449 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891612 5.598224 7.132981 25 C 4.977819 7.982347 8.955244 4.460288 6.109897 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588266 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911413 6.799209 4.784351 3.123217 33 H 6.770920 3.402654 5.061311 4.301720 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242178 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447638 7.245061 10.599162 6.036193 6.844089 37 H 4.418988 8.735094 11.356073 6.572402 7.302823 38 H 6.765738 10.809881 12.668636 7.976325 8.807550 39 H 7.118187 9.739647 9.728003 5.785073 7.457309 40 H 4.922088 7.360923 7.943727 3.609364 5.608124 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204252 4.648603 5.471175 2.622919 5.177452 47 H 3.462095 4.386234 6.569878 3.940320 5.954645 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177850 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470369 13 C 3.293314 4.409498 2.965170 10.001244 4.286447 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983158 17 C 6.031011 8.037043 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549687 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549696 8.800998 3.730703 4.829858 7.730501 22 C 7.272760 9.523528 4.875032 3.508366 8.346551 23 C 7.192200 9.404035 5.085670 2.591194 8.173174 24 C 6.365081 8.535493 4.248329 3.508818 7.347648 25 C 5.532515 7.729240 2.867769 4.830918 6.648167 26 C 4.016765 4.363157 4.421262 11.334530 4.646430 27 C 4.388670 4.473572 5.177134 11.499834 4.768893 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164086 5.500207 7.201683 13.904156 6.285851 30 C 5.905943 5.406418 6.683359 13.777530 6.192904 31 C 4.901073 4.857247 5.358595 12.559021 5.422571 32 H 2.100242 2.150325 6.358950 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040969 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926675 3.349461 7.712916 8.201048 37 H 6.922082 9.126785 4.072063 5.633705 8.127063 38 H 8.106204 10.337705 5.833591 3.491102 9.148740 39 H 6.621053 8.679480 4.888202 3.492274 7.483217 40 H 5.116794 7.208177 2.520872 5.645223 6.209132 41 H 4.180586 4.546507 4.919688 10.691036 4.575849 42 H 7.111258 6.225439 8.275000 14.905523 7.110305 43 H 6.702899 6.075390 7.445078 14.691178 6.961559 44 H 3.259874 3.955164 4.079745 10.964753 4.116326 45 H 2.521517 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634473 7.915122 3.468626 10.540272 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207149 4.782714 4.811490 3.912241 4.669195 18 C 6.670128 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958928 8.918264 8.913417 9.256382 20 C 7.387261 5.359612 5.275727 4.929672 5.473853 21 C 8.380405 6.405441 6.522594 6.142146 6.763097 22 C 9.260066 7.483857 7.588126 7.339697 7.878681 23 C 9.258145 7.670879 7.619603 7.537171 7.927589 24 C 8.369448 6.824724 6.587473 6.593314 6.867900 25 C 7.391680 5.626488 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399742 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625973 6.562005 6.816692 6.309093 7.040205 38 H 10.099644 8.346848 8.550968 8.270926 8.856911 39 H 8.616790 7.279876 6.927649 7.069039 7.210619 40 H 6.838801 5.136500 4.613794 4.607237 4.787301 41 H 4.020800 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347040 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732748 4.175979 46 H 6.069884 4.220413 2.783238 2.168476 1.092512 47 H 6.834532 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942241 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528003 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907648 7.160196 33 H 5.721095 7.615814 7.214214 11.288826 8.079673 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162681 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779968 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376303 5.132757 5.001095 9.872149 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182292 8.565370 5.077944 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703659 5.399135 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702064 27 C 8.692680 9.599134 9.350888 8.127882 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844928 11.698455 10.508231 9.367740 30 C 10.322959 11.429231 11.445690 10.350137 9.120500 31 C 8.969678 10.099882 10.177891 9.134791 7.873258 32 H 7.943729 8.392729 8.114925 7.343015 6.834427 33 H 9.099067 10.063906 10.120567 9.215937 8.157953 34 H 5.100234 5.994697 5.839509 4.721667 3.527322 35 H 6.800816 8.069980 8.397361 7.540806 6.166299 36 H 2.928256 4.248902 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380562 6.398132 42 H 11.915973 12.911137 12.735728 11.524918 10.406440 43 H 11.054732 12.213206 12.312600 11.262877 10.000596 44 H 7.088373 8.245458 8.554781 7.776729 6.540895 45 H 5.419393 6.517958 6.812136 6.091196 4.901676 46 H 6.433012 7.420053 7.299396 6.144409 4.914540 47 H 6.774082 7.930514 8.086626 7.124357 5.812861 48 H 7.825882 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415536 7.178358 7.192360 33 H 3.149589 3.674732 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335308 9.139572 10.509391 11.159068 10.518863 38 H 10.049188 10.624146 12.009242 12.842797 12.380992 39 H 8.133333 8.164104 9.446237 10.582450 10.566438 40 H 5.880820 6.106247 7.444967 8.456420 8.301193 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732263 5.437746 5.220763 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923649 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765316 3.473883 0.000000 36 H 7.851142 8.754378 8.538573 5.212290 5.205247 37 H 9.142122 8.406980 9.278390 5.630299 6.814955 38 H 11.035560 9.153140 10.906509 7.019340 8.938882 39 H 9.428640 7.389016 9.489400 5.009769 8.078513 40 H 7.113400 6.462075 7.567479 2.739410 5.624328 41 H 3.368912 5.261421 4.239382 3.170841 4.520488 42 H 3.389608 7.958013 4.839476 6.929729 6.060680 43 H 2.135774 7.981636 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675758 3.642079 2.556319 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406776 6.246580 2.638702 3.062198 47 H 4.424134 8.587781 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305343 0.000000 38 H 4.707836 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314859 5.415121 42 H 11.087599 12.242189 13.914317 11.557598 9.474953 43 H 9.723909 11.167466 13.133752 11.531375 9.223000 44 H 6.023373 7.103482 9.054769 8.290121 6.096449 45 H 4.826325 5.526171 7.338633 6.660480 4.587240 46 H 5.802895 6.868017 8.444690 6.372255 4.036944 47 H 5.371057 6.958146 8.858610 7.544367 5.157885 48 H 6.700403 8.105630 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392854 6.056010 4.762065 4.404353 47 H 4.891466 6.869914 5.981670 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508671876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2411 2233. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000032 0.000000675 0.000000241 2 9 0.000000314 0.000001112 0.000000679 3 9 -0.000000393 0.000000441 -0.000000083 4 8 -0.000000154 -0.000000006 -0.000000167 5 7 0.000000703 -0.000000007 0.000000258 6 7 0.000000796 -0.000000631 0.000000353 7 7 0.000000810 -0.000000489 0.000000380 8 7 -0.000000222 0.000000010 -0.000000043 9 7 -0.000000432 -0.000002110 -0.000001144 10 6 0.000000907 -0.000000833 0.000000335 11 6 0.000000886 -0.000000020 0.000000546 12 6 0.000000483 0.000000094 0.000000374 13 6 0.000000071 0.000000400 0.000000146 14 6 -0.000000148 0.000000608 0.000000164 15 6 -0.000000589 0.000000823 -0.000000054 16 6 -0.000000157 0.000000470 0.000000036 17 6 0.000000028 0.000000224 0.000000012 18 6 -0.000000114 -0.000000145 -0.000000023 19 6 -0.000000376 -0.000001769 -0.000000979 20 6 -0.000000231 -0.000000501 -0.000000348 21 6 -0.000000041 -0.000000688 -0.000000428 22 6 -0.000000102 -0.000001105 -0.000000567 23 6 -0.000000395 -0.000001308 -0.000000771 24 6 -0.000000498 -0.000001160 -0.000000818 25 6 -0.000000432 -0.000000780 -0.000000524 26 6 0.000000029 0.000000551 0.000000225 27 6 -0.000000174 0.000000400 0.000000024 28 6 -0.000000224 0.000000583 0.000000153 29 6 -0.000000043 0.000000975 0.000000340 30 6 0.000000120 0.000001143 0.000000532 31 6 0.000000146 0.000000928 0.000000494 32 1 0.000001000 -0.000001099 0.000000206 33 1 0.000000929 0.000000196 0.000000737 34 1 -0.000000186 -0.000000157 -0.000000099 35 1 -0.000000026 0.000000936 0.000000358 36 1 0.000000007 0.000000189 0.000000099 37 1 0.000000078 -0.000000510 -0.000000159 38 1 -0.000000018 -0.000001241 -0.000000535 39 1 -0.000000619 -0.000001356 -0.000000948 40 1 -0.000000510 -0.000000626 -0.000000603 41 1 -0.000000309 0.000000119 -0.000000161 42 1 -0.000000094 0.000001122 0.000000400 43 1 0.000000226 0.000001433 0.000000744 44 1 0.000000625 0.000000463 0.000000579 45 1 0.000000503 0.000000049 0.000000387 46 1 -0.000000756 0.000000556 -0.000000275 47 1 -0.000000752 0.000001027 -0.000000072 48 1 -0.000000634 0.000001014 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000033 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 22 78 DE= 3.73D-11 DEPred=-9.04D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00293 0.00318 0.00429 0.00496 Eigenvalues --- 0.00807 0.00969 0.01158 0.01469 0.01638 Eigenvalues --- 0.01809 0.01925 0.02050 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02296 0.02324 0.02421 Eigenvalues --- 0.02497 0.02541 0.03281 0.04690 0.04707 Eigenvalues --- 0.04934 0.05173 0.05521 0.05572 0.05594 Eigenvalues --- 0.05880 0.06074 0.06762 0.06938 0.07442 Eigenvalues --- 0.07767 0.08583 0.08643 0.09818 0.12804 Eigenvalues --- 0.15333 0.15680 0.15746 0.15921 0.15969 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16023 Eigenvalues --- 0.16035 0.16125 0.16316 0.16792 0.18522 Eigenvalues --- 0.19032 0.19350 0.20982 0.22050 0.22190 Eigenvalues --- 0.22376 0.23092 0.23266 0.23477 0.23938 Eigenvalues --- 0.24113 0.24585 0.24747 0.25007 0.25055 Eigenvalues --- 0.25110 0.25313 0.25826 0.26280 0.26779 Eigenvalues --- 0.27868 0.29561 0.30058 0.31174 0.31732 Eigenvalues --- 0.33094 0.34088 0.34455 0.34509 0.34587 Eigenvalues --- 0.34724 0.34783 0.34845 0.35353 0.35421 Eigenvalues --- 0.35428 0.35480 0.35496 0.35525 0.35638 Eigenvalues --- 0.35876 0.35977 0.36046 0.36851 0.37288 Eigenvalues --- 0.40389 0.40576 0.41403 0.42446 0.42473 Eigenvalues --- 0.43028 0.44387 0.45513 0.46044 0.46750 Eigenvalues --- 0.46960 0.47031 0.47657 0.47939 0.48111 Eigenvalues --- 0.48404 0.49221 0.49472 0.51511 0.52005 Eigenvalues --- 0.52818 0.54340 0.54607 0.56704 0.59813 Eigenvalues --- 0.65010 0.68389 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.98882199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75494274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.069554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815511 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689362 12.625418 4.551742 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211888 11.969810 10 6 0 3.042725 11.808923 5.576654 11 6 0 1.465890 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359668 9.011268 25 6 0 1.327911 5.932763 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504869 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864051 6.076386 33 1 0 0.809899 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733965 7.070133 8.957617 37 1 0 -1.029329 6.766380 10.479667 38 1 0 0.623684 5.733483 11.974792 39 1 0 3.196905 4.968994 8.608383 40 1 0 1.518700 5.986839 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109814 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261365 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441704 3.878007 5.595183 2.844826 0.000000 6 N 5.932556 5.178540 6.183392 3.081118 1.348558 7 N 7.627047 5.317495 5.639355 4.497266 2.190282 8 N 2.553689 5.261007 7.401288 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162474 10 C 7.212736 5.836304 6.158331 4.061088 2.081102 11 C 6.590337 4.010526 5.247920 3.810315 1.344467 12 C 4.083890 3.009822 5.825651 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712528 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722174 10.823916 6.068070 7.047824 22 C 6.069151 9.946560 11.619017 6.954016 7.956433 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891625 5.598238 7.133017 25 C 4.977817 7.982358 8.955257 4.460304 6.109933 26 C 5.261050 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000490 6.911404 6.799190 4.784354 3.123217 33 H 6.770904 3.402644 5.061333 4.301734 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844083 37 H 4.418990 8.735071 11.356053 6.572380 7.302778 38 H 6.765740 10.809865 12.668622 7.976309 8.807520 39 H 7.118184 9.739666 9.728025 5.785097 7.457365 40 H 4.922084 7.360944 7.943751 3.609398 5.608187 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146268 2.310781 6.150721 3.359431 2.072049 45 H 3.494614 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462105 4.386236 6.569879 3.940318 5.954645 48 H 4.608888 3.467647 4.877597 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268266 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409502 2.965170 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734253 6.925861 3.169077 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393332 6.482126 1.162500 9.107810 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549678 8.800978 3.730699 4.829858 7.730483 22 C 7.272748 9.523516 4.875029 3.508366 8.346541 23 C 7.192216 9.404056 5.085669 2.591194 8.173196 24 C 6.365126 8.535546 4.248331 3.508818 7.347703 25 C 5.532562 7.729290 2.867772 4.830918 6.648221 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406408 6.683360 13.777533 6.192891 31 C 4.901065 4.857240 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040984 1.904535 8.155329 4.397427 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901059 8.926668 3.349461 7.712913 8.201049 37 H 6.922039 9.126735 4.072057 5.633705 8.127017 38 H 8.106175 10.337673 5.833587 3.491101 9.148711 39 H 6.621121 8.679560 4.888205 3.492273 7.483300 40 H 5.116869 7.208258 2.520878 5.645223 6.209216 41 H 4.180575 4.546516 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905526 7.110290 43 H 6.702888 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207141 4.782705 4.811487 3.912241 4.669199 18 C 6.670128 4.379778 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380382 6.405417 6.522581 6.142142 6.763100 22 C 9.260050 7.483839 7.588116 7.339694 7.878682 23 C 9.258159 7.670879 7.619603 7.537170 7.927584 24 C 8.369490 6.824744 6.587485 6.593316 6.867890 25 C 7.391721 5.626510 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125513 5.740500 5.870767 4.948528 5.668804 37 H 8.625923 6.561963 6.816668 6.309085 7.040211 38 H 10.099612 8.346819 8.550952 8.270921 8.856914 39 H 8.616856 7.279910 6.927670 7.069044 7.210605 40 H 6.838870 5.136543 4.613822 4.607243 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479463 7.760305 32 H 6.769544 7.948970 7.063362 8.907680 7.160214 33 H 5.721092 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866040 44 H 3.376297 5.132744 5.001086 9.872148 6.121533 45 H 2.554506 3.921223 3.532263 8.118611 4.475735 46 H 2.763839 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911984 6.702077 27 C 8.692669 9.599125 9.350889 8.127895 7.044134 28 C 10.075423 10.981998 10.709319 9.464472 8.405340 29 C 10.838693 11.844919 11.698456 10.508243 9.367753 30 C 10.322948 11.429221 11.445691 10.350149 9.120512 31 C 8.969666 10.099872 10.177892 9.134803 7.873270 32 H 7.943715 8.392722 8.114954 7.343079 6.834486 33 H 9.099041 10.063888 10.120577 9.215974 8.157989 34 H 5.100224 5.994688 5.839510 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287172 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655638 7.380576 6.398146 42 H 11.915962 12.911128 12.735730 11.524930 10.406452 43 H 11.054720 12.213196 12.312601 11.262888 10.000607 44 H 7.088347 8.245436 8.554779 7.776745 6.540912 45 H 5.419367 6.517937 6.812134 6.091214 4.901697 46 H 6.433014 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178341 7.192344 33 H 3.149599 3.674751 4.083373 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049172 10.624131 12.009227 12.842782 12.380976 39 H 8.133354 8.164127 9.446259 10.582471 10.566458 40 H 5.880846 6.106273 7.444991 8.456443 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851140 8.754382 8.538558 5.212288 5.205248 37 H 9.142099 8.406937 9.278339 5.630280 6.814946 38 H 11.035544 9.153113 10.906475 7.019327 8.938877 39 H 9.428660 7.389109 9.489460 5.009790 8.078518 40 H 7.113423 6.462166 7.567541 2.739443 5.624334 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095746 6.552526 4.572885 44 H 2.807001 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587783 6.821958 3.869894 2.512084 48 H 3.062223 7.870172 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314882 5.415149 42 H 11.087599 12.242168 13.914301 11.557619 9.474976 43 H 9.723906 11.167444 13.133736 11.531395 9.223021 44 H 6.023359 7.103437 9.054737 8.290150 6.096484 45 H 4.826317 5.526125 7.338602 6.660511 4.587281 46 H 5.802898 6.868023 8.444693 6.372237 4.036920 47 H 5.371065 6.958164 8.858623 7.544345 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550728 5.128712 4.541504 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506932589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000019 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 885 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2604 2512. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000134 0.000000615 0.000000360 2 9 0.000000388 0.000001075 0.000000698 3 9 -0.000000367 0.000000415 -0.000000091 4 8 -0.000000059 -0.000000108 -0.000000112 5 7 0.000000534 -0.000000177 0.000000580 6 7 0.000000751 -0.000000565 0.000000163 7 7 0.000001097 -0.000000463 0.000000471 8 7 -0.000000037 0.000000013 -0.000000173 9 7 -0.000000414 -0.000002126 -0.000001138 10 6 0.000000856 -0.000000700 0.000000290 11 6 0.000000906 -0.000000192 0.000000498 12 6 0.000000569 0.000000194 0.000000291 13 6 0.000000078 0.000000354 0.000000269 14 6 -0.000000136 0.000000588 0.000000150 15 6 -0.000000669 0.000000872 -0.000000037 16 6 -0.000000399 0.000000446 0.000000095 17 6 -0.000000137 0.000000272 -0.000000008 18 6 -0.000000193 -0.000000076 -0.000000091 19 6 -0.000000632 -0.000001586 -0.000001192 20 6 -0.000000187 -0.000000490 -0.000000462 21 6 -0.000000070 -0.000000760 -0.000000214 22 6 -0.000000040 -0.000001159 -0.000000596 23 6 -0.000000190 -0.000001432 -0.000000675 24 6 -0.000000497 -0.000001148 -0.000000627 25 6 -0.000000307 -0.000000750 -0.000000584 26 6 -0.000000023 0.000000571 0.000000184 27 6 -0.000000146 0.000000362 0.000000050 28 6 -0.000000264 0.000000655 0.000000047 29 6 -0.000000011 0.000000953 0.000000345 30 6 0.000000117 0.000001119 0.000000622 31 6 0.000000033 0.000000966 0.000000440 32 1 0.000000964 -0.000001104 0.000000193 33 1 0.000000894 0.000000266 0.000000666 34 1 -0.000000169 -0.000000087 -0.000000132 35 1 -0.000000009 0.000000999 0.000000351 36 1 -0.000000042 0.000000201 0.000000072 37 1 0.000000060 -0.000000567 -0.000000155 38 1 -0.000000071 -0.000001258 -0.000000562 39 1 -0.000000623 -0.000001306 -0.000000978 40 1 -0.000000477 -0.000000619 -0.000000585 41 1 -0.000000320 0.000000114 -0.000000127 42 1 -0.000000093 0.000001121 0.000000402 43 1 0.000000235 0.000001430 0.000000743 44 1 0.000000575 0.000000469 0.000000615 45 1 0.000000472 0.000000024 0.000000314 46 1 -0.000000721 0.000000556 -0.000000264 47 1 -0.000000727 0.000001029 -0.000000079 48 1 -0.000000635 0.000000995 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000617 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 0.000000051 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 22 79 DE= -1.68D-11 DEPred=-9.07D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00287 0.00323 0.00414 0.00583 Eigenvalues --- 0.00796 0.00959 0.01145 0.01476 0.01640 Eigenvalues --- 0.01810 0.01924 0.02048 0.02080 0.02089 Eigenvalues --- 0.02139 0.02152 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02297 0.02329 0.02419 Eigenvalues --- 0.02497 0.02536 0.03281 0.04688 0.04709 Eigenvalues --- 0.04891 0.05186 0.05521 0.05571 0.05590 Eigenvalues --- 0.05847 0.06073 0.06762 0.06938 0.07450 Eigenvalues --- 0.07657 0.08575 0.08641 0.09806 0.12807 Eigenvalues --- 0.15349 0.15640 0.15736 0.15923 0.15971 Eigenvalues --- 0.15998 0.16001 0.16003 0.16011 0.16026 Eigenvalues --- 0.16033 0.16127 0.16356 0.16787 0.18385 Eigenvalues --- 0.19019 0.19380 0.21139 0.21983 0.22078 Eigenvalues --- 0.22331 0.23091 0.23247 0.23449 0.23945 Eigenvalues --- 0.24110 0.24581 0.24747 0.25009 0.25047 Eigenvalues --- 0.25109 0.25317 0.25829 0.26197 0.26795 Eigenvalues --- 0.27879 0.29569 0.30062 0.31199 0.31725 Eigenvalues --- 0.33061 0.34125 0.34455 0.34509 0.34589 Eigenvalues --- 0.34713 0.34777 0.34841 0.35353 0.35414 Eigenvalues --- 0.35422 0.35479 0.35498 0.35524 0.35627 Eigenvalues --- 0.35861 0.35971 0.36064 0.36859 0.37293 Eigenvalues --- 0.40335 0.40588 0.41390 0.42314 0.42466 Eigenvalues --- 0.43026 0.44358 0.45504 0.46036 0.46747 Eigenvalues --- 0.46960 0.47022 0.47664 0.47938 0.48111 Eigenvalues --- 0.48403 0.49164 0.49482 0.51445 0.51965 Eigenvalues --- 0.52766 0.54316 0.54574 0.56697 0.59820 Eigenvalues --- 0.65162 0.68362 1.26907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.87002178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72462070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.946539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976954 6.695881 2 9 0 -1.993769 10.815519 2.800094 3 9 0 2.387999 9.358638 -0.035179 4 8 0 1.080970 8.426202 4.480683 5 7 0 1.111593 11.204812 5.090105 6 7 0 2.123540 10.932247 5.938797 7 7 0 2.689390 12.625393 4.551733 8 7 0 -0.489882 7.380831 6.490548 9 7 0 3.765746 4.211900 11.969811 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465916 12.211264 4.272119 12 6 0 -0.110280 10.434046 5.116550 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476256 7.894448 5.808795 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115475 6.359750 10.059213 22 6 0 0.815408 5.786024 10.908552 23 6 0 2.015124 5.281616 10.386992 24 6 0 2.268624 5.359727 9.011277 25 6 0 1.327937 5.932820 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185948 9.288716 1.978975 28 6 0 1.300795 9.718913 0.666414 29 6 0 0.337342 10.504860 0.054681 30 6 0 -0.781147 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864034 6.076399 33 1 0 0.809936 12.608155 3.509835 34 1 0 0.896687 7.978657 5.329823 35 1 0 -2.211443 8.977896 4.142849 36 1 0 -2.733970 7.070131 8.957617 37 1 0 -1.029377 6.766281 10.479658 38 1 0 0.623640 5.733390 11.974781 39 1 0 3.196953 4.969098 8.608397 40 1 0 1.518745 5.986935 7.104754 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461070 10.822327 -0.974533 43 1 0 -1.567676 11.481687 0.370863 44 1 0 -0.941758 11.084269 4.839886 45 1 0 -0.250782 10.109822 6.149147 46 1 0 -0.486063 6.498854 3.638394 47 1 0 -2.261379 6.517988 3.635961 48 1 0 -1.366081 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634099 4.241136 4.792783 0.000000 5 N 5.441713 3.878012 5.595187 2.844822 0.000000 6 N 5.932557 5.178544 6.183412 3.081123 1.348558 7 N 7.627056 5.317505 5.639352 4.497252 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375934 9 N 9.342717 12.683197 13.134187 9.003077 10.162465 10 C 7.212739 5.836311 6.158347 4.061084 2.081102 11 C 6.590350 4.010534 5.247907 3.810299 1.344467 12 C 4.083900 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519321 4.972457 5.920387 18 C 2.540604 6.347054 8.769554 4.067628 5.338472 19 C 8.183046 11.567440 12.235305 7.969157 9.163720 20 C 3.979620 7.630077 9.466301 4.743877 6.049297 21 C 4.695143 8.722194 10.823930 6.068089 7.047862 22 C 6.069150 9.946576 11.619030 6.954032 7.956463 23 C 6.759138 10.210599 11.197446 6.756149 7.997351 24 C 6.292589 9.301207 9.891608 5.598221 7.132974 25 C 4.977820 7.982344 8.955239 4.460283 6.109888 26 C 5.261053 2.372395 3.624049 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911413 6.799214 4.784353 3.123217 33 H 6.770922 3.402652 5.061302 4.301714 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036193 6.844092 37 H 4.418988 8.735107 11.356081 6.572413 7.302849 38 H 6.765738 10.809891 12.668644 7.976333 8.807571 39 H 7.118188 9.739641 9.727994 5.785065 7.457294 40 H 4.922090 7.360915 7.943717 3.609352 5.608103 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310780 6.150720 3.359431 2.072051 45 H 3.494622 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471174 2.622920 5.177452 47 H 3.462094 4.386235 6.569876 3.940320 5.954644 48 H 4.608882 3.467644 4.877596 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177855 11.268242 7.627242 0.000000 10 C 1.320834 1.357194 5.737810 9.955384 0.000000 11 C 2.201402 1.321580 5.663890 11.337261 2.085684 12 C 2.431923 3.599885 3.369583 10.035230 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286447 14 C 4.606665 5.891343 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031013 8.037046 2.305437 7.755987 7.346729 18 C 5.243600 7.367133 1.377548 6.858368 6.549689 19 C 8.245453 10.393311 6.482126 1.162500 9.107789 20 C 5.632266 7.869115 2.461146 5.389699 6.856534 21 C 6.549713 8.801016 3.730705 4.829857 7.730519 22 C 7.272776 9.523546 4.875033 3.508365 8.346569 23 C 7.192205 9.404039 5.085670 2.591193 8.173178 24 C 6.365073 8.535483 4.248329 3.508817 7.347639 25 C 5.532506 7.729228 2.867768 4.830918 6.648156 26 C 4.016768 4.363155 4.421263 11.334532 4.646432 27 C 4.388674 4.473570 5.177135 11.499835 4.768895 28 C 5.472396 5.046932 6.526384 12.812882 5.613640 29 C 6.164088 5.500205 7.201683 13.904158 6.285853 30 C 5.905945 5.406416 6.683360 13.777532 6.192905 31 C 4.901075 4.857246 5.358596 12.559023 5.422571 32 H 2.100242 2.150325 6.358952 9.661401 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255720 5.040968 1.904535 8.155329 4.397418 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901059 8.926678 3.349461 7.712917 8.201051 37 H 6.922108 9.126814 4.072067 5.633704 8.127091 38 H 8.106227 10.337730 5.833593 3.491101 9.148766 39 H 6.621036 8.679459 4.888200 3.492274 7.483197 40 H 5.116770 7.208152 2.520869 5.645222 6.209106 41 H 4.180592 4.546506 4.919687 10.691037 4.575852 42 H 7.111261 6.225438 8.275001 14.905525 7.110307 43 H 6.702900 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955165 4.079746 10.964756 4.116326 45 H 2.521515 4.186221 2.760637 9.208589 3.749921 46 H 5.635322 6.960759 2.985411 9.629150 6.663782 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932346 4.175694 11.318304 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782716 4.811490 3.912241 4.669194 18 C 6.670130 4.379786 4.263670 3.667413 4.342862 19 C 10.375935 8.958931 8.918265 8.913417 9.256381 20 C 7.387265 5.359615 5.275729 4.929672 5.473852 21 C 8.380422 6.405453 6.522601 6.142148 6.763095 22 C 9.260081 7.483868 7.588133 7.339699 7.878679 23 C 9.258149 7.670882 7.619605 7.537172 7.927588 24 C 8.369439 6.824719 6.587470 6.593313 6.867902 25 C 7.391670 5.626482 5.332365 5.231771 5.558160 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725342 3.582787 2.532741 3.619712 3.661234 28 C 4.386364 4.722951 3.806979 4.766705 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092828 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211452 6.628631 7.627908 33 H 1.081161 2.855710 3.586410 4.860486 5.904842 34 H 4.399740 2.662405 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125527 5.740511 5.870770 4.948527 5.668798 37 H 8.626000 6.562025 6.816704 6.309097 7.040201 38 H 10.099667 8.346863 8.550977 8.270929 8.856907 39 H 8.616772 7.279865 6.927642 7.069037 7.210621 40 H 6.838777 5.136484 4.613784 4.607235 4.787306 41 H 4.020796 3.824282 2.724741 3.859920 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056874 43 H 4.995475 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809742 4.220780 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158131 3.762431 2.485271 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755405 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760308 32 H 6.769538 7.948967 7.063353 8.907653 7.160200 33 H 5.721095 7.615818 7.214216 11.288829 8.079676 34 H 2.422264 4.169647 3.154449 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376304 5.132759 5.001097 9.872151 6.121541 45 H 2.554507 3.921234 3.532271 8.118614 4.475742 46 H 2.763839 4.791487 4.182291 8.565369 5.077943 47 H 2.689287 4.480341 4.393030 9.430390 5.579092 48 H 3.434349 5.703658 5.399135 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029681 9.069763 9.021352 7.911969 6.702060 27 C 8.692686 9.599140 9.350889 8.127879 7.044116 28 C 10.075439 10.982013 10.709319 9.464456 8.405323 29 C 10.838710 11.844934 11.698456 10.508228 9.367736 30 C 10.322966 11.429237 11.445692 10.350135 9.120496 31 C 8.969685 10.099888 10.177893 9.134789 7.873255 32 H 7.943748 8.392747 8.114930 7.343005 6.834415 33 H 9.099083 10.063921 10.120570 9.215929 8.157943 34 H 5.100241 5.994702 5.839511 4.721664 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655638 7.380558 6.398127 42 H 11.915979 12.911143 12.735730 11.524915 10.406436 43 H 11.054739 12.213212 12.312602 11.262875 10.000593 44 H 7.088385 8.245467 8.554783 7.776724 6.540888 45 H 5.419406 6.517969 6.812139 6.091190 4.901668 46 H 6.433008 7.420050 7.299395 6.144411 4.914542 47 H 6.774076 7.930508 8.086625 7.124361 5.812865 48 H 7.825881 8.928165 8.927566 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598586 6.415540 7.178362 7.192362 33 H 3.149582 3.674723 4.083346 4.072504 3.594061 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335319 9.139582 10.509401 11.159079 10.518874 38 H 10.049197 10.624155 12.009250 12.842806 12.381001 39 H 8.133326 8.164096 9.446229 10.582442 10.566431 40 H 5.880810 6.106236 7.444957 8.456411 8.301185 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732262 5.437746 5.220764 47 H 4.003935 4.722986 5.634999 5.956011 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460276 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028781 4.975151 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851143 8.754379 8.538578 5.212291 5.205247 37 H 9.142134 8.407009 9.278416 5.630309 6.814959 38 H 11.035569 9.153167 10.906530 7.019348 8.938885 39 H 9.428634 7.388994 9.489382 5.009762 8.078510 40 H 7.113392 6.462049 7.567457 2.739397 5.624325 41 H 3.368912 5.261427 4.239374 3.170840 4.520487 42 H 3.389608 7.958016 4.839468 6.929728 6.060681 43 H 2.135774 7.981637 4.095745 6.552526 4.572886 44 H 2.807000 5.154147 2.675761 3.642079 2.556319 45 H 4.104641 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246575 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062221 7.870180 5.725851 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801076 10.081912 7.314850 5.415109 42 H 11.087599 12.242199 13.914325 11.557590 9.474945 43 H 9.723909 11.167478 13.133762 11.531369 9.222992 44 H 6.023374 7.103501 9.054783 8.290110 6.096435 45 H 4.826328 5.526193 7.338650 6.660468 4.587222 46 H 5.802894 6.868013 8.444686 6.372259 4.036951 47 H 5.371055 6.958137 8.858602 7.544373 5.157895 48 H 6.700402 8.105628 9.917234 8.081471 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562540 7.194527 6.083157 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404353 47 H 4.891465 6.869914 5.981671 4.903239 4.822849 48 H 3.550729 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507785706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000033 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000042 0.000000627 0.000000290 2 9 0.000000326 0.000001090 0.000000696 3 9 -0.000000393 0.000000448 -0.000000100 4 8 -0.000000117 -0.000000044 -0.000000293 5 7 0.000000504 -0.000000101 0.000000297 6 7 0.000000889 -0.000000583 0.000000348 7 7 0.000000875 -0.000000533 0.000000440 8 7 -0.000000301 0.000000051 -0.000000177 9 7 -0.000000547 -0.000002041 -0.000001253 10 6 0.000000897 -0.000000803 0.000000277 11 6 0.000000939 -0.000000011 0.000000626 12 6 0.000000555 0.000000013 0.000000312 13 6 0.000000128 0.000000527 0.000000171 14 6 -0.000000129 0.000000550 0.000000186 15 6 -0.000000583 0.000000843 -0.000000018 16 6 -0.000000041 0.000000434 0.000000079 17 6 -0.000000051 0.000000284 -0.000000003 18 6 -0.000000132 -0.000000165 0.000000031 19 6 -0.000000121 -0.000001923 -0.000000747 20 6 -0.000000202 -0.000000511 -0.000000310 21 6 -0.000000083 -0.000000656 -0.000000491 22 6 -0.000000133 -0.000001085 -0.000000595 23 6 -0.000000460 -0.000001282 -0.000000752 24 6 -0.000000549 -0.000001119 -0.000000938 25 6 -0.000000436 -0.000000784 -0.000000554 26 6 0.000000008 0.000000554 0.000000222 27 6 -0.000000143 0.000000379 0.000000013 28 6 -0.000000263 0.000000586 0.000000179 29 6 -0.000000009 0.000000987 0.000000307 30 6 0.000000143 0.000001121 0.000000545 31 6 0.000000098 0.000000944 0.000000501 32 1 0.000000972 -0.000001090 0.000000185 33 1 0.000000896 0.000000231 0.000000690 34 1 -0.000000215 -0.000000179 0.000000019 35 1 -0.000000042 0.000000980 0.000000334 36 1 0.000000036 0.000000172 0.000000106 37 1 0.000000087 -0.000000498 -0.000000161 38 1 -0.000000009 -0.000001244 -0.000000502 39 1 -0.000000593 -0.000001376 -0.000000940 40 1 -0.000000521 -0.000000630 -0.000000602 41 1 -0.000000317 0.000000133 -0.000000155 42 1 -0.000000090 0.000001115 0.000000410 43 1 0.000000214 0.000001433 0.000000750 44 1 0.000000609 0.000000491 0.000000526 45 1 0.000000490 0.000000057 0.000000411 46 1 -0.000000755 0.000000572 -0.000000277 47 1 -0.000000760 0.000001017 -0.000000075 48 1 -0.000000629 0.000001020 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000619 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 0.000000050 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 22 80 DE= -4.55D-13 DEPred=-1.95D-11 R= 2.34D-02 Trust test= 2.34D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00318 0.00434 0.00496 Eigenvalues --- 0.00806 0.00969 0.01155 0.01471 0.01639 Eigenvalues --- 0.01809 0.01925 0.02051 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02296 0.02328 0.02421 Eigenvalues --- 0.02497 0.02542 0.03282 0.04692 0.04707 Eigenvalues --- 0.04942 0.05165 0.05523 0.05571 0.05595 Eigenvalues --- 0.05868 0.06075 0.06763 0.06937 0.07444 Eigenvalues --- 0.07757 0.08583 0.08643 0.09816 0.12805 Eigenvalues --- 0.15317 0.15675 0.15727 0.15922 0.15969 Eigenvalues --- 0.15999 0.16001 0.16003 0.16010 0.16026 Eigenvalues --- 0.16034 0.16126 0.16322 0.16795 0.18498 Eigenvalues --- 0.19033 0.19362 0.21015 0.22050 0.22208 Eigenvalues --- 0.22397 0.23099 0.23255 0.23474 0.23936 Eigenvalues --- 0.24114 0.24591 0.24746 0.25011 0.25057 Eigenvalues --- 0.25110 0.25326 0.25825 0.26294 0.26770 Eigenvalues --- 0.27868 0.29566 0.30057 0.31177 0.31733 Eigenvalues --- 0.33086 0.34094 0.34453 0.34509 0.34585 Eigenvalues --- 0.34719 0.34773 0.34848 0.35354 0.35421 Eigenvalues --- 0.35425 0.35478 0.35496 0.35525 0.35635 Eigenvalues --- 0.35862 0.35974 0.36061 0.36883 0.37287 Eigenvalues --- 0.40393 0.40582 0.41437 0.42449 0.42458 Eigenvalues --- 0.43029 0.44385 0.45516 0.46037 0.46734 Eigenvalues --- 0.46960 0.47054 0.47654 0.47932 0.48111 Eigenvalues --- 0.48409 0.49234 0.49442 0.51565 0.51985 Eigenvalues --- 0.52827 0.54343 0.54623 0.56702 0.59805 Eigenvalues --- 0.65127 0.68370 1.27015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.39480903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73846542D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.736799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388012 9.358654 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969810 10 6 0 3.042726 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272131 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894441 5.808790 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115452 6.359799 10.059218 22 6 0 0.815431 5.786072 10.908557 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327913 5.932766 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894114 10.438532 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070131 8.957617 37 1 0 -1.029332 6.766374 10.479666 38 1 0 0.623681 5.733477 11.974792 39 1 0 3.196908 4.969001 8.608384 40 1 0 1.518703 5.986845 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370865 44 1 0 -0.941766 11.084258 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366065 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348558 7 N 7.627048 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162473 10 C 7.212737 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083891 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956435 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301219 9.891624 5.598237 7.133014 25 C 4.977817 7.982358 8.955256 4.460303 6.109931 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911404 6.799191 4.784354 3.123217 33 H 6.770905 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844084 37 H 4.418990 8.735073 11.356055 6.572382 7.302782 38 H 6.765740 10.809867 12.668623 7.976311 8.807523 39 H 7.118184 9.739665 9.728023 5.785095 7.457361 40 H 4.922084 7.360943 7.943749 3.609396 5.608182 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310781 6.150721 3.359431 2.072050 45 H 3.494616 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467647 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549681 8.800981 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365123 8.535543 4.248331 3.508817 7.347700 25 C 5.532559 7.729287 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777532 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901060 8.926670 3.349461 7.712913 8.201050 37 H 6.922043 9.126740 4.072057 5.633705 8.127022 38 H 8.106179 10.337677 5.833587 3.491101 9.148715 39 H 6.621116 8.679555 4.888205 3.492273 7.483294 40 H 5.116863 7.208252 2.520878 5.645223 6.209210 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521520 4.186220 2.760636 9.208585 3.749924 46 H 5.635319 6.960769 2.985407 9.629143 6.663783 47 H 6.634474 7.915125 3.468624 10.540268 7.739109 48 H 6.076570 6.932348 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782706 4.811487 3.912241 4.669199 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375948 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380385 6.405419 6.522582 6.142142 6.763100 22 C 9.260052 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927584 24 C 8.369487 6.824742 6.587484 6.593315 6.867891 25 C 7.391718 5.626508 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625928 6.561966 6.816670 6.309086 7.040210 38 H 10.099615 8.346821 8.550954 8.270921 8.856914 39 H 8.616851 7.279907 6.927668 7.069043 7.210606 40 H 6.838864 5.136539 4.613820 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769545 7.948972 7.063363 8.907680 7.160214 33 H 5.721092 7.615803 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132744 5.001086 9.872148 6.121533 45 H 2.554507 3.921224 3.532264 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911983 6.702076 27 C 8.692670 9.599126 9.350889 8.127894 7.044133 28 C 10.075424 10.981999 10.709319 9.464471 8.405339 29 C 10.838694 11.844920 11.698456 10.508242 9.367752 30 C 10.322949 11.429222 11.445691 10.350148 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873269 32 H 7.943718 8.392724 8.114954 7.343075 6.834483 33 H 9.099044 10.063890 10.120577 9.215972 8.157986 34 H 5.100225 5.994689 5.839510 4.721678 3.527337 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655638 7.380575 6.398145 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000606 44 H 7.088349 8.245438 8.554778 7.776743 6.540910 45 H 5.419368 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299389 6.144396 4.914527 47 H 6.774091 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192345 33 H 3.149597 3.674749 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139553 10.509372 11.159049 10.518843 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133353 8.164125 9.446257 10.582469 10.566457 40 H 5.880844 6.106271 7.444989 8.456441 8.301214 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986985 4.051900 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142101 8.406942 9.278343 5.630282 6.814947 38 H 11.035545 9.153118 10.906478 7.019328 8.938877 39 H 9.428659 7.389103 9.489455 5.009788 8.078518 40 H 7.113421 6.462159 7.567536 2.739440 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062223 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305358 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314880 5.415147 42 H 11.087599 12.242170 13.914303 11.557617 9.474974 43 H 9.723907 11.167446 13.133738 11.531393 9.223019 44 H 6.023360 7.103440 9.054739 8.290147 6.096481 45 H 4.826318 5.526129 7.338604 6.660508 4.587277 46 H 5.802897 6.868023 8.444692 6.372238 4.036922 47 H 5.371065 6.958163 8.858622 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541503 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506896391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000031 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2068 698. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000067 0.000000630 0.000000385 2 9 0.000000404 0.000001070 0.000000699 3 9 -0.000000357 0.000000410 -0.000000099 4 8 -0.000000078 -0.000000130 -0.000000079 5 7 0.000000705 -0.000000262 0.000000783 6 7 0.000000569 -0.000000476 -0.000000065 7 7 0.000001284 -0.000000326 0.000000440 8 7 -0.000000122 0.000000030 -0.000000176 9 7 -0.000000528 -0.000002058 -0.000001242 10 6 0.000000825 -0.000000816 0.000000406 11 6 0.000000650 -0.000000367 0.000000509 12 6 0.000000678 0.000000305 0.000000289 13 6 0.000000089 0.000000363 0.000000286 14 6 -0.000000152 0.000000582 0.000000140 15 6 -0.000000680 0.000000881 -0.000000033 16 6 -0.000000241 0.000000369 0.000000178 17 6 -0.000000155 0.000000271 0.000000021 18 6 -0.000000144 -0.000000038 -0.000000234 19 6 -0.000000226 -0.000001832 -0.000000823 20 6 -0.000000178 -0.000000500 -0.000000444 21 6 -0.000000104 -0.000000745 -0.000000256 22 6 -0.000000240 -0.000001074 -0.000000535 23 6 -0.000000318 -0.000001357 -0.000000802 24 6 -0.000000490 -0.000001115 -0.000000851 25 6 -0.000000349 -0.000000717 -0.000000617 26 6 -0.000000045 0.000000578 0.000000171 27 6 -0.000000154 0.000000357 0.000000072 28 6 -0.000000264 0.000000662 0.000000033 29 6 -0.000000018 0.000000963 0.000000338 30 6 0.000000113 0.000001112 0.000000650 31 6 0.000000037 0.000000951 0.000000430 32 1 0.000001001 -0.000001084 0.000000195 33 1 0.000000894 0.000000308 0.000000626 34 1 -0.000000163 -0.000000064 -0.000000160 35 1 -0.000000010 0.000001011 0.000000342 36 1 -0.000000048 0.000000200 0.000000072 37 1 0.000000078 -0.000000579 -0.000000149 38 1 -0.000000053 -0.000001275 -0.000000512 39 1 -0.000000578 -0.000001331 -0.000000964 40 1 -0.000000472 -0.000000627 -0.000000551 41 1 -0.000000322 0.000000116 -0.000000126 42 1 -0.000000090 0.000001120 0.000000400 43 1 0.000000235 0.000001428 0.000000743 44 1 0.000000563 0.000000450 0.000000615 45 1 0.000000460 0.000000028 0.000000273 46 1 -0.000000717 0.000000559 -0.000000262 47 1 -0.000000725 0.000001026 -0.000000081 48 1 -0.000000634 0.000000991 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000057 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 22 81 DE= -2.73D-12 DEPred=-1.74D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00173 0.00285 0.00325 0.00413 0.00598 Eigenvalues --- 0.00794 0.00958 0.01143 0.01478 0.01641 Eigenvalues --- 0.01810 0.01925 0.02048 0.02080 0.02089 Eigenvalues --- 0.02139 0.02152 0.02173 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02297 0.02333 0.02419 Eigenvalues --- 0.02497 0.02536 0.03280 0.04690 0.04709 Eigenvalues --- 0.04889 0.05188 0.05519 0.05572 0.05589 Eigenvalues --- 0.05842 0.06073 0.06764 0.06930 0.07453 Eigenvalues --- 0.07644 0.08582 0.08649 0.09804 0.12811 Eigenvalues --- 0.15354 0.15656 0.15738 0.15930 0.15975 Eigenvalues --- 0.15998 0.16001 0.16003 0.16011 0.16026 Eigenvalues --- 0.16036 0.16127 0.16359 0.16791 0.18348 Eigenvalues --- 0.19032 0.19367 0.21139 0.21963 0.22075 Eigenvalues --- 0.22328 0.23094 0.23251 0.23444 0.23941 Eigenvalues --- 0.24110 0.24556 0.24748 0.25009 0.25050 Eigenvalues --- 0.25111 0.25334 0.25830 0.26217 0.26795 Eigenvalues --- 0.27882 0.29567 0.30071 0.31203 0.31732 Eigenvalues --- 0.33043 0.34115 0.34454 0.34507 0.34584 Eigenvalues --- 0.34713 0.34785 0.34843 0.35354 0.35418 Eigenvalues --- 0.35422 0.35482 0.35495 0.35532 0.35607 Eigenvalues --- 0.35817 0.35970 0.36065 0.36914 0.37285 Eigenvalues --- 0.40330 0.40607 0.41451 0.42406 0.42470 Eigenvalues --- 0.43025 0.44359 0.45518 0.45933 0.46707 Eigenvalues --- 0.46959 0.47004 0.47678 0.47943 0.48110 Eigenvalues --- 0.48411 0.49120 0.49457 0.51530 0.51941 Eigenvalues --- 0.52800 0.54314 0.54555 0.56698 0.59840 Eigenvalues --- 0.65265 0.68350 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.64801149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72856623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.192442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815519 2.800093 3 9 0 2.387998 9.358636 -0.035180 4 8 0 1.080969 8.426203 4.480683 5 7 0 1.111594 11.204812 5.090105 6 7 0 2.123538 10.932247 5.938801 7 7 0 2.689394 12.625389 4.551734 8 7 0 -0.489882 7.380832 6.490548 9 7 0 3.765747 4.211901 11.969810 10 6 0 3.042737 11.808906 5.576663 11 6 0 1.465921 12.211260 4.272117 12 6 0 -0.110280 10.434048 5.116550 13 6 0 -0.055154 9.193708 4.184744 14 6 0 -1.353016 8.343201 4.379389 15 6 0 -1.366648 7.119368 3.456411 16 6 0 -1.476256 7.894449 5.808795 17 6 0 -2.183983 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115477 6.359745 10.059212 22 6 0 0.815407 5.786020 10.908551 23 6 0 2.015125 5.281616 10.386991 24 6 0 2.268627 5.359733 9.011278 25 6 0 1.327939 5.932825 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288716 1.978975 28 6 0 1.300794 9.718911 0.666413 29 6 0 0.337341 10.504859 0.054680 30 6 0 -0.781147 10.868671 0.796915 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864032 6.076406 33 1 0 0.809944 12.608151 3.509831 34 1 0 0.896686 7.978659 5.329823 35 1 0 -2.211444 8.977896 4.142850 36 1 0 -2.733969 7.070131 8.957617 37 1 0 -1.029381 6.766271 10.479657 38 1 0 0.623636 5.733381 11.974779 39 1 0 3.196958 4.969108 8.608397 40 1 0 1.518750 5.986945 7.104755 41 1 0 1.958567 8.674408 2.424214 42 1 0 0.461069 10.822325 -0.974535 43 1 0 -1.567677 11.481686 0.370861 44 1 0 -0.941758 11.084271 4.839884 45 1 0 -0.250784 10.109824 6.149146 46 1 0 -0.486065 6.498855 3.638394 47 1 0 -2.261380 6.517990 3.635962 48 1 0 -1.366083 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917008 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241135 4.792783 0.000000 5 N 5.441713 3.878013 5.595187 2.844820 0.000000 6 N 5.932554 5.178546 6.183417 3.081123 1.348557 7 N 7.627057 5.317508 5.639353 4.497248 2.190282 8 N 2.553689 5.261009 7.401286 2.756798 4.375932 9 N 9.342718 12.683199 13.134187 9.003078 10.162463 10 C 7.212737 5.836314 6.158352 4.061083 2.081102 11 C 6.590352 4.010537 5.247905 3.810295 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712520 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930196 4.262861 17 C 1.713002 6.334370 9.519321 4.972457 5.920387 18 C 2.540604 6.347055 8.769553 4.067628 5.338471 19 C 8.183047 11.567441 12.235305 7.969158 9.163719 20 C 3.979620 7.630078 9.466300 4.743877 6.049296 21 C 4.695143 8.722197 10.823931 6.068091 7.047865 22 C 6.069150 9.946579 11.619031 6.954034 7.956465 23 C 6.759138 10.210600 11.197445 6.756149 7.997350 24 C 6.292589 9.301207 9.891606 5.598219 7.132970 25 C 4.977820 7.982344 8.955237 4.460281 6.109883 26 C 5.261053 2.372395 3.624050 2.357579 3.009884 27 C 6.418431 3.621596 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602609 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911415 6.799221 4.784352 3.123217 33 H 6.770926 3.402655 5.061296 4.301709 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843760 2.286315 6.225413 3.355366 4.110843 36 H 2.447637 7.245063 10.599161 6.036193 6.844092 37 H 4.418987 8.735111 11.356084 6.572415 7.302854 38 H 6.765738 10.809894 12.668645 7.976336 8.807576 39 H 7.118188 9.739640 9.727990 5.785062 7.457286 40 H 4.922091 7.360913 7.943712 3.609347 5.608094 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364793 2.554701 4.507724 5.765582 5.433822 44 H 4.146286 2.310780 6.150719 3.359431 2.072051 45 H 3.494622 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622921 5.177452 47 H 3.462093 4.386235 6.569876 3.940321 5.954644 48 H 4.608881 3.467643 4.877595 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432120 0.000000 9 N 9.177852 11.268237 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955378 0.000000 11 C 2.201402 1.321580 5.663889 11.337258 2.085684 12 C 2.431922 3.599885 3.369583 10.035232 3.470369 13 C 3.293316 4.409497 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475510 10.044097 5.724266 15 C 5.734257 6.925856 3.169081 10.357259 6.777162 16 C 4.712074 6.427646 1.304424 8.888075 5.983157 17 C 6.031010 8.037045 2.305437 7.755987 7.346726 18 C 5.243597 7.367131 1.377548 6.858368 6.549686 19 C 8.245450 10.393306 6.482127 1.162500 9.107784 20 C 5.632263 7.869112 2.461146 5.389699 6.856530 21 C 6.549714 8.801018 3.730705 4.829857 7.730519 22 C 7.272776 9.523546 4.875034 3.508366 8.346568 23 C 7.192202 9.404034 5.085670 2.591194 8.173173 24 C 6.365066 8.535474 4.248328 3.508818 7.347629 25 C 5.532498 7.729220 2.867767 4.830918 6.648147 26 C 4.016771 4.363156 4.421263 11.334532 4.646434 27 C 4.388678 4.473570 5.177134 11.499835 4.768899 28 C 5.472400 5.046934 6.526384 12.812882 5.613645 29 C 6.164093 5.500209 7.201683 13.904158 6.285858 30 C 5.905949 5.406420 6.683360 13.777533 6.192910 31 C 4.901077 4.857249 5.358596 12.559024 5.422575 32 H 2.100242 2.150325 6.358948 9.661394 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255719 5.040965 1.904534 8.155330 4.397416 35 H 5.083011 6.122876 3.320554 10.940879 6.138148 36 H 6.901056 8.926677 3.349461 7.712918 8.201048 37 H 6.922111 9.126819 4.072068 5.633704 8.127094 38 H 8.106229 10.337733 5.833593 3.491101 9.148767 39 H 6.621027 8.679446 4.888200 3.492274 7.483184 40 H 5.116759 7.208138 2.520868 5.645223 6.209093 41 H 4.180595 4.546504 4.919686 10.691037 4.575855 42 H 7.111266 6.225441 8.275001 14.905525 7.110313 43 H 6.702903 6.075394 7.445079 14.691181 6.961564 44 H 3.259873 3.955166 4.079748 10.964758 4.116326 45 H 2.521514 4.186220 2.760637 9.208591 3.749920 46 H 5.635323 6.960758 2.985411 9.629151 6.663781 47 H 6.634474 7.915120 3.468626 10.540272 7.739108 48 H 6.076578 6.932347 4.175694 11.318304 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380374 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207154 4.782717 4.811491 3.912241 4.669193 18 C 6.670130 4.379787 4.263670 3.667413 4.342862 19 C 10.375932 8.958932 8.918266 8.913418 9.256382 20 C 7.387264 5.359616 5.275730 4.929672 5.473852 21 C 8.380425 6.405457 6.522604 6.142149 6.763094 22 C 9.260083 7.483872 7.588135 7.339700 7.878678 23 C 9.258146 7.670883 7.619605 7.537172 7.927589 24 C 8.369432 6.824718 6.587469 6.593313 6.867903 25 C 7.391663 5.626480 5.332363 5.231771 5.558161 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725340 3.582787 2.532741 3.619712 3.661233 28 C 4.386362 4.722951 3.806979 4.766705 4.653704 29 C 4.687460 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392972 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457197 5.211452 6.628630 7.627908 33 H 1.081161 2.855711 3.586408 4.860486 5.904841 34 H 4.399737 2.662405 1.921861 2.469287 3.061166 35 H 4.898405 2.735572 2.167467 1.093475 2.153836 36 H 8.125528 5.740512 5.870770 4.948527 5.668798 37 H 8.626006 6.562031 6.816707 6.309099 7.040200 38 H 10.099671 8.346868 8.550980 8.270930 8.856907 39 H 8.616762 7.279862 6.927639 7.069037 7.210623 40 H 6.838767 5.136479 4.613780 4.607234 4.787308 41 H 4.020793 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718342 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091383 2.176330 2.732748 4.175980 46 H 6.069879 4.220415 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719437 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942243 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748976 10.280311 6.755405 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214855 7.958869 12.718922 9.087943 31 C 4.528004 6.853197 6.606906 11.479465 7.760308 32 H 6.769536 7.948963 7.063348 8.907646 7.160194 33 H 5.721095 7.615821 7.214217 11.288827 8.079676 34 H 2.422264 4.169647 3.154448 7.092795 3.767673 35 H 2.118899 4.261974 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881643 4.632055 2.674495 3.407323 40 H 3.779967 4.033674 2.685932 4.590964 2.151840 41 H 4.884848 7.125357 6.264159 9.745235 6.892267 42 H 7.638013 10.050834 9.621923 13.914192 10.608679 43 H 6.515194 8.777079 8.662187 13.614419 9.866044 44 H 3.376306 5.132762 5.001099 9.872154 6.121544 45 H 2.554507 3.921235 3.532273 8.118616 4.475744 46 H 2.763839 4.791487 4.182291 8.565370 5.077943 47 H 2.689287 4.480340 4.393029 9.430391 5.579091 48 H 3.434349 5.703658 5.399135 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029683 9.069765 9.021352 7.911968 6.702059 27 C 8.692687 9.599141 9.350889 8.127877 7.044114 28 C 10.075440 10.982014 10.709318 9.464454 8.405321 29 C 10.838712 11.844936 11.698456 10.508226 9.367735 30 C 10.322968 11.429239 11.445692 10.350134 9.120495 31 C 8.969687 10.099890 10.177894 9.134788 7.873254 32 H 7.943746 8.392744 8.114923 7.342994 6.834404 33 H 9.099086 10.063924 10.120569 9.215923 8.157937 34 H 5.100243 5.994704 5.839511 4.721663 3.527316 35 H 6.800819 8.069982 8.397361 7.540805 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243332 9.035130 8.655637 7.380556 6.398125 42 H 11.915980 12.911144 12.735730 11.524913 10.406434 43 H 11.054741 12.213214 12.312603 11.262874 10.000592 44 H 7.088390 8.245472 8.554786 7.776724 6.540888 45 H 5.419411 6.517974 6.812141 6.091190 4.901667 46 H 6.433008 7.420050 7.299396 6.144412 4.914544 47 H 6.774074 7.930507 8.086625 7.124363 5.812867 48 H 7.825880 8.928164 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615584 5.598590 6.415546 7.178368 7.192367 33 H 3.149579 3.674718 4.083340 4.072501 3.594061 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335322 9.139584 10.509403 11.159082 10.518878 38 H 10.049200 10.624157 12.009252 12.842808 12.381004 39 H 8.133323 8.164093 9.446226 10.582440 10.566429 40 H 5.880807 6.106232 7.444953 8.456408 8.301182 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220763 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028779 4.975148 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851144 8.754375 8.538581 5.212291 5.205246 37 H 9.142137 8.407011 9.278424 5.630312 6.814960 38 H 11.035572 9.153167 10.906536 7.019350 8.938886 39 H 9.428632 7.388979 9.489373 5.009760 8.078510 40 H 7.113389 6.462034 7.567447 2.739392 5.624324 41 H 3.368912 5.261430 4.239368 3.170839 4.520487 42 H 3.389608 7.958024 4.839465 6.929728 6.060682 43 H 2.135774 7.981643 4.095746 6.552525 4.572887 44 H 2.807000 5.154147 2.675763 3.642080 2.556321 45 H 4.104640 4.599775 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246573 2.638703 3.062198 47 H 4.424134 8.587782 6.821950 3.869897 2.512085 48 H 3.062220 7.870181 5.725849 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305332 0.000000 38 H 4.707832 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801079 10.081913 7.314847 5.415105 42 H 11.087600 12.242202 13.914327 11.557587 9.474941 43 H 9.723911 11.167482 13.133765 11.531367 9.222990 44 H 6.023377 7.103509 9.054789 8.290108 6.096431 45 H 4.826329 5.526200 7.338656 6.660466 4.587218 46 H 5.802893 6.868012 8.444685 6.372261 4.036953 47 H 5.371054 6.958134 8.858601 7.544376 5.157899 48 H 6.700401 8.105628 9.917234 8.081472 5.697097 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891464 6.869913 5.981671 4.903240 4.822848 48 H 3.550729 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507603589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000034 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000607 0.000000299 2 9 0.000000334 0.000001082 0.000000709 3 9 -0.000000394 0.000000449 -0.000000105 4 8 -0.000000096 -0.000000052 -0.000000357 5 7 0.000000456 -0.000000022 0.000000249 6 7 0.000000975 -0.000000639 0.000000433 7 7 0.000000756 -0.000000577 0.000000411 8 7 -0.000000275 0.000000018 -0.000000132 9 7 -0.000000522 -0.000002058 -0.000001232 10 6 0.000000910 -0.000000784 0.000000268 11 6 0.000001004 0.000000042 0.000000603 12 6 0.000000552 -0.000000049 0.000000272 13 6 0.000000160 0.000000550 0.000000177 14 6 -0.000000115 0.000000506 0.000000178 15 6 -0.000000588 0.000000863 -0.000000002 16 6 -0.000000133 0.000000494 0.000000002 17 6 -0.000000018 0.000000307 -0.000000047 18 6 -0.000000120 -0.000000211 0.000000159 19 6 -0.000000190 -0.000001876 -0.000000812 20 6 -0.000000208 -0.000000498 -0.000000325 21 6 -0.000000049 -0.000000663 -0.000000555 22 6 -0.000000095 -0.000001097 -0.000000616 23 6 -0.000000483 -0.000001273 -0.000000748 24 6 -0.000000566 -0.000001116 -0.000000918 25 6 -0.000000466 -0.000000780 -0.000000496 26 6 0.000000021 0.000000554 0.000000212 27 6 -0.000000127 0.000000376 -0.000000004 28 6 -0.000000288 0.000000589 0.000000200 29 6 0.000000026 0.000000983 0.000000294 30 6 0.000000146 0.000001119 0.000000551 31 6 0.000000060 0.000000949 0.000000506 32 1 0.000000965 -0.000001093 0.000000183 33 1 0.000000927 0.000000217 0.000000732 34 1 -0.000000234 -0.000000192 0.000000079 35 1 -0.000000042 0.000001005 0.000000330 36 1 0.000000039 0.000000164 0.000000104 37 1 0.000000086 -0.000000496 -0.000000150 38 1 -0.000000000 -0.000001243 -0.000000511 39 1 -0.000000598 -0.000001381 -0.000000930 40 1 -0.000000512 -0.000000642 -0.000000615 41 1 -0.000000329 0.000000142 -0.000000154 42 1 -0.000000090 0.000001114 0.000000413 43 1 0.000000208 0.000001435 0.000000750 44 1 0.000000591 0.000000499 0.000000513 45 1 0.000000475 0.000000060 0.000000440 46 1 -0.000000748 0.000000575 -0.000000276 47 1 -0.000000759 0.000001016 -0.000000076 48 1 -0.000000627 0.000001022 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000062 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 22 82 DE= 1.50D-11 DEPred=-2.19D-11 R=-6.84D-01 Trust test=-6.84D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00174 0.00301 0.00320 0.00435 0.00498 Eigenvalues --- 0.00807 0.00969 0.01154 0.01473 0.01640 Eigenvalues --- 0.01809 0.01925 0.02051 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02296 0.02332 0.02422 Eigenvalues --- 0.02497 0.02543 0.03280 0.04693 0.04709 Eigenvalues --- 0.04941 0.05161 0.05522 0.05571 0.05596 Eigenvalues --- 0.05865 0.06077 0.06764 0.06933 0.07446 Eigenvalues --- 0.07763 0.08583 0.08646 0.09818 0.12805 Eigenvalues --- 0.15318 0.15677 0.15727 0.15923 0.15969 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16024 Eigenvalues --- 0.16037 0.16123 0.16318 0.16797 0.18463 Eigenvalues --- 0.19039 0.19354 0.21010 0.22049 0.22207 Eigenvalues --- 0.22389 0.23099 0.23256 0.23474 0.23930 Eigenvalues --- 0.24105 0.24579 0.24746 0.25010 0.25061 Eigenvalues --- 0.25106 0.25325 0.25825 0.26317 0.26760 Eigenvalues --- 0.27872 0.29564 0.30067 0.31184 0.31747 Eigenvalues --- 0.33094 0.34062 0.34452 0.34508 0.34581 Eigenvalues --- 0.34717 0.34787 0.34850 0.35355 0.35421 Eigenvalues --- 0.35428 0.35480 0.35496 0.35525 0.35638 Eigenvalues --- 0.35850 0.35977 0.36061 0.36923 0.37296 Eigenvalues --- 0.40407 0.40582 0.41446 0.42459 0.42522 Eigenvalues --- 0.43024 0.44389 0.45514 0.46030 0.46749 Eigenvalues --- 0.46961 0.47010 0.47659 0.47926 0.48108 Eigenvalues --- 0.48424 0.49245 0.49406 0.51543 0.51962 Eigenvalues --- 0.52870 0.54346 0.54629 0.56712 0.59812 Eigenvalues --- 0.65193 0.68406 1.27082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.27851693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74261789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 -0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55961 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57803 0.00000 0.00000 0.00002 0.00002 2.57804 D16 0.53799 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54224 0.00000 0.00000 0.00002 0.00002 1.54226 D18 -0.60330 0.00000 0.00000 0.00002 0.00002 -0.60329 D19 -2.64334 0.00000 0.00000 0.00002 0.00002 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00001 0.00001 0.92864 D31 3.04467 0.00000 0.00000 0.00001 0.00001 3.04468 D32 -1.12491 -0.00000 0.00000 0.00001 0.00001 -1.12490 D33 3.05678 0.00000 0.00000 0.00001 0.00001 3.05679 D34 -1.11037 0.00000 0.00000 0.00001 0.00001 -1.11036 D35 1.00324 -0.00000 0.00000 0.00001 0.00001 1.00325 D36 -1.13812 0.00000 0.00000 0.00001 0.00001 -1.13811 D37 0.97792 -0.00000 0.00000 0.00001 0.00001 0.97793 D38 3.09153 -0.00000 0.00000 0.00001 0.00001 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00746 0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 -0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98944 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36329 D64 -0.80570 -0.00000 0.00000 -0.00000 -0.00000 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 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0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13295 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.313941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976950 6.695877 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689364 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969811 10 6 0 3.042727 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272132 12 6 0 -0.110283 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277410 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281610 10.386991 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327912 5.932765 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504869 0.054686 30 6 0 -0.781143 10.868674 0.796919 31 6 0 -0.894114 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070130 8.957616 37 1 0 -1.029332 6.766376 10.479666 38 1 0 0.623681 5.733479 11.974792 39 1 0 3.196908 4.968999 8.608384 40 1 0 1.518702 5.986843 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461078 10.822338 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 -0.941766 11.084258 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638393 47 1 0 -2.261366 6.517979 3.635952 48 1 0 -1.366064 7.427756 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348557 7 N 7.627049 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134190 9.003078 10.162473 10 C 7.212738 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930195 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235307 7.969158 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997356 24 C 6.292586 9.301220 9.891624 5.598238 7.133015 25 C 4.977817 7.982358 8.955256 4.460304 6.109931 26 C 5.261051 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911404 6.799191 4.784354 3.123217 33 H 6.770906 3.402643 5.061330 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844085 37 H 4.418990 8.735072 11.356054 6.572382 7.302781 38 H 6.765740 10.809866 12.668623 7.976311 8.807522 39 H 7.118184 9.739665 9.728024 5.785096 7.457361 40 H 4.922084 7.360943 7.943750 3.609397 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310781 6.150721 3.359431 2.072050 45 H 3.494617 3.840859 6.765598 2.718806 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177454 47 H 3.462103 4.386236 6.569879 3.940319 5.954645 48 H 4.608887 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357254 6.777161 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031015 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461146 5.389698 6.856544 21 C 6.549680 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365124 8.535544 4.248331 3.508818 7.347701 25 C 5.532559 7.729288 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768884 28 C 5.472378 5.046932 6.526385 12.812884 5.613625 29 C 6.164073 5.500199 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100243 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083014 6.122874 3.320554 10.940879 6.138149 36 H 6.901061 8.926671 3.349461 7.712912 8.201051 37 H 6.922042 9.126739 4.072057 5.633705 8.127021 38 H 8.106178 10.337676 5.833587 3.491101 9.148714 39 H 6.621117 8.679556 4.888205 3.492273 7.483295 40 H 5.116865 7.208253 2.520878 5.645223 6.209211 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225430 8.275001 14.905526 7.110290 43 H 6.702889 6.075377 7.445078 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635319 6.960769 2.985407 9.629144 6.663783 47 H 6.634473 7.915125 3.468625 10.540268 7.739109 48 H 6.076569 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375948 8.958929 8.918266 8.913417 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380384 6.405418 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369487 6.824742 6.587485 6.593316 6.867891 25 C 7.391719 5.626509 5.332382 5.231775 5.558149 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082116 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668803 37 H 8.625927 6.561965 6.816669 6.309086 7.040210 38 H 10.099614 8.346820 8.550953 8.270921 8.856914 39 H 8.616852 7.279908 6.927669 7.069044 7.210606 40 H 6.838866 5.136540 4.613821 4.607243 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783240 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845204 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769544 7.948972 7.063363 8.907679 7.160214 33 H 5.721092 7.615804 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779970 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914193 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001086 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430388 5.579094 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127895 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508243 9.367752 30 C 10.322948 11.429222 11.445691 10.350149 9.120511 31 C 8.969667 10.099873 10.177892 9.134803 7.873270 32 H 7.943717 8.392723 8.114953 7.343076 6.834484 33 H 9.099043 10.063890 10.120577 9.215972 8.157987 34 H 5.100225 5.994689 5.839510 4.721679 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380576 6.398146 42 H 11.915963 12.911129 12.735730 11.524929 10.406452 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776743 6.540910 45 H 5.419368 6.517937 6.812133 6.091212 4.901695 46 H 6.433014 7.420053 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192344 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049174 10.624132 12.009228 12.842783 12.380977 39 H 8.133353 8.164126 9.446258 10.582470 10.566458 40 H 5.880845 6.106272 7.444990 8.456442 8.301215 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220770 47 H 4.003936 4.722988 5.635000 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117555 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142100 8.406941 9.278342 5.630281 6.814946 38 H 11.035545 9.153116 10.906477 7.019328 8.938877 39 H 9.428660 7.389104 9.489456 5.009789 8.078518 40 H 7.113422 6.462161 7.567537 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025016 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314882 5.415148 42 H 11.087599 12.242169 13.914302 11.557618 9.474975 43 H 9.723907 11.167445 13.133737 11.531394 9.223020 44 H 6.023360 7.103439 9.054738 8.290148 6.096482 45 H 4.826319 5.526127 7.338603 6.660508 4.587278 46 H 5.802897 6.868023 8.444693 6.372239 4.036922 47 H 5.371064 6.958164 8.858623 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891466 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506710719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000036 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 0.000000605 0.000000416 2 9 0.000000394 0.000001069 0.000000715 3 9 -0.000000369 0.000000415 -0.000000091 4 8 -0.000000028 -0.000000150 -0.000000119 5 7 0.000000452 -0.000000251 0.000000675 6 7 0.000000791 -0.000000594 0.000000163 7 7 0.000001151 -0.000000535 0.000000576 8 7 -0.000000010 0.000000007 -0.000000214 9 7 -0.000000489 -0.000002084 -0.000001208 10 6 0.000000840 -0.000000586 0.000000189 11 6 0.000000941 -0.000000150 0.000000451 12 6 0.000000595 0.000000203 0.000000250 13 6 0.000000086 0.000000346 0.000000308 14 6 -0.000000130 0.000000565 0.000000156 15 6 -0.000000697 0.000000892 -0.000000022 16 6 -0.000000418 0.000000423 0.000000109 17 6 -0.000000184 0.000000298 -0.000000025 18 6 -0.000000201 -0.000000069 -0.000000083 19 6 -0.000000366 -0.000001740 -0.000000949 20 6 -0.000000165 -0.000000491 -0.000000461 21 6 -0.000000104 -0.000000745 -0.000000253 22 6 -0.000000205 -0.000001078 -0.000000551 23 6 -0.000000246 -0.000001406 -0.000000733 24 6 -0.000000492 -0.000001130 -0.000000805 25 6 -0.000000343 -0.000000715 -0.000000615 26 6 -0.000000044 0.000000587 0.000000166 27 6 -0.000000120 0.000000348 0.000000043 28 6 -0.000000282 0.000000678 0.000000018 29 6 0.000000005 0.000000950 0.000000349 30 6 0.000000130 0.000001105 0.000000645 31 6 0.000000006 0.000000974 0.000000407 32 1 0.000000941 -0.000001117 0.000000193 33 1 0.000000872 0.000000289 0.000000645 34 1 -0.000000180 -0.000000065 -0.000000120 35 1 -0.000000003 0.000001026 0.000000343 36 1 -0.000000042 0.000000203 0.000000059 37 1 0.000000091 -0.000000569 -0.000000145 38 1 -0.000000051 -0.000001255 -0.000000520 39 1 -0.000000594 -0.000001343 -0.000000973 40 1 -0.000000472 -0.000000649 -0.000000563 41 1 -0.000000326 0.000000118 -0.000000114 42 1 -0.000000092 0.000001119 0.000000407 43 1 0.000000232 0.000001428 0.000000745 44 1 0.000000558 0.000000473 0.000000609 45 1 0.000000462 0.000000022 0.000000312 46 1 -0.000000707 0.000000558 -0.000000260 47 1 -0.000000716 0.000001030 -0.000000083 48 1 -0.000000632 0.000000991 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000618 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 0.000000045 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 22 83 DE= -8.19D-12 DEPred=-2.31D-11 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00318 0.00416 0.00547 Eigenvalues --- 0.00798 0.00963 0.01154 0.01474 0.01640 Eigenvalues --- 0.01810 0.01925 0.02049 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02297 0.02332 0.02420 Eigenvalues --- 0.02497 0.02538 0.03281 0.04692 0.04710 Eigenvalues --- 0.04904 0.05184 0.05521 0.05572 0.05591 Eigenvalues --- 0.05863 0.06079 0.06764 0.06943 0.07450 Eigenvalues --- 0.07717 0.08578 0.08647 0.09817 0.12813 Eigenvalues --- 0.15354 0.15658 0.15749 0.15926 0.15973 Eigenvalues --- 0.15998 0.16001 0.16003 0.16010 0.16023 Eigenvalues --- 0.16038 0.16128 0.16364 0.16792 0.18474 Eigenvalues --- 0.19027 0.19370 0.21074 0.22032 0.22101 Eigenvalues --- 0.22345 0.23099 0.23248 0.23442 0.23935 Eigenvalues --- 0.24105 0.24571 0.24751 0.25009 0.25051 Eigenvalues --- 0.25115 0.25335 0.25829 0.26243 0.26778 Eigenvalues --- 0.27884 0.29569 0.30083 0.31225 0.31739 Eigenvalues --- 0.33057 0.34153 0.34454 0.34509 0.34592 Eigenvalues --- 0.34720 0.34786 0.34843 0.35356 0.35422 Eigenvalues --- 0.35427 0.35483 0.35496 0.35532 0.35623 Eigenvalues --- 0.35861 0.35973 0.36085 0.36932 0.37297 Eigenvalues --- 0.40355 0.40602 0.41443 0.42435 0.42482 Eigenvalues --- 0.43021 0.44379 0.45513 0.45958 0.46729 Eigenvalues --- 0.46958 0.47014 0.47669 0.47960 0.48124 Eigenvalues --- 0.48417 0.49178 0.49480 0.51548 0.51942 Eigenvalues --- 0.52785 0.54324 0.54569 0.56712 0.59857 Eigenvalues --- 0.65399 0.68386 1.27083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.73096997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76919231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.880504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358644 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932242 5.938797 7 7 0 2.689385 12.625396 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211903 11.969811 10 6 0 3.042735 11.808907 5.576661 11 6 0 1.465911 12.211267 4.272126 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193705 4.184744 14 6 0 -1.353015 8.343198 4.379386 15 6 0 -1.366644 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864779 7.031655 7.769283 19 6 0 2.980463 4.691934 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115467 6.359767 10.059214 22 6 0 0.815416 5.786043 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268617 5.359712 9.011274 25 6 0 1.327929 5.932804 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185950 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868672 0.796918 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864031 6.076400 33 1 0 0.809929 12.608162 3.509846 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733969 7.070127 8.957615 37 1 0 -1.029363 6.766312 10.479660 38 1 0 0.623654 5.733422 11.974784 39 1 0 3.196940 4.969070 8.608392 40 1 0 1.518732 5.986906 7.104749 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481687 0.370864 44 1 0 -0.941760 11.084266 4.839885 45 1 0 -0.250786 10.109819 6.149147 46 1 0 -0.486061 6.498853 3.638391 47 1 0 -2.261376 6.517986 3.635957 48 1 0 -1.366078 7.427762 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917006 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441711 3.878012 5.595186 2.844823 0.000000 6 N 5.932557 5.178544 6.183407 3.081120 1.348558 7 N 7.627055 5.317506 5.639353 4.497255 2.190283 8 N 2.553689 5.261006 7.401287 2.756797 4.375932 9 N 9.342717 12.683195 13.134187 9.003075 10.162460 10 C 7.212738 5.836312 6.158344 4.061084 2.081102 11 C 6.590348 4.010535 5.247911 3.810303 1.344467 12 C 4.083899 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805990 5.594901 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262861 17 C 1.713002 6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743876 6.049293 21 C 4.695144 8.722186 10.823925 6.068082 7.047846 22 C 6.069150 9.946569 11.619025 6.954026 7.956448 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891612 5.598224 7.132982 25 C 4.977819 7.982347 8.955244 4.460288 6.109897 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588266 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799208 4.784351 3.123217 33 H 6.770920 3.402654 5.061311 4.301720 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242178 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447638 7.245061 10.599162 6.036193 6.844089 37 H 4.418988 8.735094 11.356072 6.572402 7.302823 38 H 6.765738 10.809881 12.668636 7.976324 8.807550 39 H 7.118187 9.739647 9.728003 5.785073 7.457310 40 H 4.922088 7.360923 7.943727 3.609365 5.608125 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204252 4.648603 5.471175 2.622919 5.177452 47 H 3.462095 4.386234 6.569878 3.940320 5.954645 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177850 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470369 13 C 3.293314 4.409498 2.965170 10.001244 4.286447 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983158 17 C 6.031011 8.037043 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549687 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549696 8.800998 3.730703 4.829858 7.730501 22 C 7.272760 9.523528 4.875032 3.508366 8.346551 23 C 7.192200 9.404035 5.085670 2.591194 8.173173 24 C 6.365081 8.535494 4.248330 3.508818 7.347648 25 C 5.532516 7.729240 2.867769 4.830918 6.648168 26 C 4.016765 4.363157 4.421262 11.334530 4.646430 27 C 4.388670 4.473572 5.177135 11.499834 4.768892 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164085 5.500207 7.201683 13.904156 6.285851 30 C 5.905943 5.406418 6.683359 13.777530 6.192904 31 C 4.901073 4.857247 5.358595 12.559021 5.422571 32 H 2.100242 2.150325 6.358950 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040969 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926675 3.349461 7.712916 8.201048 37 H 6.922081 9.126784 4.072063 5.633705 8.127062 38 H 8.106203 10.337704 5.833591 3.491102 9.148740 39 H 6.621054 8.679480 4.888202 3.492274 7.483218 40 H 5.116794 7.208178 2.520872 5.645223 6.209133 41 H 4.180586 4.546507 4.919688 10.691036 4.575849 42 H 7.111258 6.225439 8.275000 14.905523 7.110305 43 H 6.702899 6.075390 7.445078 14.691178 6.961558 44 H 3.259874 3.955164 4.079745 10.964753 4.116326 45 H 2.521518 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634473 7.915122 3.468626 10.540273 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207149 4.782714 4.811489 3.912241 4.669195 18 C 6.670128 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958928 8.918264 8.913417 9.256382 20 C 7.387261 5.359611 5.275727 4.929672 5.473853 21 C 8.380405 6.405440 6.522594 6.142146 6.763097 22 C 9.260065 7.483857 7.588126 7.339697 7.878681 23 C 9.258145 7.670879 7.619603 7.537171 7.927589 24 C 8.369448 6.824724 6.587473 6.593314 6.867900 25 C 7.391680 5.626488 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399742 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625972 6.562004 6.816692 6.309093 7.040205 38 H 10.099644 8.346847 8.550968 8.270926 8.856911 39 H 8.616791 7.279877 6.927649 7.069039 7.210619 40 H 6.838801 5.136501 4.613794 4.607237 4.787301 41 H 4.020800 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732748 4.175979 46 H 6.069884 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942241 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528003 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907648 7.160196 33 H 5.721095 7.615814 7.214214 11.288826 8.079673 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162681 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779969 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376303 5.132757 5.001095 9.872149 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182293 8.565370 5.077944 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703659 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702064 27 C 8.692680 9.599134 9.350888 8.127882 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844928 11.698455 10.508231 9.367740 30 C 10.322959 11.429231 11.445690 10.350138 9.120500 31 C 8.969678 10.099881 10.177891 9.134791 7.873258 32 H 7.943729 8.392729 8.114925 7.343016 6.834427 33 H 9.099066 10.063906 10.120567 9.215937 8.157953 34 H 5.100234 5.994696 5.839509 4.721667 3.527322 35 H 6.800816 8.069980 8.397361 7.540806 6.166299 36 H 2.928256 4.248902 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380563 6.398132 42 H 11.915973 12.911137 12.735728 11.524918 10.406440 43 H 11.054732 12.213206 12.312600 11.262877 10.000596 44 H 7.088373 8.245457 8.554781 7.776729 6.540895 45 H 5.419393 6.517958 6.812136 6.091196 4.901676 46 H 6.433012 7.420053 7.299396 6.144409 4.914540 47 H 6.774082 7.930514 8.086626 7.124357 5.812861 48 H 7.825883 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415535 7.178358 7.192359 33 H 3.149589 3.674732 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335307 9.139572 10.509391 11.159068 10.518863 38 H 10.049188 10.624146 12.009242 12.842797 12.380992 39 H 8.133333 8.164104 9.446237 10.582450 10.566438 40 H 5.880820 6.106247 7.444967 8.456420 8.301193 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732263 5.437746 5.220764 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923650 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765316 3.473883 0.000000 36 H 7.851142 8.754378 8.538573 5.212290 5.205247 37 H 9.142122 8.406979 9.278389 5.630299 6.814955 38 H 11.035560 9.153140 10.906508 7.019339 8.938882 39 H 9.428640 7.389017 9.489400 5.009769 8.078513 40 H 7.113400 6.462076 7.567480 2.739410 5.624328 41 H 3.368912 5.261421 4.239382 3.170841 4.520488 42 H 3.389608 7.958012 4.839476 6.929729 6.060680 43 H 2.135774 7.981636 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675758 3.642079 2.556319 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406776 6.246581 2.638702 3.062198 47 H 4.424134 8.587780 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305343 0.000000 38 H 4.707836 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314859 5.415121 42 H 11.087599 12.242189 13.914316 11.557598 9.474954 43 H 9.723909 11.167466 13.133752 11.531376 9.223000 44 H 6.023373 7.103482 9.054768 8.290121 6.096449 45 H 4.826325 5.526170 7.338633 6.660480 4.587240 46 H 5.802895 6.868018 8.444690 6.372255 4.036944 47 H 5.371057 6.958146 8.858610 7.544367 5.157885 48 H 6.700403 8.105630 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392854 6.056010 4.762065 4.404353 47 H 4.891466 6.869914 5.981670 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508688977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3045 2474. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000675 0.000000242 2 9 0.000000312 0.000001113 0.000000679 3 9 -0.000000393 0.000000441 -0.000000082 4 8 -0.000000155 -0.000000005 -0.000000169 5 7 0.000000704 -0.000000008 0.000000258 6 7 0.000000795 -0.000000630 0.000000351 7 7 0.000000812 -0.000000489 0.000000381 8 7 -0.000000223 0.000000011 -0.000000046 9 7 -0.000000435 -0.000002109 -0.000001145 10 6 0.000000909 -0.000000833 0.000000336 11 6 0.000000885 -0.000000021 0.000000546 12 6 0.000000483 0.000000095 0.000000375 13 6 0.000000070 0.000000399 0.000000145 14 6 -0.000000148 0.000000608 0.000000163 15 6 -0.000000588 0.000000823 -0.000000054 16 6 -0.000000151 0.000000468 0.000000041 17 6 0.000000024 0.000000224 0.000000014 18 6 -0.000000114 -0.000000142 -0.000000031 19 6 -0.000000375 -0.000001770 -0.000000977 20 6 -0.000000230 -0.000000503 -0.000000348 21 6 -0.000000041 -0.000000688 -0.000000424 22 6 -0.000000100 -0.000001107 -0.000000568 23 6 -0.000000396 -0.000001307 -0.000000772 24 6 -0.000000498 -0.000001160 -0.000000814 25 6 -0.000000430 -0.000000781 -0.000000525 26 6 0.000000028 0.000000552 0.000000227 27 6 -0.000000176 0.000000400 0.000000025 28 6 -0.000000224 0.000000583 0.000000152 29 6 -0.000000044 0.000000975 0.000000341 30 6 0.000000121 0.000001142 0.000000531 31 6 0.000000149 0.000000926 0.000000494 32 1 0.000001000 -0.000001099 0.000000206 33 1 0.000000928 0.000000196 0.000000736 34 1 -0.000000185 -0.000000158 -0.000000099 35 1 -0.000000027 0.000000935 0.000000358 36 1 0.000000006 0.000000189 0.000000100 37 1 0.000000077 -0.000000510 -0.000000160 38 1 -0.000000018 -0.000001241 -0.000000536 39 1 -0.000000619 -0.000001355 -0.000000948 40 1 -0.000000511 -0.000000625 -0.000000604 41 1 -0.000000308 0.000000118 -0.000000161 42 1 -0.000000094 0.000001122 0.000000400 43 1 0.000000226 0.000001433 0.000000745 44 1 0.000000625 0.000000463 0.000000578 45 1 0.000000504 0.000000048 0.000000387 46 1 -0.000000757 0.000000556 -0.000000275 47 1 -0.000000752 0.000001027 -0.000000072 48 1 -0.000000634 0.000001014 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000032 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 84 DE= -3.14D-11 DEPred=-8.88D-12 R= 3.53D+00 Trust test= 3.53D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00318 0.00428 0.00497 Eigenvalues --- 0.00807 0.00969 0.01159 0.01471 0.01639 Eigenvalues --- 0.01809 0.01926 0.02050 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02297 0.02330 0.02421 Eigenvalues --- 0.02497 0.02542 0.03283 0.04694 0.04709 Eigenvalues --- 0.04934 0.05171 0.05522 0.05573 0.05595 Eigenvalues --- 0.05882 0.06082 0.06765 0.06942 0.07446 Eigenvalues --- 0.07791 0.08582 0.08647 0.09825 0.12814 Eigenvalues --- 0.15361 0.15670 0.15738 0.15925 0.15970 Eigenvalues --- 0.15998 0.16001 0.16003 0.16010 0.16023 Eigenvalues --- 0.16038 0.16128 0.16339 0.16800 0.18534 Eigenvalues --- 0.19042 0.19359 0.21011 0.22051 0.22189 Eigenvalues --- 0.22377 0.23103 0.23266 0.23471 0.23924 Eigenvalues --- 0.24105 0.24574 0.24750 0.25010 0.25062 Eigenvalues --- 0.25109 0.25325 0.25826 0.26317 0.26761 Eigenvalues --- 0.27879 0.29567 0.30066 0.31220 0.31748 Eigenvalues --- 0.33105 0.34117 0.34455 0.34509 0.34589 Eigenvalues --- 0.34725 0.34793 0.34848 0.35355 0.35421 Eigenvalues --- 0.35429 0.35482 0.35497 0.35527 0.35643 Eigenvalues --- 0.35880 0.35979 0.36066 0.36927 0.37341 Eigenvalues --- 0.40399 0.40592 0.41435 0.42455 0.42488 Eigenvalues --- 0.43027 0.44394 0.45513 0.46040 0.46751 Eigenvalues --- 0.46964 0.47040 0.47665 0.47961 0.48113 Eigenvalues --- 0.48420 0.49273 0.49465 0.51533 0.51966 Eigenvalues --- 0.52848 0.54335 0.54634 0.56707 0.59841 Eigenvalues --- 0.65387 0.68395 1.27076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.93254033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75519735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.856778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815511 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689362 12.625418 4.551742 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211888 11.969810 10 6 0 3.042726 11.808923 5.576654 11 6 0 1.465890 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050792 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359668 9.011268 25 6 0 1.327911 5.932763 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864051 6.076386 33 1 0 0.809900 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029330 6.766380 10.479667 38 1 0 0.623683 5.733482 11.974792 39 1 0 3.196905 4.968995 8.608383 40 1 0 1.518700 5.986839 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109814 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261365 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441705 3.878007 5.595183 2.844826 0.000000 6 N 5.932556 5.178540 6.183392 3.081118 1.348558 7 N 7.627047 5.317495 5.639355 4.497266 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162474 10 C 7.212736 5.836304 6.158332 4.061088 2.081102 11 C 6.590337 4.010526 5.247920 3.810315 1.344467 12 C 4.083890 3.009822 5.825651 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712528 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722174 10.823916 6.068070 7.047824 22 C 6.069151 9.946560 11.619017 6.954016 7.956433 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133017 25 C 4.977817 7.982358 8.955257 4.460304 6.109933 26 C 5.261050 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000490 6.911404 6.799191 4.784354 3.123217 33 H 6.770904 3.402644 5.061333 4.301734 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844083 37 H 4.418990 8.735071 11.356053 6.572380 7.302778 38 H 6.765740 10.809865 12.668622 7.976309 8.807520 39 H 7.118184 9.739666 9.728025 5.785097 7.457365 40 H 4.922084 7.360944 7.943751 3.609398 5.608187 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146268 2.310781 6.150720 3.359431 2.072049 45 H 3.494614 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462105 4.386236 6.569879 3.940318 5.954645 48 H 4.608888 3.467647 4.877597 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409502 2.965170 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549694 19 C 8.245466 10.393332 6.482126 1.162500 9.107810 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549678 8.800978 3.730699 4.829858 7.730483 22 C 7.272748 9.523516 4.875029 3.508366 8.346541 23 C 7.192216 9.404056 5.085669 2.591194 8.173196 24 C 6.365126 8.535546 4.248331 3.508818 7.347703 25 C 5.532561 7.729290 2.867772 4.830918 6.648221 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406408 6.683360 13.777533 6.192891 31 C 4.901065 4.857240 5.358595 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040984 1.904535 8.155329 4.397427 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901059 8.926669 3.349461 7.712913 8.201049 37 H 6.922039 9.126735 4.072057 5.633705 8.127017 38 H 8.106175 10.337673 5.833587 3.491101 9.148711 39 H 6.621121 8.679560 4.888205 3.492273 7.483300 40 H 5.116868 7.208258 2.520878 5.645223 6.209216 41 H 4.180575 4.546516 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702888 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782705 4.811487 3.912241 4.669199 18 C 6.670128 4.379779 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380382 6.405418 6.522581 6.142142 6.763100 22 C 9.260050 7.483839 7.588116 7.339694 7.878682 23 C 9.258159 7.670880 7.619603 7.537170 7.927584 24 C 8.369490 6.824744 6.587485 6.593315 6.867890 25 C 7.391721 5.626510 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125513 5.740500 5.870767 4.948528 5.668804 37 H 8.625924 6.561963 6.816668 6.309085 7.040211 38 H 10.099612 8.346819 8.550952 8.270921 8.856914 39 H 8.616856 7.279910 6.927670 7.069043 7.210605 40 H 6.838869 5.136542 4.613822 4.607243 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479463 7.760305 32 H 6.769544 7.948970 7.063362 8.907680 7.160214 33 H 5.721092 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866040 44 H 3.376297 5.132744 5.001086 9.872149 6.121533 45 H 2.554506 3.921223 3.532263 8.118611 4.475735 46 H 2.763838 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911984 6.702077 27 C 8.692669 9.599125 9.350889 8.127895 7.044134 28 C 10.075423 10.981998 10.709318 9.464472 8.405340 29 C 10.838693 11.844919 11.698456 10.508243 9.367752 30 C 10.322948 11.429221 11.445691 10.350149 9.120511 31 C 8.969666 10.099872 10.177892 9.134803 7.873270 32 H 7.943715 8.392722 8.114954 7.343078 6.834486 33 H 9.099042 10.063888 10.120577 9.215974 8.157989 34 H 5.100224 5.994688 5.839510 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655638 7.380576 6.398146 42 H 11.915962 12.911128 12.735730 11.524930 10.406452 43 H 11.054720 12.213196 12.312601 11.262888 10.000607 44 H 7.088347 8.245437 8.554779 7.776745 6.540912 45 H 5.419367 6.517937 6.812134 6.091214 4.901697 46 H 6.433013 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815997 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178341 7.192344 33 H 3.149599 3.674750 4.083373 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049173 10.624131 12.009227 12.842782 12.380976 39 H 8.133354 8.164127 9.446259 10.582471 10.566458 40 H 5.880846 6.106273 7.444991 8.456443 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754382 8.538558 5.212288 5.205248 37 H 9.142099 8.406937 9.278339 5.630280 6.814946 38 H 11.035544 9.153113 10.906475 7.019327 8.938877 39 H 9.428660 7.389109 9.489460 5.009790 8.078518 40 H 7.113423 6.462165 7.567541 2.739443 5.624334 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095746 6.552526 4.572885 44 H 2.807001 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587782 6.821958 3.869894 2.512084 48 H 3.062223 7.870172 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314882 5.415149 42 H 11.087599 12.242168 13.914301 11.557618 9.474976 43 H 9.723906 11.167444 13.133736 11.531395 9.223021 44 H 6.023359 7.103437 9.054737 8.290150 6.096484 45 H 4.826317 5.526125 7.338602 6.660511 4.587281 46 H 5.802898 6.868023 8.444693 6.372237 4.036920 47 H 5.371065 6.958164 8.858623 7.544345 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550728 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506954278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000019 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000135 0.000000617 0.000000359 2 9 0.000000387 0.000001076 0.000000697 3 9 -0.000000367 0.000000415 -0.000000091 4 8 -0.000000060 -0.000000109 -0.000000107 5 7 0.000000537 -0.000000176 0.000000578 6 7 0.000000750 -0.000000566 0.000000165 7 7 0.000001096 -0.000000464 0.000000471 8 7 -0.000000037 0.000000013 -0.000000169 9 7 -0.000000412 -0.000002128 -0.000001135 10 6 0.000000856 -0.000000700 0.000000289 11 6 0.000000906 -0.000000190 0.000000497 12 6 0.000000567 0.000000195 0.000000292 13 6 0.000000077 0.000000352 0.000000268 14 6 -0.000000136 0.000000591 0.000000151 15 6 -0.000000670 0.000000870 -0.000000038 16 6 -0.000000402 0.000000447 0.000000090 17 6 -0.000000133 0.000000270 -0.000000009 18 6 -0.000000192 -0.000000078 -0.000000086 19 6 -0.000000632 -0.000001586 -0.000001192 20 6 -0.000000188 -0.000000489 -0.000000461 21 6 -0.000000071 -0.000000760 -0.000000217 22 6 -0.000000044 -0.000001157 -0.000000593 23 6 -0.000000190 -0.000001433 -0.000000676 24 6 -0.000000496 -0.000001149 -0.000000631 25 6 -0.000000309 -0.000000748 -0.000000584 26 6 -0.000000022 0.000000570 0.000000182 27 6 -0.000000146 0.000000362 0.000000049 28 6 -0.000000264 0.000000655 0.000000048 29 6 -0.000000011 0.000000952 0.000000345 30 6 0.000000116 0.000001119 0.000000622 31 6 0.000000034 0.000000966 0.000000440 32 1 0.000000964 -0.000001105 0.000000193 33 1 0.000000895 0.000000265 0.000000668 34 1 -0.000000168 -0.000000085 -0.000000136 35 1 -0.000000007 0.000000999 0.000000352 36 1 -0.000000041 0.000000202 0.000000071 37 1 0.000000062 -0.000000568 -0.000000155 38 1 -0.000000070 -0.000001257 -0.000000561 39 1 -0.000000623 -0.000001306 -0.000000978 40 1 -0.000000477 -0.000000620 -0.000000584 41 1 -0.000000320 0.000000114 -0.000000127 42 1 -0.000000093 0.000001122 0.000000402 43 1 0.000000235 0.000001430 0.000000743 44 1 0.000000576 0.000000468 0.000000616 45 1 0.000000473 0.000000024 0.000000315 46 1 -0.000000721 0.000000556 -0.000000264 47 1 -0.000000726 0.000001029 -0.000000079 48 1 -0.000000635 0.000000995 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000050 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 22 85 DE= 2.91D-11 DEPred=-8.86D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00287 0.00323 0.00414 0.00582 Eigenvalues --- 0.00796 0.00959 0.01146 0.01477 0.01640 Eigenvalues --- 0.01810 0.01926 0.02048 0.02080 0.02090 Eigenvalues --- 0.02139 0.02152 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02271 0.02297 0.02336 0.02419 Eigenvalues --- 0.02497 0.02538 0.03282 0.04693 0.04711 Eigenvalues --- 0.04893 0.05183 0.05521 0.05572 0.05591 Eigenvalues --- 0.05849 0.06082 0.06766 0.06942 0.07455 Eigenvalues --- 0.07682 0.08575 0.08645 0.09813 0.12817 Eigenvalues --- 0.15372 0.15621 0.15737 0.15926 0.15973 Eigenvalues --- 0.15997 0.16001 0.16003 0.16009 0.16026 Eigenvalues --- 0.16035 0.16130 0.16380 0.16795 0.18404 Eigenvalues --- 0.19029 0.19385 0.21163 0.21984 0.22081 Eigenvalues --- 0.22333 0.23102 0.23244 0.23442 0.23930 Eigenvalues --- 0.24104 0.24570 0.24750 0.25012 0.25052 Eigenvalues --- 0.25109 0.25330 0.25829 0.26233 0.26777 Eigenvalues --- 0.27889 0.29576 0.30068 0.31244 0.31741 Eigenvalues --- 0.33073 0.34151 0.34454 0.34508 0.34591 Eigenvalues --- 0.34717 0.34788 0.34843 0.35355 0.35416 Eigenvalues --- 0.35422 0.35481 0.35499 0.35527 0.35631 Eigenvalues --- 0.35863 0.35973 0.36083 0.36933 0.37348 Eigenvalues --- 0.40343 0.40606 0.41425 0.42335 0.42468 Eigenvalues --- 0.43025 0.44365 0.45503 0.46030 0.46748 Eigenvalues --- 0.46965 0.47032 0.47672 0.47957 0.48113 Eigenvalues --- 0.48421 0.49206 0.49475 0.51473 0.51920 Eigenvalues --- 0.52801 0.54312 0.54598 0.56698 0.59847 Eigenvalues --- 0.65542 0.68369 1.27012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.74624979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72507866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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0.00000 0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.905244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976954 6.695881 2 9 0 -1.993769 10.815519 2.800094 3 9 0 2.387999 9.358638 -0.035179 4 8 0 1.080970 8.426201 4.480683 5 7 0 1.111593 11.204812 5.090105 6 7 0 2.123541 10.932247 5.938797 7 7 0 2.689390 12.625393 4.551733 8 7 0 -0.489882 7.380831 6.490548 9 7 0 3.765746 4.211901 11.969811 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465916 12.211264 4.272119 12 6 0 -0.110280 10.434046 5.116550 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476256 7.894448 5.808795 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115475 6.359750 10.059213 22 6 0 0.815409 5.786025 10.908552 23 6 0 2.015124 5.281616 10.386992 24 6 0 2.268624 5.359727 9.011277 25 6 0 1.327936 5.932819 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185948 9.288716 1.978975 28 6 0 1.300795 9.718913 0.666414 29 6 0 0.337342 10.504861 0.054681 30 6 0 -0.781147 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864034 6.076399 33 1 0 0.809936 12.608155 3.509836 34 1 0 0.896687 7.978657 5.329823 35 1 0 -2.211443 8.977895 4.142849 36 1 0 -2.733969 7.070131 8.957617 37 1 0 -1.029377 6.766281 10.479658 38 1 0 0.623640 5.733391 11.974781 39 1 0 3.196953 4.969097 8.608397 40 1 0 1.518745 5.986934 7.104754 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461070 10.822327 -0.974533 43 1 0 -1.567676 11.481687 0.370863 44 1 0 -0.941758 11.084269 4.839886 45 1 0 -0.250782 10.109822 6.149147 46 1 0 -0.486063 6.498854 3.638394 47 1 0 -2.261379 6.517988 3.635961 48 1 0 -1.366081 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792783 0.000000 5 N 5.441712 3.878012 5.595187 2.844822 0.000000 6 N 5.932557 5.178544 6.183412 3.081122 1.348558 7 N 7.627056 5.317505 5.639352 4.497252 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375933 9 N 9.342717 12.683197 13.134187 9.003077 10.162464 10 C 7.212739 5.836311 6.158347 4.061084 2.081102 11 C 6.590350 4.010534 5.247907 3.810299 1.344467 12 C 4.083900 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519322 4.972457 5.920387 18 C 2.540604 6.347053 8.769554 4.067628 5.338471 19 C 8.183046 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630077 9.466301 4.743877 6.049297 21 C 4.695143 8.722194 10.823930 6.068089 7.047861 22 C 6.069150 9.946576 11.619030 6.954032 7.956463 23 C 6.759138 10.210598 11.197446 6.756149 7.997351 24 C 6.292589 9.301207 9.891608 5.598221 7.132975 25 C 4.977820 7.982344 8.955240 4.460283 6.109888 26 C 5.261053 2.372395 3.624049 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911412 6.799214 4.784353 3.123217 33 H 6.770922 3.402652 5.061302 4.301714 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036193 6.844091 37 H 4.418988 8.735106 11.356081 6.572412 7.302848 38 H 6.765738 10.809890 12.668643 7.976333 8.807571 39 H 7.118188 9.739641 9.727995 5.785065 7.457294 40 H 4.922090 7.360916 7.943717 3.609352 5.608104 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310780 6.150720 3.359431 2.072051 45 H 3.494622 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471174 2.622920 5.177452 47 H 3.462094 4.386235 6.569877 3.940320 5.954644 48 H 4.608882 3.467644 4.877596 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177854 11.268242 7.627242 0.000000 10 C 1.320834 1.357194 5.737810 9.955384 0.000000 11 C 2.201402 1.321580 5.663890 11.337261 2.085684 12 C 2.431923 3.599885 3.369583 10.035230 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286447 14 C 4.606665 5.891343 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031013 8.037045 2.305437 7.755987 7.346728 18 C 5.243600 7.367133 1.377548 6.858368 6.549689 19 C 8.245453 10.393311 6.482126 1.162500 9.107789 20 C 5.632266 7.869115 2.461146 5.389699 6.856534 21 C 6.549713 8.801016 3.730705 4.829857 7.730519 22 C 7.272776 9.523545 4.875033 3.508365 8.346568 23 C 7.192205 9.404039 5.085670 2.591193 8.173178 24 C 6.365073 8.535484 4.248329 3.508817 7.347639 25 C 5.532506 7.729229 2.867768 4.830918 6.648156 26 C 4.016768 4.363155 4.421263 11.334532 4.646432 27 C 4.388674 4.473570 5.177135 11.499835 4.768895 28 C 5.472396 5.046932 6.526384 12.812882 5.613640 29 C 6.164088 5.500205 7.201683 13.904158 6.285853 30 C 5.905945 5.406416 6.683360 13.777532 6.192905 31 C 4.901075 4.857246 5.358596 12.559023 5.422571 32 H 2.100242 2.150325 6.358952 9.661401 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255719 5.040968 1.904535 8.155329 4.397418 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901059 8.926678 3.349461 7.712917 8.201051 37 H 6.922107 9.126813 4.072067 5.633704 8.127091 38 H 8.106226 10.337730 5.833593 3.491101 9.148765 39 H 6.621037 8.679459 4.888200 3.492274 7.483197 40 H 5.116771 7.208152 2.520869 5.645222 6.209107 41 H 4.180591 4.546506 4.919687 10.691037 4.575852 42 H 7.111261 6.225438 8.275001 14.905525 7.110307 43 H 6.702900 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955165 4.079746 10.964755 4.116326 45 H 2.521515 4.186221 2.760637 9.208588 3.749921 46 H 5.635322 6.960759 2.985411 9.629150 6.663782 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932346 4.175694 11.318304 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445425 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782716 4.811490 3.912241 4.669194 18 C 6.670130 4.379785 4.263670 3.667413 4.342862 19 C 10.375935 8.958930 8.918265 8.913417 9.256381 20 C 7.387265 5.359615 5.275729 4.929672 5.473852 21 C 8.380421 6.405453 6.522601 6.142148 6.763095 22 C 9.260081 7.483868 7.588133 7.339699 7.878679 23 C 9.258149 7.670882 7.619605 7.537172 7.927589 24 C 8.369439 6.824719 6.587470 6.593313 6.867902 25 C 7.391670 5.626482 5.332365 5.231771 5.558160 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725342 3.582787 2.532741 3.619712 3.661234 28 C 4.386364 4.722951 3.806979 4.766705 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092829 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627908 33 H 1.081161 2.855710 3.586410 4.860486 5.904843 34 H 4.399741 2.662405 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125526 5.740511 5.870770 4.948527 5.668798 37 H 8.625999 6.562024 6.816703 6.309097 7.040201 38 H 10.099666 8.346863 8.550977 8.270929 8.856907 39 H 8.616773 7.279866 6.927642 7.069037 7.210621 40 H 6.838778 5.136485 4.613784 4.607235 4.787306 41 H 4.020796 3.824282 2.724741 3.859920 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056874 43 H 4.995475 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809742 4.220780 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158131 3.762431 2.485271 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760308 32 H 6.769538 7.948967 7.063353 8.907653 7.160200 33 H 5.721095 7.615818 7.214216 11.288829 8.079676 34 H 2.422264 4.169647 3.154449 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376304 5.132759 5.001096 9.872151 6.121541 45 H 2.554507 3.921234 3.532271 8.118613 4.475742 46 H 2.763839 4.791487 4.182292 8.565369 5.077943 47 H 2.689287 4.480341 4.393030 9.430390 5.579092 48 H 3.434349 5.703658 5.399135 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029681 9.069763 9.021352 7.911969 6.702060 27 C 8.692686 9.599140 9.350889 8.127879 7.044117 28 C 10.075439 10.982013 10.709319 9.464457 8.405323 29 C 10.838710 11.844934 11.698456 10.508228 9.367737 30 C 10.322966 11.429237 11.445692 10.350135 9.120496 31 C 8.969685 10.099888 10.177893 9.134789 7.873255 32 H 7.943748 8.392747 8.114930 7.343005 6.834415 33 H 9.099082 10.063920 10.120570 9.215929 8.157943 34 H 5.100241 5.994702 5.839511 4.721664 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655638 7.380559 6.398127 42 H 11.915979 12.911143 12.735730 11.524915 10.406436 43 H 11.054739 12.213212 12.312602 11.262875 10.000593 44 H 7.088384 8.245467 8.554783 7.776724 6.540889 45 H 5.419406 6.517969 6.812139 6.091190 4.901668 46 H 6.433009 7.420050 7.299396 6.144411 4.914542 47 H 6.774076 7.930509 8.086625 7.124361 5.812865 48 H 7.825881 8.928165 8.927566 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598586 6.415540 7.178362 7.192361 33 H 3.149583 3.674724 4.083346 4.072504 3.594062 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335318 9.139582 10.509400 11.159079 10.518874 38 H 10.049197 10.624154 12.009250 12.842806 12.381001 39 H 8.133326 8.164097 9.446230 10.582443 10.566431 40 H 5.880811 6.106237 7.444957 8.456411 8.301185 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732263 5.437746 5.220764 47 H 4.003935 4.722986 5.634999 5.956011 5.401824 48 H 2.662817 3.187497 3.923649 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460275 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028781 4.975152 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851143 8.754379 8.538577 5.212291 5.205247 37 H 9.142133 8.407008 9.278415 5.630309 6.814959 38 H 11.035569 9.153167 10.906529 7.019347 8.938885 39 H 9.428634 7.388994 9.489383 5.009762 8.078510 40 H 7.113392 6.462050 7.567458 2.739397 5.624325 41 H 3.368912 5.261427 4.239375 3.170840 4.520487 42 H 3.389608 7.958016 4.839468 6.929728 6.060681 43 H 2.135774 7.981637 4.095745 6.552526 4.572886 44 H 2.807000 5.154147 2.675761 3.642079 2.556319 45 H 4.104641 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246576 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062221 7.870180 5.725851 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801076 10.081912 7.314851 5.415110 42 H 11.087599 12.242199 13.914325 11.557591 9.474945 43 H 9.723909 11.167478 13.133761 11.531369 9.222993 44 H 6.023374 7.103500 9.054782 8.290110 6.096435 45 H 4.826328 5.526192 7.338649 6.660468 4.587223 46 H 5.802894 6.868013 8.444686 6.372259 4.036951 47 H 5.371055 6.958137 8.858603 7.544373 5.157895 48 H 6.700402 8.105628 9.917235 8.081471 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562540 7.194527 6.083157 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404353 47 H 4.891465 6.869914 5.981671 4.903239 4.822849 48 H 3.550729 5.128709 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507824025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000032 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3587 1031. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000045 0.000000628 0.000000289 2 9 0.000000325 0.000001091 0.000000696 3 9 -0.000000394 0.000000448 -0.000000100 4 8 -0.000000118 -0.000000041 -0.000000293 5 7 0.000000507 -0.000000104 0.000000296 6 7 0.000000885 -0.000000581 0.000000345 7 7 0.000000877 -0.000000532 0.000000442 8 7 -0.000000303 0.000000053 -0.000000178 9 7 -0.000000548 -0.000002039 -0.000001254 10 6 0.000000899 -0.000000803 0.000000279 11 6 0.000000938 -0.000000012 0.000000627 12 6 0.000000553 0.000000016 0.000000315 13 6 0.000000126 0.000000525 0.000000170 14 6 -0.000000130 0.000000551 0.000000185 15 6 -0.000000581 0.000000843 -0.000000018 16 6 -0.000000032 0.000000431 0.000000084 17 6 -0.000000053 0.000000282 0.000000002 18 6 -0.000000131 -0.000000160 0.000000019 19 6 -0.000000123 -0.000001922 -0.000000748 20 6 -0.000000201 -0.000000513 -0.000000309 21 6 -0.000000083 -0.000000655 -0.000000485 22 6 -0.000000131 -0.000001088 -0.000000596 23 6 -0.000000460 -0.000001281 -0.000000754 24 6 -0.000000548 -0.000001119 -0.000000933 25 6 -0.000000434 -0.000000786 -0.000000555 26 6 0.000000007 0.000000555 0.000000225 27 6 -0.000000144 0.000000380 0.000000015 28 6 -0.000000260 0.000000585 0.000000177 29 6 -0.000000012 0.000000987 0.000000308 30 6 0.000000143 0.000001121 0.000000544 31 6 0.000000102 0.000000943 0.000000501 32 1 0.000000972 -0.000001090 0.000000185 33 1 0.000000895 0.000000231 0.000000688 34 1 -0.000000214 -0.000000181 0.000000017 35 1 -0.000000043 0.000000978 0.000000334 36 1 0.000000036 0.000000172 0.000000106 37 1 0.000000085 -0.000000498 -0.000000162 38 1 -0.000000009 -0.000001244 -0.000000502 39 1 -0.000000593 -0.000001376 -0.000000940 40 1 -0.000000522 -0.000000629 -0.000000602 41 1 -0.000000316 0.000000133 -0.000000155 42 1 -0.000000090 0.000001115 0.000000410 43 1 0.000000215 0.000001433 0.000000750 44 1 0.000000609 0.000000491 0.000000526 45 1 0.000000491 0.000000056 0.000000410 46 1 -0.000000756 0.000000572 -0.000000277 47 1 -0.000000760 0.000001018 -0.000000074 48 1 -0.000000629 0.000001020 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000049 Search for a local minimum. Step number 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 22 86 DE= -1.32D-11 DEPred=-1.91D-11 R= 6.92D-01 Trust test= 6.92D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00318 0.00433 0.00496 Eigenvalues --- 0.00806 0.00969 0.01155 0.01472 0.01640 Eigenvalues --- 0.01810 0.01926 0.02051 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02297 0.02334 0.02421 Eigenvalues --- 0.02497 0.02544 0.03283 0.04696 0.04709 Eigenvalues --- 0.04942 0.05163 0.05524 0.05573 0.05596 Eigenvalues --- 0.05870 0.06083 0.06766 0.06942 0.07449 Eigenvalues --- 0.07779 0.08582 0.08647 0.09823 0.12815 Eigenvalues --- 0.15346 0.15661 0.15722 0.15925 0.15971 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16025 Eigenvalues --- 0.16037 0.16128 0.16343 0.16803 0.18509 Eigenvalues --- 0.19043 0.19371 0.21042 0.22051 0.22208 Eigenvalues --- 0.22397 0.23107 0.23255 0.23467 0.23922 Eigenvalues --- 0.24107 0.24581 0.24749 0.25013 0.25064 Eigenvalues --- 0.25109 0.25338 0.25825 0.26330 0.26756 Eigenvalues --- 0.27879 0.29572 0.30066 0.31222 0.31749 Eigenvalues --- 0.33097 0.34122 0.34453 0.34508 0.34587 Eigenvalues --- 0.34720 0.34784 0.34850 0.35356 0.35421 Eigenvalues --- 0.35426 0.35480 0.35497 0.35527 0.35640 Eigenvalues --- 0.35865 0.35976 0.36081 0.36958 0.37340 Eigenvalues --- 0.40403 0.40598 0.41469 0.42459 0.42469 Eigenvalues --- 0.43027 0.44392 0.45516 0.46036 0.46735 Eigenvalues --- 0.46963 0.47065 0.47662 0.47952 0.48113 Eigenvalues --- 0.48428 0.49282 0.49438 0.51580 0.51952 Eigenvalues --- 0.52859 0.54338 0.54649 0.56703 0.59832 Eigenvalues --- 0.65510 0.68374 1.27123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.26167690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73891009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55961 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57803 0.00000 0.00000 0.00001 0.00001 2.57804 D16 0.53799 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54224 0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60330 0.00000 0.00000 0.00002 0.00002 -0.60329 D19 -2.64334 0.00000 0.00000 0.00002 0.00002 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 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0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.698042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388012 9.358654 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969810 10 6 0 3.042726 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272131 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894441 5.808790 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115452 6.359799 10.059218 22 6 0 0.815431 5.786071 10.908557 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327913 5.932766 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894114 10.438532 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509858 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070131 8.957617 37 1 0 -1.029332 6.766374 10.479666 38 1 0 0.623681 5.733477 11.974792 39 1 0 3.196908 4.969001 8.608384 40 1 0 1.518703 5.986845 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370865 44 1 0 -0.941766 11.084258 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366065 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348558 7 N 7.627048 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003077 10.162473 10 C 7.212737 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956435 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301219 9.891624 5.598237 7.133014 25 C 4.977817 7.982358 8.955256 4.460303 6.109931 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911405 6.799191 4.784354 3.123217 33 H 6.770905 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844084 37 H 4.418990 8.735073 11.356055 6.572382 7.302782 38 H 6.765740 10.809867 12.668623 7.976311 8.807523 39 H 7.118184 9.739665 9.728023 5.785095 7.457360 40 H 4.922084 7.360943 7.943749 3.609396 5.608182 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310781 6.150721 3.359431 2.072050 45 H 3.494616 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467647 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549681 8.800981 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365123 8.535543 4.248331 3.508817 7.347700 25 C 5.532559 7.729287 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500200 7.201683 13.904158 6.285837 30 C 5.905933 5.406408 6.683360 13.777532 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358964 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901060 8.926670 3.349461 7.712913 8.201050 37 H 6.922044 9.126740 4.072057 5.633705 8.127023 38 H 8.106179 10.337677 5.833587 3.491101 9.148715 39 H 6.621116 8.679554 4.888205 3.492273 7.483294 40 H 5.116863 7.208252 2.520878 5.645223 6.209210 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521520 4.186220 2.760636 9.208585 3.749924 46 H 5.635319 6.960769 2.985407 9.629143 6.663783 47 H 6.634474 7.915125 3.468624 10.540267 7.739109 48 H 6.076570 6.932348 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782706 4.811487 3.912241 4.669199 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375948 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380385 6.405419 6.522582 6.142142 6.763099 22 C 9.260052 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927584 24 C 8.369487 6.824742 6.587484 6.593315 6.867891 25 C 7.391718 5.626508 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625928 6.561966 6.816670 6.309086 7.040210 38 H 10.099616 8.346821 8.550954 8.270921 8.856914 39 H 8.616851 7.279907 6.927668 7.069043 7.210606 40 H 6.838864 5.136539 4.613820 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769545 7.948972 7.063362 8.907680 7.160214 33 H 5.721092 7.615803 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001086 9.872148 6.121533 45 H 2.554507 3.921224 3.532264 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911983 6.702076 27 C 8.692670 9.599126 9.350889 8.127894 7.044133 28 C 10.075424 10.981999 10.709318 9.464471 8.405339 29 C 10.838694 11.844920 11.698456 10.508242 9.367752 30 C 10.322949 11.429222 11.445691 10.350148 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873269 32 H 7.943718 8.392724 8.114953 7.343075 6.834483 33 H 9.099044 10.063890 10.120577 9.215972 8.157986 34 H 5.100225 5.994689 5.839510 4.721678 3.527337 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655638 7.380575 6.398145 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000606 44 H 7.088349 8.245438 8.554778 7.776743 6.540910 45 H 5.419369 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299389 6.144396 4.914527 47 H 6.774091 7.930520 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192345 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139553 10.509372 11.159049 10.518843 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133352 8.164125 9.446257 10.582469 10.566457 40 H 5.880844 6.106271 7.444989 8.456441 8.301214 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986985 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142101 8.406942 9.278343 5.630282 6.814947 38 H 11.035545 9.153118 10.906478 7.019328 8.938877 39 H 9.428659 7.389103 9.489455 5.009788 8.078518 40 H 7.113421 6.462159 7.567536 2.739440 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062223 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305358 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314880 5.415147 42 H 11.087599 12.242170 13.914303 11.557617 9.474974 43 H 9.723907 11.167446 13.133738 11.531393 9.223019 44 H 6.023360 7.103440 9.054739 8.290147 6.096481 45 H 4.826318 5.526129 7.338604 6.660508 4.587277 46 H 5.802897 6.868023 8.444692 6.372238 4.036922 47 H 5.371065 6.958163 8.858622 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541503 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506921300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000031 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2053. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3470 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2053. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000070 0.000000630 0.000000384 2 9 0.000000403 0.000001070 0.000000698 3 9 -0.000000357 0.000000411 -0.000000098 4 8 -0.000000080 -0.000000131 -0.000000075 5 7 0.000000707 -0.000000262 0.000000783 6 7 0.000000569 -0.000000477 -0.000000063 7 7 0.000001283 -0.000000327 0.000000441 8 7 -0.000000119 0.000000029 -0.000000174 9 7 -0.000000524 -0.000002061 -0.000001238 10 6 0.000000824 -0.000000815 0.000000404 11 6 0.000000652 -0.000000364 0.000000507 12 6 0.000000676 0.000000306 0.000000290 13 6 0.000000089 0.000000359 0.000000286 14 6 -0.000000152 0.000000585 0.000000141 15 6 -0.000000681 0.000000880 -0.000000034 16 6 -0.000000248 0.000000373 0.000000171 17 6 -0.000000152 0.000000270 0.000000019 18 6 -0.000000148 -0.000000042 -0.000000224 19 6 -0.000000231 -0.000001829 -0.000000827 20 6 -0.000000178 -0.000000500 -0.000000442 21 6 -0.000000104 -0.000000745 -0.000000260 22 6 -0.000000242 -0.000001072 -0.000000533 23 6 -0.000000316 -0.000001358 -0.000000800 24 6 -0.000000488 -0.000001116 -0.000000853 25 6 -0.000000352 -0.000000715 -0.000000616 26 6 -0.000000044 0.000000577 0.000000170 27 6 -0.000000153 0.000000357 0.000000070 28 6 -0.000000263 0.000000662 0.000000034 29 6 -0.000000018 0.000000963 0.000000339 30 6 0.000000113 0.000001113 0.000000649 31 6 0.000000036 0.000000952 0.000000431 32 1 0.000001001 -0.000001085 0.000000195 33 1 0.000000894 0.000000308 0.000000627 34 1 -0.000000163 -0.000000062 -0.000000164 35 1 -0.000000009 0.000001011 0.000000343 36 1 -0.000000046 0.000000201 0.000000070 37 1 0.000000080 -0.000000579 -0.000000149 38 1 -0.000000052 -0.000001274 -0.000000512 39 1 -0.000000578 -0.000001331 -0.000000964 40 1 -0.000000472 -0.000000628 -0.000000551 41 1 -0.000000322 0.000000116 -0.000000126 42 1 -0.000000090 0.000001120 0.000000399 43 1 0.000000235 0.000001429 0.000000743 44 1 0.000000564 0.000000449 0.000000615 45 1 0.000000461 0.000000029 0.000000274 46 1 -0.000000717 0.000000558 -0.000000263 47 1 -0.000000725 0.000001026 -0.000000081 48 1 -0.000000634 0.000000991 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000619 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 0.000000056 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 22 87 DE= 1.00D-11 DEPred=-1.70D-11 R=-5.89D-01 Trust test=-5.89D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00285 0.00325 0.00413 0.00597 Eigenvalues --- 0.00794 0.00958 0.01145 0.01478 0.01642 Eigenvalues --- 0.01810 0.01926 0.02048 0.02080 0.02089 Eigenvalues --- 0.02139 0.02153 0.02173 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02297 0.02339 0.02420 Eigenvalues --- 0.02497 0.02538 0.03281 0.04694 0.04711 Eigenvalues --- 0.04891 0.05185 0.05520 0.05573 0.05590 Eigenvalues --- 0.05844 0.06082 0.06766 0.06934 0.07458 Eigenvalues --- 0.07668 0.08581 0.08652 0.09811 0.12820 Eigenvalues --- 0.15376 0.15637 0.15739 0.15932 0.15977 Eigenvalues --- 0.15997 0.16001 0.16003 0.16010 0.16025 Eigenvalues --- 0.16038 0.16130 0.16382 0.16799 0.18367 Eigenvalues --- 0.19042 0.19373 0.21162 0.21966 0.22078 Eigenvalues --- 0.22330 0.23104 0.23248 0.23436 0.23927 Eigenvalues --- 0.24106 0.24547 0.24751 0.25012 0.25054 Eigenvalues --- 0.25110 0.25346 0.25830 0.26253 0.26781 Eigenvalues --- 0.27892 0.29573 0.30076 0.31249 0.31748 Eigenvalues --- 0.33055 0.34142 0.34453 0.34507 0.34586 Eigenvalues --- 0.34717 0.34796 0.34845 0.35356 0.35419 Eigenvalues --- 0.35422 0.35484 0.35495 0.35534 0.35611 Eigenvalues --- 0.35820 0.35972 0.36083 0.36986 0.37338 Eigenvalues --- 0.40339 0.40622 0.41482 0.42424 0.42476 Eigenvalues --- 0.43024 0.44365 0.45517 0.45936 0.46706 Eigenvalues --- 0.46964 0.47011 0.47686 0.47962 0.48113 Eigenvalues --- 0.48428 0.49153 0.49455 0.51561 0.51899 Eigenvalues --- 0.52830 0.54309 0.54579 0.56697 0.59866 Eigenvalues --- 0.65646 0.68355 1.27155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.51354926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72943778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.144311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815519 2.800093 3 9 0 2.387998 9.358636 -0.035180 4 8 0 1.080969 8.426203 4.480683 5 7 0 1.111594 11.204811 5.090106 6 7 0 2.123538 10.932247 5.938801 7 7 0 2.689394 12.625389 4.551734 8 7 0 -0.489882 7.380832 6.490548 9 7 0 3.765747 4.211902 11.969811 10 6 0 3.042737 11.808906 5.576663 11 6 0 1.465921 12.211261 4.272118 12 6 0 -0.110280 10.434047 5.116550 13 6 0 -0.055154 9.193708 4.184744 14 6 0 -1.353016 8.343201 4.379388 15 6 0 -1.366648 7.119368 3.456411 16 6 0 -1.476256 7.894449 5.808795 17 6 0 -2.183983 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115477 6.359746 10.059212 22 6 0 0.815407 5.786020 10.908551 23 6 0 2.015125 5.281616 10.386991 24 6 0 2.268627 5.359733 9.011277 25 6 0 1.327939 5.932825 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288716 1.978975 28 6 0 1.300794 9.718911 0.666413 29 6 0 0.337341 10.504859 0.054680 30 6 0 -0.781147 10.868671 0.796915 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864031 6.076406 33 1 0 0.809943 12.608152 3.509832 34 1 0 0.896686 7.978658 5.329823 35 1 0 -2.211444 8.977896 4.142850 36 1 0 -2.733969 7.070131 8.957617 37 1 0 -1.029381 6.766272 10.479657 38 1 0 0.623637 5.733383 11.974780 39 1 0 3.196958 4.969107 8.608397 40 1 0 1.518750 5.986944 7.104755 41 1 0 1.958567 8.674408 2.424214 42 1 0 0.461069 10.822325 -0.974534 43 1 0 -1.567677 11.481686 0.370861 44 1 0 -0.941758 11.084271 4.839884 45 1 0 -0.250784 10.109824 6.149146 46 1 0 -0.486065 6.498854 3.638394 47 1 0 -2.261380 6.517989 3.635962 48 1 0 -1.366083 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917008 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792783 0.000000 5 N 5.441713 3.878013 5.595187 2.844820 0.000000 6 N 5.932554 5.178546 6.183416 3.081123 1.348557 7 N 7.627057 5.317508 5.639353 4.497249 2.190282 8 N 2.553689 5.261009 7.401286 2.756798 4.375932 9 N 9.342718 12.683198 13.134187 9.003078 10.162463 10 C 7.212737 5.836314 6.158352 4.061083 2.081102 11 C 6.590352 4.010537 5.247905 3.810295 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930196 4.262861 17 C 1.713002 6.334370 9.519321 4.972457 5.920387 18 C 2.540604 6.347055 8.769553 4.067628 5.338471 19 C 8.183047 11.567441 12.235305 7.969158 9.163719 20 C 3.979620 7.630078 9.466300 4.743877 6.049296 21 C 4.695143 8.722197 10.823931 6.068090 7.047864 22 C 6.069150 9.946579 11.619031 6.954033 7.956465 23 C 6.759138 10.210600 11.197445 6.756149 7.997350 24 C 6.292589 9.301207 9.891606 5.598219 7.132970 25 C 4.977820 7.982344 8.955237 4.460282 6.109883 26 C 5.261053 2.372395 3.624050 2.357579 3.009884 27 C 6.418431 3.621596 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602609 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911415 6.799221 4.784352 3.123217 33 H 6.770925 3.402655 5.061296 4.301709 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843760 2.286315 6.225413 3.355366 4.110843 36 H 2.447637 7.245063 10.599161 6.036193 6.844091 37 H 4.418987 8.735111 11.356083 6.572415 7.302853 38 H 6.765738 10.809894 12.668645 7.976335 8.807575 39 H 7.118188 9.739640 9.727991 5.785063 7.457287 40 H 4.922091 7.360913 7.943713 3.609348 5.608095 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364793 2.554701 4.507724 5.765582 5.433822 44 H 4.146286 2.310780 6.150719 3.359431 2.072051 45 H 3.494622 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622921 5.177452 47 H 3.462093 4.386235 6.569876 3.940321 5.954644 48 H 4.608882 3.467643 4.877596 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432120 0.000000 9 N 9.177852 11.268237 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955378 0.000000 11 C 2.201402 1.321580 5.663889 11.337258 2.085684 12 C 2.431922 3.599885 3.369583 10.035232 3.470369 13 C 3.293316 4.409497 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475510 10.044097 5.724266 15 C 5.734257 6.925856 3.169081 10.357259 6.777162 16 C 4.712074 6.427646 1.304424 8.888075 5.983157 17 C 6.031010 8.037045 2.305437 7.755987 7.346726 18 C 5.243597 7.367131 1.377548 6.858368 6.549686 19 C 8.245450 10.393306 6.482127 1.162500 9.107783 20 C 5.632262 7.869111 2.461146 5.389699 6.856530 21 C 6.549713 8.801017 3.730705 4.829857 7.730518 22 C 7.272776 9.523545 4.875034 3.508366 8.346567 23 C 7.192202 9.404034 5.085670 2.591194 8.173173 24 C 6.365066 8.535475 4.248328 3.508818 7.347629 25 C 5.532499 7.729220 2.867768 4.830918 6.648147 26 C 4.016770 4.363156 4.421263 11.334532 4.646434 27 C 4.388678 4.473570 5.177134 11.499835 4.768898 28 C 5.472400 5.046934 6.526384 12.812882 5.613644 29 C 6.164093 5.500209 7.201683 13.904158 6.285858 30 C 5.905949 5.406420 6.683360 13.777533 6.192910 31 C 4.901077 4.857249 5.358596 12.559024 5.422575 32 H 2.100242 2.150325 6.358948 9.661394 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255719 5.040965 1.904534 8.155330 4.397416 35 H 5.083011 6.122875 3.320554 10.940879 6.138148 36 H 6.901056 8.926677 3.349461 7.712918 8.201048 37 H 6.922110 9.126818 4.072068 5.633704 8.127093 38 H 8.106228 10.337732 5.833593 3.491101 9.148766 39 H 6.621028 8.679446 4.888200 3.492274 7.483184 40 H 5.116760 7.208139 2.520868 5.645223 6.209094 41 H 4.180595 4.546505 4.919686 10.691037 4.575855 42 H 7.111265 6.225441 8.275001 14.905525 7.110313 43 H 6.702903 6.075394 7.445079 14.691181 6.961564 44 H 3.259873 3.955166 4.079748 10.964758 4.116326 45 H 2.521514 4.186220 2.760637 9.208591 3.749920 46 H 5.635323 6.960758 2.985411 9.629151 6.663781 47 H 6.634474 7.915120 3.468626 10.540272 7.739108 48 H 6.076578 6.932347 4.175695 11.318305 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380374 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782717 4.811490 3.912241 4.669193 18 C 6.670130 4.379787 4.263670 3.667413 4.342862 19 C 10.375932 8.958932 8.918266 8.913418 9.256382 20 C 7.387263 5.359616 5.275730 4.929672 5.473852 21 C 8.380424 6.405457 6.522603 6.142149 6.763094 22 C 9.260082 7.483871 7.588135 7.339700 7.878679 23 C 9.258146 7.670883 7.619605 7.537172 7.927589 24 C 8.369433 6.824718 6.587469 6.593313 6.867903 25 C 7.391664 5.626480 5.332363 5.231771 5.558161 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725340 3.582787 2.532741 3.619712 3.661233 28 C 4.386363 4.722951 3.806979 4.766705 4.653704 29 C 4.687460 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392972 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457197 5.211452 6.628630 7.627908 33 H 1.081161 2.855711 3.586408 4.860486 5.904841 34 H 4.399737 2.662405 1.921861 2.469287 3.061166 35 H 4.898405 2.735572 2.167467 1.093475 2.153836 36 H 8.125527 5.740512 5.870770 4.948527 5.668798 37 H 8.626005 6.562030 6.816707 6.309098 7.040200 38 H 10.099670 8.346868 8.550980 8.270929 8.856907 39 H 8.616763 7.279862 6.927640 7.069037 7.210623 40 H 6.838767 5.136480 4.613781 4.607234 4.787308 41 H 4.020793 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718342 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091383 2.176330 2.732748 4.175980 46 H 6.069879 4.220415 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748976 10.280311 6.755405 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214855 7.958869 12.718922 9.087943 31 C 4.528004 6.853197 6.606906 11.479465 7.760308 32 H 6.769536 7.948963 7.063348 8.907645 7.160194 33 H 5.721095 7.615821 7.214217 11.288827 8.079676 34 H 2.422264 4.169646 3.154448 7.092794 3.767673 35 H 2.118899 4.261974 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881643 4.632055 2.674495 3.407323 40 H 3.779967 4.033674 2.685932 4.590964 2.151840 41 H 4.884848 7.125357 6.264159 9.745235 6.892267 42 H 7.638013 10.050834 9.621923 13.914192 10.608679 43 H 6.515194 8.777079 8.662187 13.614419 9.866044 44 H 3.376306 5.132762 5.001099 9.872153 6.121544 45 H 2.554507 3.921235 3.532272 8.118616 4.475744 46 H 2.763839 4.791487 4.182291 8.565370 5.077943 47 H 2.689287 4.480340 4.393029 9.430391 5.579092 48 H 3.434349 5.703658 5.399135 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029682 9.069765 9.021352 7.911968 6.702059 27 C 8.692687 9.599141 9.350889 8.127877 7.044115 28 C 10.075440 10.982014 10.709318 9.464455 8.405321 29 C 10.838711 11.844935 11.698456 10.508226 9.367735 30 C 10.322968 11.429239 11.445692 10.350134 9.120495 31 C 8.969687 10.099890 10.177894 9.134788 7.873254 32 H 7.943746 8.392744 8.114923 7.342994 6.834404 33 H 9.099086 10.063923 10.120568 9.215923 8.157937 34 H 5.100243 5.994704 5.839511 4.721663 3.527316 35 H 6.800819 8.069982 8.397361 7.540805 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243332 9.035130 8.655637 7.380556 6.398125 42 H 11.915980 12.911144 12.735730 11.524913 10.406434 43 H 11.054741 12.213214 12.312603 11.262874 10.000592 44 H 7.088389 8.245472 8.554785 7.776724 6.540888 45 H 5.419411 6.517973 6.812141 6.091190 4.901667 46 H 6.433008 7.420050 7.299396 6.144412 4.914544 47 H 6.774074 7.930508 8.086626 7.124363 5.812867 48 H 7.825881 8.928165 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615583 5.598590 6.415546 7.178368 7.192367 33 H 3.149580 3.674718 4.083341 4.072501 3.594061 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335322 9.139584 10.509403 11.159082 10.518877 38 H 10.049199 10.624156 12.009252 12.842808 12.381004 39 H 8.133324 8.164094 9.446226 10.582440 10.566429 40 H 5.880807 6.106233 7.444954 8.456408 8.301182 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220763 47 H 4.003935 4.722986 5.634998 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028779 4.975148 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851144 8.754375 8.538580 5.212291 5.205246 37 H 9.142137 8.407010 9.278423 5.630311 6.814960 38 H 11.035572 9.153166 10.906535 7.019349 8.938886 39 H 9.428632 7.388980 9.489374 5.009760 8.078510 40 H 7.113389 6.462035 7.567448 2.739393 5.624324 41 H 3.368912 5.261430 4.239368 3.170839 4.520487 42 H 3.389608 7.958023 4.839466 6.929728 6.060682 43 H 2.135774 7.981643 4.095746 6.552525 4.572887 44 H 2.807000 5.154147 2.675763 3.642080 2.556321 45 H 4.104640 4.599775 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246573 2.638703 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062220 7.870181 5.725850 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305332 0.000000 38 H 4.707832 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801078 10.081913 7.314847 5.415105 42 H 11.087600 12.242202 13.914327 11.557588 9.474942 43 H 9.723910 11.167481 13.133764 11.531367 9.222990 44 H 6.023377 7.103508 9.054789 8.290108 6.096432 45 H 4.826329 5.526199 7.338655 6.660466 4.587219 46 H 5.802893 6.868012 8.444685 6.372261 4.036953 47 H 5.371054 6.958134 8.858601 7.544376 5.157898 48 H 6.700401 8.105628 9.917234 8.081472 5.697097 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891465 6.869913 5.981671 4.903240 4.822848 48 H 3.550729 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507667472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000034 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2517 512. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000000609 0.000000297 2 9 0.000000332 0.000001083 0.000000709 3 9 -0.000000395 0.000000450 -0.000000105 4 8 -0.000000099 -0.000000048 -0.000000356 5 7 0.000000461 -0.000000024 0.000000246 6 7 0.000000969 -0.000000637 0.000000429 7 7 0.000000758 -0.000000576 0.000000412 8 7 -0.000000279 0.000000020 -0.000000133 9 7 -0.000000524 -0.000002057 -0.000001233 10 6 0.000000913 -0.000000784 0.000000270 11 6 0.000001002 0.000000041 0.000000604 12 6 0.000000549 -0.000000045 0.000000276 13 6 0.000000157 0.000000546 0.000000174 14 6 -0.000000116 0.000000509 0.000000176 15 6 -0.000000585 0.000000862 -0.000000003 16 6 -0.000000121 0.000000489 0.000000010 17 6 -0.000000021 0.000000305 -0.000000041 18 6 -0.000000118 -0.000000204 0.000000142 19 6 -0.000000191 -0.000001876 -0.000000812 20 6 -0.000000208 -0.000000500 -0.000000324 21 6 -0.000000048 -0.000000662 -0.000000548 22 6 -0.000000092 -0.000001100 -0.000000617 23 6 -0.000000484 -0.000001272 -0.000000751 24 6 -0.000000565 -0.000001116 -0.000000912 25 6 -0.000000463 -0.000000783 -0.000000498 26 6 0.000000019 0.000000555 0.000000215 27 6 -0.000000130 0.000000377 -0.000000001 28 6 -0.000000285 0.000000588 0.000000198 29 6 0.000000022 0.000000983 0.000000295 30 6 0.000000145 0.000001120 0.000000549 31 6 0.000000067 0.000000946 0.000000506 32 1 0.000000965 -0.000001093 0.000000183 33 1 0.000000925 0.000000216 0.000000731 34 1 -0.000000232 -0.000000194 0.000000077 35 1 -0.000000044 0.000001002 0.000000331 36 1 0.000000038 0.000000164 0.000000106 37 1 0.000000084 -0.000000495 -0.000000150 38 1 -0.000000001 -0.000001243 -0.000000512 39 1 -0.000000599 -0.000001380 -0.000000930 40 1 -0.000000512 -0.000000640 -0.000000616 41 1 -0.000000327 0.000000141 -0.000000154 42 1 -0.000000090 0.000001114 0.000000413 43 1 0.000000209 0.000001435 0.000000750 44 1 0.000000592 0.000000500 0.000000513 45 1 0.000000476 0.000000059 0.000000439 46 1 -0.000000749 0.000000575 -0.000000276 47 1 -0.000000759 0.000001017 -0.000000075 48 1 -0.000000627 0.000001023 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000061 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 22 88 DE= 2.64D-11 DEPred=-2.14D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00320 0.00434 0.00498 Eigenvalues --- 0.00807 0.00969 0.01154 0.01474 0.01640 Eigenvalues --- 0.01810 0.01926 0.02051 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02297 0.02338 0.02422 Eigenvalues --- 0.02497 0.02545 0.03282 0.04697 0.04711 Eigenvalues --- 0.04941 0.05158 0.05523 0.05573 0.05597 Eigenvalues --- 0.05868 0.06085 0.06766 0.06938 0.07450 Eigenvalues --- 0.07784 0.08583 0.08649 0.09825 0.12815 Eigenvalues --- 0.15346 0.15663 0.15721 0.15925 0.15971 Eigenvalues --- 0.15998 0.16001 0.16003 0.16010 0.16023 Eigenvalues --- 0.16039 0.16126 0.16337 0.16806 0.18473 Eigenvalues --- 0.19048 0.19364 0.21038 0.22050 0.22206 Eigenvalues --- 0.22390 0.23107 0.23257 0.23468 0.23917 Eigenvalues --- 0.24101 0.24570 0.24749 0.25012 0.25066 Eigenvalues --- 0.25105 0.25337 0.25825 0.26349 0.26753 Eigenvalues --- 0.27882 0.29569 0.30075 0.31230 0.31764 Eigenvalues --- 0.33106 0.34091 0.34452 0.34508 0.34584 Eigenvalues --- 0.34718 0.34796 0.34852 0.35356 0.35421 Eigenvalues --- 0.35429 0.35482 0.35496 0.35527 0.35644 Eigenvalues --- 0.35854 0.35978 0.36081 0.36996 0.37347 Eigenvalues --- 0.40415 0.40596 0.41476 0.42461 0.42542 Eigenvalues --- 0.43023 0.44395 0.45515 0.46029 0.46750 Eigenvalues --- 0.46965 0.47020 0.47667 0.47947 0.48110 Eigenvalues --- 0.48443 0.49295 0.49407 0.51559 0.51933 Eigenvalues --- 0.52899 0.54341 0.54656 0.56711 0.59837 Eigenvalues --- 0.65574 0.68409 1.27190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.07355085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74319422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.261437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976950 6.695877 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689364 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969811 10 6 0 3.042727 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272132 12 6 0 -0.110283 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277410 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281610 10.386991 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327912 5.932765 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504869 0.054686 30 6 0 -0.781143 10.868674 0.796919 31 6 0 -0.894114 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070130 8.957616 37 1 0 -1.029332 6.766376 10.479666 38 1 0 0.623681 5.733479 11.974792 39 1 0 3.196908 4.968999 8.608384 40 1 0 1.518702 5.986843 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461078 10.822338 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 -0.941766 11.084258 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517979 3.635952 48 1 0 -1.366064 7.427756 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348557 7 N 7.627049 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134190 9.003078 10.162473 10 C 7.212738 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930195 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235307 7.969158 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997356 24 C 6.292586 9.301220 9.891624 5.598238 7.133015 25 C 4.977817 7.982358 8.955256 4.460304 6.109932 26 C 5.261051 2.372395 3.624049 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911405 6.799191 4.784354 3.123217 33 H 6.770906 3.402643 5.061330 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844085 37 H 4.418990 8.735072 11.356054 6.572382 7.302781 38 H 6.765740 10.809866 12.668623 7.976311 8.807522 39 H 7.118184 9.739665 9.728024 5.785096 7.457362 40 H 4.922084 7.360943 7.943750 3.609397 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310781 6.150721 3.359431 2.072050 45 H 3.494617 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177454 47 H 3.462103 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357254 6.777161 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031015 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549680 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365124 8.535544 4.248331 3.508818 7.347701 25 C 5.532559 7.729288 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768884 28 C 5.472378 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100243 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083014 6.122874 3.320554 10.940878 6.138149 36 H 6.901061 8.926671 3.349461 7.712912 8.201051 37 H 6.922042 9.126739 4.072057 5.633705 8.127021 38 H 8.106178 10.337676 5.833587 3.491101 9.148714 39 H 6.621117 8.679556 4.888205 3.492273 7.483295 40 H 5.116865 7.208253 2.520878 5.645223 6.209211 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905526 7.110290 43 H 6.702889 6.075377 7.445078 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635319 6.960769 2.985407 9.629144 6.663783 47 H 6.634473 7.915125 3.468625 10.540268 7.739109 48 H 6.076569 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667413 4.342863 19 C 10.375948 8.958929 8.918266 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380384 6.405419 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369488 6.824742 6.587485 6.593316 6.867891 25 C 7.391719 5.626509 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082116 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668804 37 H 8.625927 6.561965 6.816669 6.309086 7.040210 38 H 10.099614 8.346820 8.550953 8.270921 8.856914 39 H 8.616852 7.279908 6.927669 7.069044 7.210606 40 H 6.838866 5.136540 4.613821 4.607243 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783240 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769544 7.948972 7.063363 8.907679 7.160214 33 H 5.721092 7.615804 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779970 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914193 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001086 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430388 5.579094 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127895 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508243 9.367752 30 C 10.322948 11.429222 11.445691 10.350149 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873270 32 H 7.943717 8.392723 8.114953 7.343076 6.834484 33 H 9.099043 10.063890 10.120577 9.215972 8.157987 34 H 5.100225 5.994689 5.839510 4.721679 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380576 6.398146 42 H 11.915963 12.911129 12.735730 11.524929 10.406452 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776743 6.540911 45 H 5.419368 6.517937 6.812134 6.091212 4.901695 46 H 6.433014 7.420053 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928166 8.927561 7.815998 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192344 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049174 10.624132 12.009228 12.842783 12.380977 39 H 8.133353 8.164126 9.446258 10.582470 10.566458 40 H 5.880845 6.106272 7.444990 8.456442 8.301215 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117555 4.765312 3.473883 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142101 8.406941 9.278342 5.630281 6.814946 38 H 11.035545 9.153116 10.906477 7.019328 8.938877 39 H 9.428660 7.389104 9.489456 5.009789 8.078518 40 H 7.113422 6.462161 7.567537 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025016 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314882 5.415148 42 H 11.087599 12.242169 13.914302 11.557618 9.474975 43 H 9.723907 11.167445 13.133737 11.531394 9.223020 44 H 6.023360 7.103439 9.054738 8.290148 6.096482 45 H 4.826319 5.526127 7.338603 6.660508 4.587278 46 H 5.802897 6.868023 8.444693 6.372239 4.036922 47 H 5.371064 6.958164 8.858623 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891466 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506734032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000035 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 0.000000606 0.000000414 2 9 0.000000395 0.000001069 0.000000713 3 9 -0.000000368 0.000000415 -0.000000091 4 8 -0.000000029 -0.000000151 -0.000000114 5 7 0.000000454 -0.000000249 0.000000674 6 7 0.000000791 -0.000000595 0.000000165 7 7 0.000001150 -0.000000535 0.000000576 8 7 -0.000000010 0.000000006 -0.000000210 9 7 -0.000000486 -0.000002086 -0.000001205 10 6 0.000000840 -0.000000586 0.000000188 11 6 0.000000941 -0.000000149 0.000000450 12 6 0.000000593 0.000000203 0.000000252 13 6 0.000000085 0.000000344 0.000000308 14 6 -0.000000130 0.000000569 0.000000157 15 6 -0.000000698 0.000000890 -0.000000023 16 6 -0.000000420 0.000000425 0.000000104 17 6 -0.000000180 0.000000296 -0.000000026 18 6 -0.000000201 -0.000000071 -0.000000078 19 6 -0.000000369 -0.000001738 -0.000000951 20 6 -0.000000166 -0.000000490 -0.000000460 21 6 -0.000000104 -0.000000745 -0.000000257 22 6 -0.000000207 -0.000001076 -0.000000549 23 6 -0.000000244 -0.000001407 -0.000000732 24 6 -0.000000491 -0.000001131 -0.000000807 25 6 -0.000000346 -0.000000714 -0.000000614 26 6 -0.000000042 0.000000586 0.000000164 27 6 -0.000000120 0.000000348 0.000000042 28 6 -0.000000281 0.000000678 0.000000020 29 6 0.000000004 0.000000949 0.000000349 30 6 0.000000129 0.000001106 0.000000644 31 6 0.000000005 0.000000975 0.000000408 32 1 0.000000941 -0.000001117 0.000000193 33 1 0.000000872 0.000000288 0.000000646 34 1 -0.000000179 -0.000000063 -0.000000125 35 1 -0.000000001 0.000001025 0.000000343 36 1 -0.000000041 0.000000204 0.000000058 37 1 0.000000093 -0.000000569 -0.000000145 38 1 -0.000000051 -0.000001255 -0.000000520 39 1 -0.000000594 -0.000001343 -0.000000973 40 1 -0.000000472 -0.000000649 -0.000000563 41 1 -0.000000327 0.000000118 -0.000000114 42 1 -0.000000092 0.000001119 0.000000406 43 1 0.000000232 0.000001428 0.000000745 44 1 0.000000559 0.000000472 0.000000610 45 1 0.000000462 0.000000022 0.000000312 46 1 -0.000000706 0.000000558 -0.000000260 47 1 -0.000000716 0.000001030 -0.000000084 48 1 -0.000000632 0.000000990 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000618 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 0.000000045 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 22 89 DE= -2.09D-11 DEPred=-2.26D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00318 0.00415 0.00547 Eigenvalues --- 0.00798 0.00963 0.01155 0.01475 0.01640 Eigenvalues --- 0.01810 0.01926 0.02049 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02297 0.02338 0.02420 Eigenvalues --- 0.02497 0.02540 0.03282 0.04696 0.04711 Eigenvalues --- 0.04905 0.05181 0.05521 0.05573 0.05592 Eigenvalues --- 0.05865 0.06087 0.06766 0.06947 0.07456 Eigenvalues --- 0.07738 0.08577 0.08650 0.09824 0.12822 Eigenvalues --- 0.15375 0.15640 0.15748 0.15929 0.15974 Eigenvalues --- 0.15997 0.16001 0.16003 0.16009 0.16023 Eigenvalues --- 0.16040 0.16131 0.16385 0.16801 0.18488 Eigenvalues --- 0.19037 0.19377 0.21100 0.22032 0.22102 Eigenvalues --- 0.22347 0.23108 0.23246 0.23435 0.23922 Eigenvalues --- 0.24101 0.24563 0.24754 0.25011 0.25056 Eigenvalues --- 0.25114 0.25346 0.25828 0.26276 0.26770 Eigenvalues --- 0.27893 0.29574 0.30088 0.31271 0.31755 Eigenvalues --- 0.33069 0.34178 0.34454 0.34509 0.34594 Eigenvalues --- 0.34723 0.34797 0.34844 0.35358 0.35422 Eigenvalues --- 0.35428 0.35485 0.35497 0.35535 0.35626 Eigenvalues --- 0.35863 0.35976 0.36102 0.37005 0.37350 Eigenvalues --- 0.40363 0.40616 0.41475 0.42447 0.42493 Eigenvalues --- 0.43021 0.44385 0.45513 0.45960 0.46729 Eigenvalues --- 0.46963 0.47022 0.47676 0.47976 0.48128 Eigenvalues --- 0.48438 0.49217 0.49474 0.51569 0.51903 Eigenvalues --- 0.52820 0.54319 0.54594 0.56710 0.59880 Eigenvalues --- 0.65780 0.68391 1.27187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.69060221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76958225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 0.00000 0.00000 -0.00001 -0.00001 2.57804 D16 0.53801 0.00000 0.00000 -0.00001 -0.00001 0.53800 D17 1.54226 -0.00000 0.00000 -0.00001 -0.00001 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00001 -0.00001 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00001 -0.00001 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92864 -0.00000 0.00000 -0.00001 -0.00001 0.92863 D31 3.04468 0.00000 0.00000 -0.00001 -0.00001 3.04467 D32 -1.12490 -0.00000 0.00000 -0.00001 -0.00001 -1.12491 D33 3.05679 0.00000 0.00000 -0.00001 -0.00001 3.05678 D34 -1.11036 0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00325 -0.00000 0.00000 -0.00001 -0.00001 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00001 -0.00001 -1.13812 D37 0.97793 0.00000 0.00000 -0.00001 -0.00001 0.97792 D38 3.09153 -0.00000 0.00000 -0.00001 -0.00001 3.09153 D39 -1.05473 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98944 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36329 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30256 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86643 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10478 D72 -0.02202 -0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87563 0.00000 0.00000 0.00003 0.00003 2.87566 D74 -0.26699 0.00000 0.00000 0.00003 0.00003 -0.26696 D75 -0.28151 0.00000 0.00000 0.00003 0.00003 -0.28148 D76 2.85905 0.00000 0.00000 0.00003 0.00003 2.85908 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.767744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358645 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932242 5.938797 7 7 0 2.689385 12.625396 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211903 11.969811 10 6 0 3.042735 11.808907 5.576661 11 6 0 1.465911 12.211267 4.272126 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193705 4.184744 14 6 0 -1.353015 8.343197 4.379386 15 6 0 -1.366644 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864779 7.031655 7.769283 19 6 0 2.980463 4.691934 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115467 6.359768 10.059214 22 6 0 0.815417 5.786043 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268617 5.359712 9.011274 25 6 0 1.327929 5.932803 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868672 0.796918 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864031 6.076400 33 1 0 0.809929 12.608162 3.509846 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733969 7.070127 8.957615 37 1 0 -1.029362 6.766312 10.479660 38 1 0 0.623654 5.733423 11.974784 39 1 0 3.196940 4.969069 8.608392 40 1 0 1.518732 5.986906 7.104749 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481687 0.370864 44 1 0 -0.941760 11.084266 4.839885 45 1 0 -0.250786 10.109819 6.149147 46 1 0 -0.486061 6.498853 3.638391 47 1 0 -2.261376 6.517986 3.635957 48 1 0 -1.366078 7.427762 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917006 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441711 3.878012 5.595186 2.844823 0.000000 6 N 5.932557 5.178544 6.183407 3.081120 1.348558 7 N 7.627055 5.317506 5.639353 4.497255 2.190283 8 N 2.553689 5.261006 7.401287 2.756797 4.375932 9 N 9.342717 12.683195 13.134187 9.003075 10.162460 10 C 7.212738 5.836311 6.158344 4.061084 2.081102 11 C 6.590348 4.010535 5.247911 3.810303 1.344467 12 C 4.083899 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805990 5.594901 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262861 17 C 1.713002 6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743876 6.049293 21 C 4.695144 8.722186 10.823925 6.068082 7.047845 22 C 6.069150 9.946569 11.619025 6.954026 7.956448 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891612 5.598224 7.132982 25 C 4.977819 7.982347 8.955244 4.460288 6.109897 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799208 4.784351 3.123217 33 H 6.770920 3.402654 5.061311 4.301720 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242178 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447638 7.245061 10.599162 6.036193 6.844089 37 H 4.418988 8.735094 11.356072 6.572402 7.302822 38 H 6.765738 10.809881 12.668636 7.976324 8.807550 39 H 7.118187 9.739647 9.728003 5.785073 7.457310 40 H 4.922088 7.360923 7.943727 3.609365 5.608125 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364791 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204252 4.648603 5.471175 2.622919 5.177452 47 H 3.462095 4.386234 6.569878 3.940320 5.954645 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177849 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470369 13 C 3.293314 4.409498 2.965170 10.001244 4.286447 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983159 17 C 6.031011 8.037043 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549687 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549696 8.800998 3.730703 4.829858 7.730500 22 C 7.272759 9.523528 4.875032 3.508366 8.346551 23 C 7.192200 9.404035 5.085670 2.591194 8.173173 24 C 6.365081 8.535494 4.248330 3.508818 7.347649 25 C 5.532516 7.729240 2.867769 4.830918 6.648168 26 C 4.016765 4.363157 4.421262 11.334530 4.646430 27 C 4.388670 4.473572 5.177135 11.499834 4.768892 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164085 5.500207 7.201683 13.904156 6.285850 30 C 5.905943 5.406418 6.683359 13.777530 6.192904 31 C 4.901073 4.857247 5.358595 12.559021 5.422571 32 H 2.100242 2.150325 6.358950 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040969 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926675 3.349461 7.712916 8.201048 37 H 6.922081 9.126784 4.072063 5.633705 8.127062 38 H 8.106203 10.337704 5.833591 3.491102 9.148740 39 H 6.621054 8.679480 4.888202 3.492274 7.483218 40 H 5.116795 7.208178 2.520872 5.645223 6.209133 41 H 4.180586 4.546507 4.919688 10.691036 4.575849 42 H 7.111258 6.225439 8.275001 14.905523 7.110305 43 H 6.702899 6.075390 7.445078 14.691178 6.961558 44 H 3.259874 3.955164 4.079745 10.964753 4.116326 45 H 2.521518 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634472 7.915122 3.468626 10.540273 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207149 4.782713 4.811489 3.912241 4.669195 18 C 6.670128 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958927 8.918264 8.913417 9.256382 20 C 7.387261 5.359611 5.275727 4.929672 5.473853 21 C 8.380405 6.405440 6.522594 6.142146 6.763097 22 C 9.260065 7.483857 7.588126 7.339697 7.878681 23 C 9.258145 7.670879 7.619603 7.537171 7.927589 24 C 8.369448 6.824724 6.587473 6.593314 6.867900 25 C 7.391680 5.626488 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399743 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625972 6.562004 6.816691 6.309093 7.040205 38 H 10.099644 8.346847 8.550968 8.270926 8.856911 39 H 8.616791 7.279877 6.927649 7.069039 7.210619 40 H 6.838802 5.136501 4.613795 4.607238 4.787301 41 H 4.020800 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732748 4.175979 46 H 6.069884 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528003 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907648 7.160196 33 H 5.721095 7.615814 7.214214 11.288826 8.079673 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162681 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779969 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376303 5.132757 5.001095 9.872149 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182293 8.565370 5.077944 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703659 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702064 27 C 8.692680 9.599134 9.350888 8.127882 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844928 11.698455 10.508231 9.367741 30 C 10.322959 11.429230 11.445690 10.350138 9.120500 31 C 8.969678 10.099881 10.177891 9.134791 7.873258 32 H 7.943729 8.392728 8.114925 7.343016 6.834427 33 H 9.099066 10.063906 10.120567 9.215937 8.157953 34 H 5.100234 5.994696 5.839509 4.721667 3.527323 35 H 6.800816 8.069980 8.397361 7.540806 6.166299 36 H 2.928256 4.248903 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380563 6.398132 42 H 11.915973 12.911137 12.735729 11.524918 10.406440 43 H 11.054732 12.213206 12.312600 11.262877 10.000596 44 H 7.088373 8.245457 8.554781 7.776729 6.540895 45 H 5.419392 6.517957 6.812136 6.091196 4.901676 46 H 6.433012 7.420053 7.299396 6.144409 4.914540 47 H 6.774082 7.930514 8.086626 7.124357 5.812861 48 H 7.825883 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415535 7.178358 7.192359 33 H 3.149589 3.674732 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335307 9.139572 10.509391 11.159068 10.518863 38 H 10.049188 10.624146 12.009242 12.842797 12.380992 39 H 8.133333 8.164105 9.446237 10.582450 10.566438 40 H 5.880821 6.106247 7.444967 8.456421 8.301194 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732263 5.437746 5.220764 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923650 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851142 8.754378 8.538573 5.212290 5.205247 37 H 9.142122 8.406979 9.278389 5.630298 6.814955 38 H 11.035560 9.153139 10.906508 7.019339 8.938882 39 H 9.428641 7.389017 9.489401 5.009769 8.078513 40 H 7.113401 6.462077 7.567480 2.739410 5.624328 41 H 3.368912 5.261421 4.239382 3.170841 4.520488 42 H 3.389608 7.958012 4.839476 6.929729 6.060680 43 H 2.135774 7.981636 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675758 3.642079 2.556318 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406776 6.246581 2.638702 3.062198 47 H 4.424134 8.587780 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305343 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314859 5.415121 42 H 11.087599 12.242189 13.914316 11.557598 9.474954 43 H 9.723909 11.167466 13.133752 11.531376 9.223000 44 H 6.023373 7.103482 9.054768 8.290121 6.096450 45 H 4.826325 5.526170 7.338633 6.660481 4.587240 46 H 5.802895 6.868018 8.444690 6.372255 4.036944 47 H 5.371057 6.958146 8.858611 7.544367 5.157885 48 H 6.700403 8.105630 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392854 6.056010 4.762065 4.404353 47 H 4.891466 6.869914 5.981670 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508701101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3253 485. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000036 0.000000676 0.000000242 2 9 0.000000311 0.000001113 0.000000680 3 9 -0.000000394 0.000000441 -0.000000082 4 8 -0.000000155 -0.000000003 -0.000000171 5 7 0.000000704 -0.000000009 0.000000257 6 7 0.000000794 -0.000000629 0.000000350 7 7 0.000000813 -0.000000489 0.000000382 8 7 -0.000000224 0.000000012 -0.000000048 9 7 -0.000000436 -0.000002108 -0.000001147 10 6 0.000000910 -0.000000833 0.000000336 11 6 0.000000885 -0.000000021 0.000000547 12 6 0.000000482 0.000000096 0.000000375 13 6 0.000000069 0.000000398 0.000000144 14 6 -0.000000149 0.000000609 0.000000161 15 6 -0.000000587 0.000000823 -0.000000054 16 6 -0.000000146 0.000000466 0.000000045 17 6 0.000000022 0.000000224 0.000000016 18 6 -0.000000113 -0.000000139 -0.000000037 19 6 -0.000000374 -0.000001771 -0.000000976 20 6 -0.000000230 -0.000000503 -0.000000347 21 6 -0.000000041 -0.000000688 -0.000000421 22 6 -0.000000098 -0.000001108 -0.000000569 23 6 -0.000000396 -0.000001307 -0.000000773 24 6 -0.000000498 -0.000001159 -0.000000812 25 6 -0.000000428 -0.000000782 -0.000000526 26 6 0.000000027 0.000000552 0.000000229 27 6 -0.000000177 0.000000401 0.000000027 28 6 -0.000000223 0.000000583 0.000000151 29 6 -0.000000044 0.000000975 0.000000341 30 6 0.000000121 0.000001142 0.000000531 31 6 0.000000151 0.000000925 0.000000494 32 1 0.000001000 -0.000001099 0.000000206 33 1 0.000000928 0.000000196 0.000000735 34 1 -0.000000185 -0.000000159 -0.000000097 35 1 -0.000000028 0.000000934 0.000000359 36 1 0.000000005 0.000000189 0.000000100 37 1 0.000000077 -0.000000509 -0.000000160 38 1 -0.000000018 -0.000001241 -0.000000536 39 1 -0.000000620 -0.000001355 -0.000000948 40 1 -0.000000511 -0.000000624 -0.000000604 41 1 -0.000000308 0.000000118 -0.000000161 42 1 -0.000000094 0.000001122 0.000000401 43 1 0.000000226 0.000001433 0.000000745 44 1 0.000000625 0.000000463 0.000000578 45 1 0.000000504 0.000000048 0.000000387 46 1 -0.000000757 0.000000556 -0.000000275 47 1 -0.000000752 0.000001027 -0.000000071 48 1 -0.000000634 0.000001014 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 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 22 90 DE= -1.23D-11 DEPred=-8.77D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00318 0.00427 0.00497 Eigenvalues --- 0.00807 0.00969 0.01159 0.01471 0.01639 Eigenvalues --- 0.01810 0.01926 0.02050 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02297 0.02335 0.02421 Eigenvalues --- 0.02497 0.02543 0.03284 0.04698 0.04711 Eigenvalues --- 0.04935 0.05168 0.05522 0.05574 0.05596 Eigenvalues --- 0.05884 0.06090 0.06767 0.06947 0.07450 Eigenvalues --- 0.07811 0.08582 0.08650 0.09831 0.12822 Eigenvalues --- 0.15384 0.15654 0.15734 0.15927 0.15972 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16023 Eigenvalues --- 0.16040 0.16131 0.16357 0.16810 0.18545 Eigenvalues --- 0.19051 0.19368 0.21039 0.22051 0.22188 Eigenvalues --- 0.22378 0.23110 0.23266 0.23464 0.23912 Eigenvalues --- 0.24103 0.24566 0.24753 0.25011 0.25068 Eigenvalues --- 0.25108 0.25337 0.25825 0.26349 0.26757 Eigenvalues --- 0.27888 0.29572 0.30073 0.31265 0.31765 Eigenvalues --- 0.33116 0.34144 0.34455 0.34509 0.34591 Eigenvalues --- 0.34727 0.34803 0.34849 0.35357 0.35421 Eigenvalues --- 0.35429 0.35484 0.35497 0.35529 0.35647 Eigenvalues --- 0.35883 0.35980 0.36085 0.36998 0.37393 Eigenvalues --- 0.40407 0.40604 0.41466 0.42459 0.42505 Eigenvalues --- 0.43027 0.44400 0.45514 0.46037 0.46753 Eigenvalues --- 0.46967 0.47049 0.47673 0.47982 0.48115 Eigenvalues --- 0.48439 0.49317 0.49467 0.51550 0.51933 Eigenvalues --- 0.52879 0.54330 0.54659 0.56704 0.59864 Eigenvalues --- 0.65771 0.68398 1.27182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.89211139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75538332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 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2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 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0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.703957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815511 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689362 12.625418 4.551742 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211888 11.969810 10 6 0 3.042726 11.808923 5.576654 11 6 0 1.465890 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050792 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359668 9.011268 25 6 0 1.327911 5.932763 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718924 0.666419 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864051 6.076386 33 1 0 0.809900 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977883 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029330 6.766380 10.479667 38 1 0 0.623683 5.733482 11.974792 39 1 0 3.196905 4.968995 8.608383 40 1 0 1.518700 5.986839 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109814 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261365 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441705 3.878007 5.595183 2.844826 0.000000 6 N 5.932556 5.178540 6.183392 3.081118 1.348558 7 N 7.627047 5.317495 5.639355 4.497266 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162474 10 C 7.212736 5.836304 6.158332 4.061088 2.081102 11 C 6.590337 4.010526 5.247920 3.810315 1.344467 12 C 4.083891 3.009822 5.825651 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712528 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722175 10.823916 6.068070 7.047824 22 C 6.069151 9.946560 11.619017 6.954016 7.956433 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133017 25 C 4.977817 7.982358 8.955257 4.460304 6.109933 26 C 5.261050 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000490 6.911404 6.799191 4.784354 3.123217 33 H 6.770904 3.402644 5.061333 4.301734 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844083 37 H 4.418990 8.735071 11.356053 6.572380 7.302778 38 H 6.765740 10.809866 12.668622 7.976309 8.807520 39 H 7.118184 9.739666 9.728024 5.785096 7.457365 40 H 4.922084 7.360944 7.943751 3.609398 5.608187 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146268 2.310781 6.150720 3.359431 2.072049 45 H 3.494614 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462105 4.386236 6.569879 3.940318 5.954645 48 H 4.608888 3.467647 4.877597 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409502 2.965170 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549694 19 C 8.245466 10.393332 6.482126 1.162500 9.107810 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549678 8.800978 3.730699 4.829858 7.730483 22 C 7.272748 9.523516 4.875029 3.508366 8.346541 23 C 7.192216 9.404056 5.085669 2.591194 8.173196 24 C 6.365126 8.535546 4.248331 3.508818 7.347703 25 C 5.532561 7.729290 2.867772 4.830918 6.648221 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406408 6.683360 13.777533 6.192891 31 C 4.901065 4.857240 5.358595 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040984 1.904535 8.155329 4.397427 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901059 8.926669 3.349461 7.712913 8.201049 37 H 6.922039 9.126735 4.072057 5.633705 8.127017 38 H 8.106176 10.337673 5.833587 3.491101 9.148712 39 H 6.621121 8.679560 4.888205 3.492273 7.483299 40 H 5.116868 7.208257 2.520878 5.645223 6.209215 41 H 4.180575 4.546516 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702888 6.075378 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960769 2.985407 9.629142 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782705 4.811487 3.912241 4.669199 18 C 6.670128 4.379779 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256376 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380382 6.405418 6.522581 6.142142 6.763100 22 C 9.260050 7.483839 7.588116 7.339694 7.878682 23 C 9.258159 7.670880 7.619603 7.537170 7.927584 24 C 8.369490 6.824744 6.587485 6.593315 6.867890 25 C 7.391721 5.626510 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125513 5.740500 5.870767 4.948528 5.668804 37 H 8.625924 6.561963 6.816668 6.309085 7.040211 38 H 10.099612 8.346819 8.550952 8.270921 8.856914 39 H 8.616856 7.279910 6.927670 7.069043 7.210605 40 H 6.838869 5.136542 4.613822 4.607243 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479463 7.760305 32 H 6.769544 7.948970 7.063362 8.907680 7.160214 33 H 5.721093 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866040 44 H 3.376297 5.132744 5.001086 9.872149 6.121533 45 H 2.554506 3.921223 3.532263 8.118611 4.475735 46 H 2.763838 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911984 6.702077 27 C 8.692669 9.599125 9.350889 8.127895 7.044134 28 C 10.075423 10.981998 10.709318 9.464472 8.405340 29 C 10.838693 11.844919 11.698456 10.508243 9.367752 30 C 10.322948 11.429221 11.445691 10.350149 9.120511 31 C 8.969666 10.099872 10.177891 9.134803 7.873270 32 H 7.943715 8.392722 8.114954 7.343078 6.834486 33 H 9.099042 10.063889 10.120577 9.215974 8.157989 34 H 5.100224 5.994688 5.839510 4.721679 3.527338 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655638 7.380576 6.398146 42 H 11.915962 12.911128 12.735729 11.524929 10.406452 43 H 11.054720 12.213196 12.312601 11.262888 10.000607 44 H 7.088347 8.245437 8.554779 7.776745 6.540912 45 H 5.419367 6.517937 6.812134 6.091214 4.901697 46 H 6.433013 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815997 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178341 7.192344 33 H 3.149599 3.674750 4.083373 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049173 10.624131 12.009227 12.842782 12.380976 39 H 8.133354 8.164126 9.446259 10.582471 10.566458 40 H 5.880846 6.106273 7.444991 8.456443 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754382 8.538558 5.212288 5.205248 37 H 9.142099 8.406937 9.278339 5.630280 6.814946 38 H 11.035544 9.153113 10.906475 7.019327 8.938877 39 H 9.428660 7.389109 9.489460 5.009790 8.078518 40 H 7.113423 6.462165 7.567541 2.739443 5.624334 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095746 6.552526 4.572885 44 H 2.807001 5.154147 2.675751 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587782 6.821958 3.869894 2.512084 48 H 3.062223 7.870172 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314882 5.415149 42 H 11.087599 12.242168 13.914301 11.557618 9.474976 43 H 9.723906 11.167444 13.133736 11.531395 9.223021 44 H 6.023359 7.103437 9.054737 8.290150 6.096484 45 H 4.826317 5.526125 7.338602 6.660511 4.587281 46 H 5.802898 6.868023 8.444693 6.372237 4.036920 47 H 5.371065 6.958164 8.858623 7.544345 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986988 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550728 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506972128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2584. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000135 0.000000617 0.000000358 2 9 0.000000387 0.000001076 0.000000696 3 9 -0.000000366 0.000000415 -0.000000091 4 8 -0.000000060 -0.000000110 -0.000000103 5 7 0.000000538 -0.000000174 0.000000577 6 7 0.000000750 -0.000000568 0.000000168 7 7 0.000001095 -0.000000464 0.000000471 8 7 -0.000000037 0.000000012 -0.000000166 9 7 -0.000000410 -0.000002129 -0.000001133 10 6 0.000000856 -0.000000699 0.000000288 11 6 0.000000906 -0.000000189 0.000000496 12 6 0.000000565 0.000000195 0.000000293 13 6 0.000000076 0.000000350 0.000000267 14 6 -0.000000136 0.000000593 0.000000151 15 6 -0.000000671 0.000000869 -0.000000039 16 6 -0.000000405 0.000000448 0.000000086 17 6 -0.000000131 0.000000269 -0.000000010 18 6 -0.000000192 -0.000000081 -0.000000082 19 6 -0.000000632 -0.000001586 -0.000001192 20 6 -0.000000189 -0.000000489 -0.000000461 21 6 -0.000000071 -0.000000760 -0.000000220 22 6 -0.000000047 -0.000001155 -0.000000591 23 6 -0.000000190 -0.000001433 -0.000000676 24 6 -0.000000494 -0.000001150 -0.000000634 25 6 -0.000000312 -0.000000746 -0.000000583 26 6 -0.000000021 0.000000569 0.000000181 27 6 -0.000000146 0.000000363 0.000000048 28 6 -0.000000264 0.000000655 0.000000049 29 6 -0.000000011 0.000000952 0.000000345 30 6 0.000000115 0.000001120 0.000000621 31 6 0.000000033 0.000000966 0.000000440 32 1 0.000000964 -0.000001105 0.000000193 33 1 0.000000895 0.000000265 0.000000669 34 1 -0.000000168 -0.000000083 -0.000000139 35 1 -0.000000006 0.000000999 0.000000352 36 1 -0.000000041 0.000000203 0.000000070 37 1 0.000000063 -0.000000568 -0.000000155 38 1 -0.000000070 -0.000001257 -0.000000561 39 1 -0.000000623 -0.000001307 -0.000000978 40 1 -0.000000477 -0.000000620 -0.000000584 41 1 -0.000000320 0.000000114 -0.000000127 42 1 -0.000000093 0.000001122 0.000000402 43 1 0.000000235 0.000001430 0.000000743 44 1 0.000000577 0.000000467 0.000000617 45 1 0.000000473 0.000000025 0.000000315 46 1 -0.000000720 0.000000555 -0.000000264 47 1 -0.000000726 0.000001029 -0.000000079 48 1 -0.000000635 0.000000994 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000617 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 0.000000050 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 22 91 DE= -1.36D-11 DEPred=-8.70D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00287 0.00323 0.00413 0.00581 Eigenvalues --- 0.00797 0.00959 0.01147 0.01477 0.01641 Eigenvalues --- 0.01810 0.01926 0.02048 0.02080 0.02089 Eigenvalues --- 0.02139 0.02153 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02271 0.02297 0.02341 0.02420 Eigenvalues --- 0.02497 0.02539 0.03283 0.04697 0.04712 Eigenvalues --- 0.04894 0.05180 0.05521 0.05573 0.05592 Eigenvalues --- 0.05851 0.06090 0.06767 0.06945 0.07460 Eigenvalues --- 0.07703 0.08575 0.08647 0.09819 0.12825 Eigenvalues --- 0.15390 0.15601 0.15739 0.15929 0.15975 Eigenvalues --- 0.15996 0.16001 0.16003 0.16009 0.16026 Eigenvalues --- 0.16037 0.16132 0.16400 0.16805 0.18421 Eigenvalues --- 0.19039 0.19391 0.21187 0.21985 0.22083 Eigenvalues --- 0.22335 0.23110 0.23243 0.23435 0.23919 Eigenvalues --- 0.24102 0.24562 0.24753 0.25013 0.25057 Eigenvalues --- 0.25108 0.25341 0.25829 0.26265 0.26773 Eigenvalues --- 0.27898 0.29581 0.30074 0.31288 0.31758 Eigenvalues --- 0.33084 0.34175 0.34454 0.34508 0.34593 Eigenvalues --- 0.34720 0.34799 0.34844 0.35356 0.35417 Eigenvalues --- 0.35422 0.35482 0.35499 0.35529 0.35634 Eigenvalues --- 0.35865 0.35975 0.36100 0.37003 0.37401 Eigenvalues --- 0.40350 0.40620 0.41460 0.42352 0.42469 Eigenvalues --- 0.43025 0.44371 0.45504 0.46027 0.46751 Eigenvalues --- 0.46969 0.47043 0.47679 0.47976 0.48116 Eigenvalues --- 0.48440 0.49246 0.49474 0.51494 0.51883 Eigenvalues --- 0.52838 0.54306 0.54622 0.56695 0.59869 Eigenvalues --- 0.65928 0.68372 1.27115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.65695298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72545107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -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 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.875405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976954 6.695881 2 9 0 -1.993769 10.815519 2.800094 3 9 0 2.387999 9.358638 -0.035179 4 8 0 1.080970 8.426201 4.480683 5 7 0 1.111593 11.204812 5.090105 6 7 0 2.123541 10.932246 5.938797 7 7 0 2.689389 12.625393 4.551733 8 7 0 -0.489882 7.380831 6.490548 9 7 0 3.765746 4.211901 11.969811 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465916 12.211264 4.272119 12 6 0 -0.110280 10.434046 5.116550 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476256 7.894448 5.808795 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115475 6.359751 10.059213 22 6 0 0.815409 5.786025 10.908552 23 6 0 2.015124 5.281616 10.386992 24 6 0 2.268624 5.359727 9.011277 25 6 0 1.327936 5.932819 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185948 9.288716 1.978975 28 6 0 1.300795 9.718913 0.666414 29 6 0 0.337342 10.504861 0.054681 30 6 0 -0.781147 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864034 6.076399 33 1 0 0.809936 12.608156 3.509836 34 1 0 0.896687 7.978657 5.329823 35 1 0 -2.211443 8.977895 4.142849 36 1 0 -2.733969 7.070131 8.957617 37 1 0 -1.029376 6.766282 10.479658 38 1 0 0.623640 5.733392 11.974781 39 1 0 3.196952 4.969096 8.608396 40 1 0 1.518745 5.986934 7.104754 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461070 10.822328 -0.974533 43 1 0 -1.567676 11.481687 0.370863 44 1 0 -0.941758 11.084268 4.839886 45 1 0 -0.250782 10.109822 6.149147 46 1 0 -0.486063 6.498854 3.638394 47 1 0 -2.261379 6.517988 3.635961 48 1 0 -1.366081 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441712 3.878012 5.595187 2.844822 0.000000 6 N 5.932557 5.178544 6.183412 3.081122 1.348558 7 N 7.627056 5.317505 5.639352 4.497252 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375933 9 N 9.342717 12.683197 13.134187 9.003077 10.162464 10 C 7.212739 5.836311 6.158347 4.061084 2.081102 11 C 6.590350 4.010534 5.247907 3.810299 1.344467 12 C 4.083900 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519322 4.972457 5.920386 18 C 2.540604 6.347053 8.769554 4.067628 5.338471 19 C 8.183046 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630077 9.466301 4.743877 6.049297 21 C 4.695143 8.722194 10.823930 6.068089 7.047861 22 C 6.069150 9.946576 11.619030 6.954032 7.956462 23 C 6.759138 10.210598 11.197446 6.756149 7.997351 24 C 6.292589 9.301207 9.891608 5.598221 7.132975 25 C 4.977820 7.982344 8.955240 4.460283 6.109889 26 C 5.261053 2.372395 3.624049 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799214 4.784353 3.123217 33 H 6.770922 3.402652 5.061303 4.301714 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036193 6.844091 37 H 4.418988 8.735106 11.356081 6.572412 7.302847 38 H 6.765738 10.809890 12.668643 7.976333 8.807570 39 H 7.118188 9.739642 9.727995 5.785065 7.457295 40 H 4.922090 7.360916 7.943717 3.609352 5.608104 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310780 6.150720 3.359431 2.072051 45 H 3.494622 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471174 2.622920 5.177452 47 H 3.462094 4.386235 6.569877 3.940320 5.954645 48 H 4.608882 3.467644 4.877596 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177854 11.268242 7.627242 0.000000 10 C 1.320834 1.357194 5.737810 9.955383 0.000000 11 C 2.201402 1.321580 5.663890 11.337261 2.085684 12 C 2.431923 3.599885 3.369583 10.035230 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286447 14 C 4.606665 5.891343 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031013 8.037045 2.305437 7.755987 7.346728 18 C 5.243600 7.367133 1.377548 6.858368 6.549689 19 C 8.245453 10.393311 6.482126 1.162500 9.107788 20 C 5.632266 7.869114 2.461146 5.389699 6.856534 21 C 6.549712 8.801016 3.730705 4.829857 7.730518 22 C 7.272775 9.523545 4.875033 3.508365 8.346568 23 C 7.192205 9.404039 5.085670 2.591193 8.173178 24 C 6.365073 8.535484 4.248329 3.508817 7.347639 25 C 5.532506 7.729229 2.867768 4.830918 6.648157 26 C 4.016768 4.363155 4.421263 11.334532 4.646432 27 C 4.388674 4.473570 5.177135 11.499835 4.768895 28 C 5.472396 5.046932 6.526384 12.812882 5.613640 29 C 6.164088 5.500205 7.201683 13.904158 6.285853 30 C 5.905945 5.406416 6.683360 13.777532 6.192905 31 C 4.901075 4.857246 5.358596 12.559023 5.422571 32 H 2.100242 2.150325 6.358952 9.661401 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255719 5.040968 1.904535 8.155329 4.397418 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901059 8.926678 3.349461 7.712917 8.201050 37 H 6.922107 9.126812 4.072067 5.633704 8.127090 38 H 8.106225 10.337729 5.833593 3.491101 9.148765 39 H 6.621037 8.679460 4.888200 3.492274 7.483198 40 H 5.116771 7.208153 2.520869 5.645222 6.209108 41 H 4.180591 4.546506 4.919687 10.691037 4.575852 42 H 7.111261 6.225438 8.275001 14.905525 7.110307 43 H 6.702900 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955165 4.079746 10.964755 4.116326 45 H 2.521515 4.186221 2.760636 9.208588 3.749921 46 H 5.635322 6.960759 2.985411 9.629151 6.663782 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932346 4.175694 11.318304 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207152 4.782716 4.811490 3.912241 4.669194 18 C 6.670130 4.379785 4.263670 3.667413 4.342862 19 C 10.375935 8.958930 8.918265 8.913417 9.256382 20 C 7.387265 5.359615 5.275729 4.929672 5.473852 21 C 8.380421 6.405452 6.522601 6.142148 6.763095 22 C 9.260080 7.483867 7.588133 7.339699 7.878679 23 C 9.258149 7.670882 7.619605 7.537172 7.927589 24 C 8.369439 6.824719 6.587470 6.593313 6.867902 25 C 7.391670 5.626482 5.332365 5.231771 5.558160 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725342 3.582787 2.532741 3.619712 3.661234 28 C 4.386364 4.722951 3.806979 4.766705 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092829 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627908 33 H 1.081161 2.855710 3.586411 4.860486 5.904843 34 H 4.399741 2.662405 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125526 5.740511 5.870770 4.948527 5.668798 37 H 8.625999 6.562024 6.816703 6.309097 7.040201 38 H 10.099666 8.346862 8.550977 8.270928 8.856908 39 H 8.616773 7.279866 6.927642 7.069037 7.210621 40 H 6.838779 5.136485 4.613784 4.607235 4.787306 41 H 4.020797 3.824282 2.724741 3.859921 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056874 43 H 4.995475 5.073767 4.697688 5.095533 5.347041 44 H 2.718340 1.091187 2.188493 2.809742 4.220780 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863166 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025654 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158131 3.762431 2.485271 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760307 32 H 6.769538 7.948967 7.063353 8.907652 7.160200 33 H 5.721095 7.615818 7.214216 11.288829 8.079676 34 H 2.422264 4.169647 3.154448 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376304 5.132758 5.001096 9.872151 6.121541 45 H 2.554507 3.921234 3.532271 8.118613 4.475742 46 H 2.763839 4.791487 4.182292 8.565369 5.077943 47 H 2.689287 4.480341 4.393030 9.430390 5.579092 48 H 3.434349 5.703658 5.399135 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029680 9.069763 9.021352 7.911969 6.702061 27 C 8.692686 9.599140 9.350889 8.127879 7.044117 28 C 10.075439 10.982012 10.709319 9.464457 8.405323 29 C 10.838710 11.844934 11.698456 10.508228 9.367737 30 C 10.322966 11.429237 11.445692 10.350135 9.120496 31 C 8.969685 10.099888 10.177893 9.134789 7.873255 32 H 7.943747 8.392746 8.114930 7.343006 6.834415 33 H 9.099082 10.063920 10.120570 9.215929 8.157943 34 H 5.100241 5.994702 5.839511 4.721664 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655638 7.380559 6.398127 42 H 11.915979 12.911143 12.735730 11.524915 10.406436 43 H 11.054739 12.213212 12.312602 11.262875 10.000593 44 H 7.088384 8.245467 8.554783 7.776724 6.540889 45 H 5.419405 6.517968 6.812139 6.091190 4.901669 46 H 6.433009 7.420051 7.299396 6.144411 4.914542 47 H 6.774076 7.930509 8.086625 7.124361 5.812865 48 H 7.825881 8.928165 8.927566 7.816009 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598585 6.415540 7.178362 7.192361 33 H 3.149583 3.674724 4.083346 4.072504 3.594062 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335318 9.139581 10.509400 11.159078 10.518874 38 H 10.049197 10.624154 12.009250 12.842806 12.381001 39 H 8.133326 8.164097 9.446230 10.582443 10.566432 40 H 5.880811 6.106237 7.444958 8.456412 8.301185 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732263 5.437746 5.220764 47 H 4.003936 4.722986 5.634999 5.956011 5.401824 48 H 2.662817 3.187497 3.923649 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460275 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028781 4.975152 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851143 8.754379 8.538577 5.212291 5.205247 37 H 9.142133 8.407008 9.278415 5.630309 6.814959 38 H 11.035568 9.153166 10.906529 7.019347 8.938885 39 H 9.428634 7.388995 9.489383 5.009763 8.078510 40 H 7.113392 6.462050 7.567458 2.739397 5.624325 41 H 3.368912 5.261426 4.239375 3.170840 4.520487 42 H 3.389608 7.958016 4.839469 6.929728 6.060681 43 H 2.135774 7.981637 4.095745 6.552526 4.572886 44 H 2.807000 5.154147 2.675761 3.642079 2.556319 45 H 4.104641 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246576 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062221 7.870180 5.725851 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801076 10.081911 7.314851 5.415110 42 H 11.087599 12.242199 13.914325 11.557591 9.474945 43 H 9.723909 11.167477 13.133761 11.531370 9.222993 44 H 6.023373 7.103500 9.054782 8.290110 6.096435 45 H 4.826328 5.526191 7.338649 6.660469 4.587223 46 H 5.802894 6.868013 8.444686 6.372259 4.036950 47 H 5.371055 6.958137 8.858603 7.544373 5.157895 48 H 6.700402 8.105628 9.917235 8.081471 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562540 7.194527 6.083157 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404353 47 H 4.891465 6.869914 5.981671 4.903239 4.822849 48 H 3.550729 5.128709 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507849881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000032 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 423. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2485 506. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000048 0.000000629 0.000000288 2 9 0.000000324 0.000001091 0.000000696 3 9 -0.000000395 0.000000448 -0.000000099 4 8 -0.000000119 -0.000000038 -0.000000294 5 7 0.000000510 -0.000000106 0.000000295 6 7 0.000000882 -0.000000580 0.000000342 7 7 0.000000879 -0.000000532 0.000000442 8 7 -0.000000305 0.000000054 -0.000000180 9 7 -0.000000549 -0.000002039 -0.000001255 10 6 0.000000900 -0.000000803 0.000000281 11 6 0.000000937 -0.000000013 0.000000628 12 6 0.000000552 0.000000018 0.000000317 13 6 0.000000125 0.000000523 0.000000168 14 6 -0.000000131 0.000000552 0.000000183 15 6 -0.000000579 0.000000843 -0.000000018 16 6 -0.000000025 0.000000428 0.000000089 17 6 -0.000000055 0.000000281 0.000000006 18 6 -0.000000131 -0.000000156 0.000000010 19 6 -0.000000124 -0.000001923 -0.000000749 20 6 -0.000000201 -0.000000515 -0.000000309 21 6 -0.000000082 -0.000000655 -0.000000481 22 6 -0.000000129 -0.000001090 -0.000000596 23 6 -0.000000460 -0.000001280 -0.000000755 24 6 -0.000000547 -0.000001119 -0.000000930 25 6 -0.000000433 -0.000000788 -0.000000556 26 6 0.000000006 0.000000556 0.000000228 27 6 -0.000000145 0.000000381 0.000000016 28 6 -0.000000258 0.000000584 0.000000176 29 6 -0.000000013 0.000000988 0.000000309 30 6 0.000000143 0.000001121 0.000000543 31 6 0.000000105 0.000000942 0.000000501 32 1 0.000000972 -0.000001090 0.000000185 33 1 0.000000894 0.000000230 0.000000687 34 1 -0.000000213 -0.000000183 0.000000017 35 1 -0.000000045 0.000000976 0.000000334 36 1 0.000000035 0.000000171 0.000000107 37 1 0.000000084 -0.000000497 -0.000000162 38 1 -0.000000010 -0.000001244 -0.000000503 39 1 -0.000000594 -0.000001375 -0.000000941 40 1 -0.000000522 -0.000000628 -0.000000603 41 1 -0.000000315 0.000000132 -0.000000156 42 1 -0.000000090 0.000001115 0.000000410 43 1 0.000000215 0.000001432 0.000000750 44 1 0.000000609 0.000000492 0.000000526 45 1 0.000000491 0.000000056 0.000000409 46 1 -0.000000757 0.000000572 -0.000000277 47 1 -0.000000761 0.000001018 -0.000000074 48 1 -0.000000629 0.000001021 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000049 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 92 DE= 9.09D-12 DEPred=-1.88D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00318 0.00432 0.00497 Eigenvalues --- 0.00806 0.00968 0.01155 0.01473 0.01640 Eigenvalues --- 0.01810 0.01927 0.02051 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02297 0.02339 0.02422 Eigenvalues --- 0.02497 0.02545 0.03285 0.04699 0.04711 Eigenvalues --- 0.04943 0.05160 0.05524 0.05574 0.05597 Eigenvalues --- 0.05872 0.06091 0.06767 0.06947 0.07453 Eigenvalues --- 0.07799 0.08582 0.08648 0.09830 0.12823 Eigenvalues --- 0.15369 0.15645 0.15722 0.15927 0.15972 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16025 Eigenvalues --- 0.16038 0.16130 0.16360 0.16814 0.18520 Eigenvalues --- 0.19052 0.19379 0.21070 0.22052 0.22208 Eigenvalues --- 0.22399 0.23113 0.23256 0.23461 0.23911 Eigenvalues --- 0.24105 0.24574 0.24753 0.25014 0.25069 Eigenvalues --- 0.25108 0.25349 0.25824 0.26361 0.26756 Eigenvalues --- 0.27887 0.29576 0.30074 0.31267 0.31767 Eigenvalues --- 0.33108 0.34148 0.34453 0.34508 0.34589 Eigenvalues --- 0.34722 0.34793 0.34851 0.35357 0.35421 Eigenvalues --- 0.35427 0.35482 0.35497 0.35529 0.35644 Eigenvalues --- 0.35868 0.35977 0.36099 0.37029 0.37390 Eigenvalues --- 0.40411 0.40609 0.41500 0.42461 0.42487 Eigenvalues --- 0.43026 0.44400 0.45517 0.46036 0.46737 Eigenvalues --- 0.46966 0.47075 0.47670 0.47972 0.48115 Eigenvalues --- 0.48449 0.49322 0.49442 0.51593 0.51924 Eigenvalues --- 0.52893 0.54334 0.54676 0.56699 0.59853 Eigenvalues --- 0.65898 0.68374 1.27229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.16597199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73924675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 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-0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.670066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358654 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765740 4.211890 11.969810 10 6 0 3.042726 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272131 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894441 5.808790 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115452 6.359799 10.059218 22 6 0 0.815430 5.786071 10.908557 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268598 5.359672 9.011269 25 6 0 1.327913 5.932766 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894114 10.438532 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509858 34 1 0 0.896689 7.978653 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070131 8.957617 37 1 0 -1.029333 6.766374 10.479666 38 1 0 0.623681 5.733477 11.974792 39 1 0 3.196908 4.969001 8.608384 40 1 0 1.518703 5.986845 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370865 44 1 0 -0.941766 11.084259 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366065 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348558 7 N 7.627048 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003077 10.162473 10 C 7.212737 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956435 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301219 9.891623 5.598237 7.133014 25 C 4.977817 7.982358 8.955256 4.460303 6.109931 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911405 6.799191 4.784354 3.123217 33 H 6.770905 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844084 37 H 4.418990 8.735073 11.356055 6.572382 7.302782 38 H 6.765740 10.809867 12.668623 7.976311 8.807523 39 H 7.118184 9.739665 9.728023 5.785095 7.457360 40 H 4.922084 7.360942 7.943749 3.609395 5.608182 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310781 6.150721 3.359431 2.072050 45 H 3.494616 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467647 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549681 8.800981 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365123 8.535543 4.248331 3.508817 7.347700 25 C 5.532559 7.729287 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500200 7.201683 13.904158 6.285837 30 C 5.905933 5.406408 6.683360 13.777532 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901060 8.926670 3.349461 7.712913 8.201050 37 H 6.922044 9.126740 4.072057 5.633705 8.127023 38 H 8.106179 10.337677 5.833587 3.491101 9.148715 39 H 6.621116 8.679554 4.888205 3.492273 7.483294 40 H 5.116863 7.208252 2.520877 5.645223 6.209210 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521520 4.186220 2.760636 9.208585 3.749924 46 H 5.635319 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076570 6.932348 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782706 4.811487 3.912241 4.669199 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375948 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380385 6.405419 6.522582 6.142142 6.763099 22 C 9.260052 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927584 24 C 8.369487 6.824742 6.587484 6.593315 6.867891 25 C 7.391718 5.626508 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628633 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625928 6.561967 6.816670 6.309086 7.040210 38 H 10.099616 8.346821 8.550954 8.270921 8.856914 39 H 8.616851 7.279907 6.927668 7.069043 7.210606 40 H 6.838864 5.136539 4.613820 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769545 7.948972 7.063362 8.907680 7.160214 33 H 5.721093 7.615803 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092793 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001087 9.872148 6.121533 45 H 2.554507 3.921224 3.532264 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233649 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911983 6.702076 27 C 8.692670 9.599126 9.350889 8.127894 7.044133 28 C 10.075424 10.981999 10.709318 9.464471 8.405339 29 C 10.838694 11.844920 11.698456 10.508242 9.367752 30 C 10.322949 11.429222 11.445691 10.350148 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873269 32 H 7.943718 8.392724 8.114953 7.343075 6.834483 33 H 9.099044 10.063890 10.120577 9.215972 8.157986 34 H 5.100225 5.994689 5.839510 4.721678 3.527336 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655638 7.380575 6.398145 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262887 10.000606 44 H 7.088349 8.245438 8.554778 7.776743 6.540910 45 H 5.419369 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299389 6.144396 4.914527 47 H 6.774091 7.930520 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192345 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139553 10.509372 11.159049 10.518843 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133352 8.164125 9.446257 10.582469 10.566457 40 H 5.880844 6.106271 7.444989 8.456441 8.301214 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986985 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142101 8.406942 9.278343 5.630282 6.814947 38 H 11.035545 9.153118 10.906478 7.019328 8.938877 39 H 9.428659 7.389103 9.489455 5.009788 8.078518 40 H 7.113421 6.462159 7.567536 2.739440 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062223 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305358 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314880 5.415147 42 H 11.087599 12.242170 13.914303 11.557617 9.474974 43 H 9.723907 11.167446 13.133738 11.531393 9.223019 44 H 6.023360 7.103440 9.054739 8.290147 6.096481 45 H 4.826318 5.526129 7.338604 6.660508 4.587277 46 H 5.802897 6.868023 8.444692 6.372238 4.036922 47 H 5.371065 6.958163 8.858622 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891467 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506942643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000030 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2068 698. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000072 0.000000630 0.000000383 2 9 0.000000403 0.000001071 0.000000697 3 9 -0.000000357 0.000000411 -0.000000098 4 8 -0.000000081 -0.000000132 -0.000000071 5 7 0.000000709 -0.000000261 0.000000783 6 7 0.000000568 -0.000000478 -0.000000061 7 7 0.000001282 -0.000000327 0.000000442 8 7 -0.000000116 0.000000028 -0.000000172 9 7 -0.000000521 -0.000002062 -0.000001235 10 6 0.000000824 -0.000000815 0.000000402 11 6 0.000000653 -0.000000363 0.000000506 12 6 0.000000675 0.000000306 0.000000292 13 6 0.000000088 0.000000357 0.000000286 14 6 -0.000000151 0.000000587 0.000000143 15 6 -0.000000681 0.000000878 -0.000000035 16 6 -0.000000254 0.000000376 0.000000165 17 6 -0.000000149 0.000000269 0.000000017 18 6 -0.000000150 -0.000000045 -0.000000215 19 6 -0.000000234 -0.000001827 -0.000000831 20 6 -0.000000178 -0.000000499 -0.000000441 21 6 -0.000000104 -0.000000745 -0.000000264 22 6 -0.000000244 -0.000001070 -0.000000532 23 6 -0.000000314 -0.000001359 -0.000000799 24 6 -0.000000487 -0.000001118 -0.000000854 25 6 -0.000000354 -0.000000713 -0.000000615 26 6 -0.000000043 0.000000576 0.000000168 27 6 -0.000000153 0.000000357 0.000000068 28 6 -0.000000263 0.000000661 0.000000035 29 6 -0.000000018 0.000000962 0.000000339 30 6 0.000000112 0.000001113 0.000000648 31 6 0.000000035 0.000000953 0.000000431 32 1 0.000001000 -0.000001085 0.000000195 33 1 0.000000894 0.000000307 0.000000628 34 1 -0.000000163 -0.000000060 -0.000000167 35 1 -0.000000008 0.000001010 0.000000343 36 1 -0.000000045 0.000000202 0.000000069 37 1 0.000000081 -0.000000580 -0.000000149 38 1 -0.000000052 -0.000001274 -0.000000512 39 1 -0.000000578 -0.000001331 -0.000000964 40 1 -0.000000472 -0.000000628 -0.000000551 41 1 -0.000000322 0.000000117 -0.000000126 42 1 -0.000000090 0.000001120 0.000000399 43 1 0.000000235 0.000001429 0.000000743 44 1 0.000000565 0.000000449 0.000000616 45 1 0.000000461 0.000000029 0.000000274 46 1 -0.000000717 0.000000557 -0.000000263 47 1 -0.000000725 0.000001026 -0.000000081 48 1 -0.000000634 0.000000990 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000619 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 0.000000056 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 22 93 DE= -2.73D-11 DEPred=-1.67D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00285 0.00325 0.00412 0.00597 Eigenvalues --- 0.00795 0.00958 0.01146 0.01478 0.01642 Eigenvalues --- 0.01810 0.01927 0.02049 0.02080 0.02089 Eigenvalues --- 0.02139 0.02153 0.02173 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02297 0.02345 0.02420 Eigenvalues --- 0.02498 0.02539 0.03282 0.04698 0.04712 Eigenvalues --- 0.04892 0.05182 0.05520 0.05574 0.05591 Eigenvalues --- 0.05846 0.06090 0.06768 0.06938 0.07464 Eigenvalues --- 0.07688 0.08581 0.08653 0.09817 0.12828 Eigenvalues --- 0.15394 0.15618 0.15739 0.15934 0.15979 Eigenvalues --- 0.15996 0.16001 0.16003 0.16009 0.16025 Eigenvalues --- 0.16040 0.16132 0.16401 0.16809 0.18384 Eigenvalues --- 0.19051 0.19379 0.21185 0.21968 0.22080 Eigenvalues --- 0.22332 0.23111 0.23248 0.23430 0.23916 Eigenvalues --- 0.24105 0.24541 0.24753 0.25013 0.25058 Eigenvalues --- 0.25110 0.25357 0.25828 0.26285 0.26779 Eigenvalues --- 0.27900 0.29577 0.30082 0.31294 0.31764 Eigenvalues --- 0.33067 0.34166 0.34453 0.34507 0.34588 Eigenvalues --- 0.34720 0.34806 0.34847 0.35358 0.35420 Eigenvalues --- 0.35422 0.35485 0.35496 0.35536 0.35615 Eigenvalues --- 0.35822 0.35973 0.36099 0.37054 0.37389 Eigenvalues --- 0.40346 0.40633 0.41512 0.42437 0.42483 Eigenvalues --- 0.43024 0.44371 0.45518 0.45940 0.46707 Eigenvalues --- 0.46967 0.47020 0.47694 0.47981 0.48116 Eigenvalues --- 0.48448 0.49184 0.49457 0.51583 0.51864 Eigenvalues --- 0.52866 0.54304 0.54604 0.56693 0.59886 Eigenvalues --- 0.66033 0.68357 1.27258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.41467962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73011066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11314 D5 1.28128 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00001 -0.00001 -1.55961 D15 2.57804 0.00000 0.00000 -0.00001 -0.00001 2.57803 D16 0.53801 -0.00000 0.00000 -0.00001 -0.00001 0.53799 D17 1.54226 -0.00000 0.00000 -0.00002 -0.00002 1.54224 D18 -0.60329 -0.00000 0.00000 -0.00002 -0.00002 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00002 -0.00002 -2.64334 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 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0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.108876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815519 2.800093 3 9 0 2.387998 9.358636 -0.035180 4 8 0 1.080969 8.426203 4.480682 5 7 0 1.111594 11.204811 5.090106 6 7 0 2.123538 10.932246 5.938801 7 7 0 2.689394 12.625389 4.551734 8 7 0 -0.489882 7.380832 6.490548 9 7 0 3.765747 4.211902 11.969811 10 6 0 3.042737 11.808906 5.576664 11 6 0 1.465921 12.211261 4.272118 12 6 0 -0.110280 10.434047 5.116550 13 6 0 -0.055154 9.193708 4.184744 14 6 0 -1.353016 8.343201 4.379388 15 6 0 -1.366648 7.119368 3.456410 16 6 0 -1.476256 7.894449 5.808795 17 6 0 -2.183983 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115477 6.359746 10.059212 22 6 0 0.815407 5.786021 10.908551 23 6 0 2.015125 5.281616 10.386991 24 6 0 2.268627 5.359733 9.011277 25 6 0 1.327939 5.932824 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288716 1.978975 28 6 0 1.300794 9.718912 0.666413 29 6 0 0.337341 10.504859 0.054680 30 6 0 -0.781147 10.868671 0.796916 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864031 6.076406 33 1 0 0.809943 12.608152 3.509832 34 1 0 0.896686 7.978658 5.329823 35 1 0 -2.211444 8.977896 4.142850 36 1 0 -2.733969 7.070131 8.957617 37 1 0 -1.029380 6.766273 10.479657 38 1 0 0.623637 5.733384 11.974780 39 1 0 3.196957 4.969106 8.608397 40 1 0 1.518749 5.986943 7.104755 41 1 0 1.958567 8.674408 2.424214 42 1 0 0.461069 10.822325 -0.974534 43 1 0 -1.567677 11.481686 0.370861 44 1 0 -0.941758 11.084271 4.839884 45 1 0 -0.250784 10.109824 6.149146 46 1 0 -0.486064 6.498854 3.638394 47 1 0 -2.261380 6.517989 3.635962 48 1 0 -1.366083 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917008 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792783 0.000000 5 N 5.441713 3.878013 5.595187 2.844820 0.000000 6 N 5.932554 5.178546 6.183416 3.081123 1.348557 7 N 7.627056 5.317508 5.639353 4.497249 2.190282 8 N 2.553689 5.261009 7.401286 2.756798 4.375932 9 N 9.342718 12.683198 13.134187 9.003078 10.162463 10 C 7.212737 5.836314 6.158352 4.061083 2.081102 11 C 6.590352 4.010537 5.247905 3.810295 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930196 4.262861 17 C 1.713002 6.334370 9.519321 4.972457 5.920386 18 C 2.540604 6.347054 8.769553 4.067628 5.338471 19 C 8.183047 11.567441 12.235305 7.969157 9.163719 20 C 3.979620 7.630078 9.466300 4.743877 6.049296 21 C 4.695143 8.722197 10.823931 6.068090 7.047863 22 C 6.069150 9.946578 11.619031 6.954033 7.956464 23 C 6.759138 10.210600 11.197445 6.756149 7.997350 24 C 6.292589 9.301207 9.891606 5.598219 7.132970 25 C 4.977820 7.982344 8.955237 4.460282 6.109883 26 C 5.261053 2.372395 3.624050 2.357579 3.009884 27 C 6.418431 3.621596 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602608 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911415 6.799220 4.784352 3.123217 33 H 6.770925 3.402655 5.061296 4.301709 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843760 2.286315 6.225413 3.355366 4.110843 36 H 2.447637 7.245063 10.599161 6.036193 6.844091 37 H 4.418987 8.735110 11.356083 6.572415 7.302853 38 H 6.765738 10.809894 12.668645 7.976335 8.807574 39 H 7.118188 9.739640 9.727991 5.785063 7.457287 40 H 4.922091 7.360914 7.943713 3.609348 5.608095 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364793 2.554701 4.507724 5.765582 5.433822 44 H 4.146286 2.310780 6.150719 3.359431 2.072051 45 H 3.494622 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622921 5.177452 47 H 3.462093 4.386235 6.569876 3.940321 5.954644 48 H 4.608882 3.467643 4.877596 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443752 6.432120 0.000000 9 N 9.177851 11.268236 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955378 0.000000 11 C 2.201402 1.321580 5.663889 11.337258 2.085684 12 C 2.431922 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409497 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475510 10.044097 5.724266 15 C 5.734257 6.925856 3.169081 10.357259 6.777162 16 C 4.712074 6.427646 1.304424 8.888075 5.983157 17 C 6.031010 8.037045 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549686 19 C 8.245450 10.393305 6.482127 1.162500 9.107783 20 C 5.632262 7.869111 2.461146 5.389699 6.856530 21 C 6.549713 8.801016 3.730705 4.829857 7.730518 22 C 7.272775 9.523544 4.875034 3.508366 8.346566 23 C 7.192202 9.404034 5.085670 2.591194 8.173173 24 C 6.365067 8.535475 4.248329 3.508818 7.347630 25 C 5.532499 7.729220 2.867768 4.830918 6.648147 26 C 4.016770 4.363156 4.421263 11.334532 4.646434 27 C 4.388678 4.473570 5.177134 11.499835 4.768898 28 C 5.472400 5.046934 6.526384 12.812882 5.613644 29 C 6.164092 5.500209 7.201683 13.904158 6.285858 30 C 5.905948 5.406420 6.683360 13.777533 6.192909 31 C 4.901077 4.857249 5.358596 12.559024 5.422575 32 H 2.100242 2.150325 6.358948 9.661393 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255718 5.040965 1.904534 8.155330 4.397416 35 H 5.083011 6.122875 3.320554 10.940879 6.138148 36 H 6.901056 8.926677 3.349461 7.712918 8.201047 37 H 6.922110 9.126817 4.072067 5.633704 8.127093 38 H 8.106227 10.337731 5.833593 3.491101 9.148766 39 H 6.621028 8.679447 4.888200 3.492274 7.483185 40 H 5.116761 7.208140 2.520868 5.645223 6.209095 41 H 4.180595 4.546505 4.919686 10.691037 4.575854 42 H 7.111265 6.225441 8.275001 14.905525 7.110313 43 H 6.702903 6.075394 7.445079 14.691181 6.961564 44 H 3.259873 3.955166 4.079748 10.964758 4.116326 45 H 2.521514 4.186220 2.760637 9.208591 3.749920 46 H 5.635323 6.960758 2.985411 9.629151 6.663781 47 H 6.634474 7.915121 3.468626 10.540272 7.739108 48 H 6.076578 6.932347 4.175695 11.318305 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380374 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782717 4.811490 3.912241 4.669193 18 C 6.670130 4.379786 4.263670 3.667413 4.342862 19 C 10.375932 8.958932 8.918266 8.913418 9.256382 20 C 7.387263 5.359616 5.275730 4.929672 5.473852 21 C 8.380424 6.405456 6.522603 6.142149 6.763094 22 C 9.260082 7.483871 7.588134 7.339700 7.878679 23 C 9.258146 7.670883 7.619605 7.537172 7.927589 24 C 8.369433 6.824718 6.587469 6.593313 6.867903 25 C 7.391664 5.626480 5.332364 5.231771 5.558161 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725340 3.582787 2.532741 3.619712 3.661233 28 C 4.386363 4.722951 3.806979 4.766705 4.653704 29 C 4.687460 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392972 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457197 5.211452 6.628630 7.627908 33 H 1.081161 2.855711 3.586409 4.860486 5.904841 34 H 4.399737 2.662405 1.921861 2.469287 3.061166 35 H 4.898404 2.735572 2.167467 1.093475 2.153836 36 H 8.125527 5.740512 5.870770 4.948527 5.668798 37 H 8.626005 6.562030 6.816706 6.309098 7.040200 38 H 10.099670 8.346867 8.550980 8.270929 8.856907 39 H 8.616763 7.279863 6.927640 7.069037 7.210623 40 H 6.838768 5.136480 4.613781 4.607234 4.787308 41 H 4.020793 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091384 2.176330 2.732748 4.175979 46 H 6.069879 4.220415 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748976 10.280310 6.755405 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214855 7.958869 12.718921 9.087943 31 C 4.528004 6.853197 6.606906 11.479464 7.760308 32 H 6.769536 7.948963 7.063348 8.907645 7.160194 33 H 5.721095 7.615820 7.214217 11.288827 8.079676 34 H 2.422264 4.169646 3.154448 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183391 5.881642 4.632055 2.674495 3.407323 40 H 3.779967 4.033674 2.685932 4.590964 2.151840 41 H 4.884848 7.125357 6.264159 9.745235 6.892267 42 H 7.638013 10.050834 9.621923 13.914192 10.608679 43 H 6.515194 8.777079 8.662187 13.614419 9.866043 44 H 3.376306 5.132762 5.001099 9.872153 6.121544 45 H 2.554507 3.921235 3.532272 8.118616 4.475744 46 H 2.763839 4.791487 4.182291 8.565370 5.077943 47 H 2.689287 4.480340 4.393029 9.430391 5.579092 48 H 3.434349 5.703658 5.399135 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029682 9.069764 9.021352 7.911968 6.702059 27 C 8.692687 9.599141 9.350889 8.127877 7.044115 28 C 10.075440 10.982013 10.709318 9.464455 8.405321 29 C 10.838711 11.844935 11.698456 10.508227 9.367735 30 C 10.322968 11.429238 11.445692 10.350134 9.120495 31 C 8.969687 10.099890 10.177893 9.134788 7.873254 32 H 7.943745 8.392743 8.114923 7.342994 6.834405 33 H 9.099085 10.063923 10.120568 9.215923 8.157938 34 H 5.100242 5.994704 5.839511 4.721663 3.527317 35 H 6.800819 8.069982 8.397361 7.540805 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243332 9.035130 8.655637 7.380557 6.398125 42 H 11.915980 12.911144 12.735730 11.524913 10.406435 43 H 11.054741 12.213214 12.312603 11.262874 10.000592 44 H 7.088389 8.245471 8.554785 7.776724 6.540888 45 H 5.419410 6.517973 6.812141 6.091190 4.901667 46 H 6.433008 7.420050 7.299396 6.144412 4.914544 47 H 6.774075 7.930508 8.086626 7.124362 5.812867 48 H 7.825881 8.928165 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615583 5.598590 6.415546 7.178368 7.192367 33 H 3.149580 3.674719 4.083341 4.072501 3.594062 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335321 9.139584 10.509403 11.159081 10.518877 38 H 10.049199 10.624156 12.009252 12.842808 12.381003 39 H 8.133324 8.164094 9.446227 10.582440 10.566429 40 H 5.880808 6.106233 7.444954 8.456408 8.301182 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220763 47 H 4.003935 4.722986 5.634999 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028779 4.975148 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851144 8.754375 8.538580 5.212291 5.205246 37 H 9.142137 8.407009 9.278422 5.630311 6.814960 38 H 11.035571 9.153165 10.906534 7.019349 8.938886 39 H 9.428632 7.388980 9.489374 5.009760 8.078510 40 H 7.113389 6.462036 7.567449 2.739393 5.624324 41 H 3.368912 5.261430 4.239368 3.170839 4.520487 42 H 3.389608 7.958023 4.839466 6.929728 6.060682 43 H 2.135774 7.981642 4.095747 6.552525 4.572887 44 H 2.807000 5.154147 2.675763 3.642080 2.556320 45 H 4.104640 4.599776 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246573 2.638703 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062220 7.870181 5.725850 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305333 0.000000 38 H 4.707832 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801078 10.081913 7.314847 5.415106 42 H 11.087600 12.242202 13.914327 11.557588 9.474942 43 H 9.723910 11.167481 13.133764 11.531367 9.222990 44 H 6.023377 7.103508 9.054788 8.290108 6.096432 45 H 4.826329 5.526198 7.338654 6.660466 4.587219 46 H 5.802893 6.868012 8.444685 6.372261 4.036953 47 H 5.371054 6.958135 8.858601 7.544375 5.157898 48 H 6.700401 8.105628 9.917234 8.081472 5.697097 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891465 6.869913 5.981671 4.903240 4.822848 48 H 3.550729 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507713069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000033 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000024 0.000000611 0.000000295 2 9 0.000000330 0.000001084 0.000000709 3 9 -0.000000396 0.000000450 -0.000000104 4 8 -0.000000101 -0.000000044 -0.000000356 5 7 0.000000464 -0.000000026 0.000000245 6 7 0.000000965 -0.000000636 0.000000426 7 7 0.000000759 -0.000000576 0.000000413 8 7 -0.000000283 0.000000022 -0.000000134 9 7 -0.000000525 -0.000002055 -0.000001234 10 6 0.000000915 -0.000000784 0.000000271 11 6 0.000001001 0.000000041 0.000000605 12 6 0.000000547 -0.000000042 0.000000279 13 6 0.000000156 0.000000543 0.000000172 14 6 -0.000000117 0.000000511 0.000000175 15 6 -0.000000582 0.000000862 -0.000000004 16 6 -0.000000111 0.000000485 0.000000017 17 6 -0.000000022 0.000000303 -0.000000036 18 6 -0.000000116 -0.000000199 0.000000129 19 6 -0.000000192 -0.000001877 -0.000000813 20 6 -0.000000208 -0.000000502 -0.000000323 21 6 -0.000000047 -0.000000662 -0.000000542 22 6 -0.000000090 -0.000001103 -0.000000617 23 6 -0.000000484 -0.000001271 -0.000000753 24 6 -0.000000564 -0.000001116 -0.000000908 25 6 -0.000000461 -0.000000785 -0.000000499 26 6 0.000000018 0.000000556 0.000000218 27 6 -0.000000132 0.000000378 0.000000000 28 6 -0.000000281 0.000000587 0.000000196 29 6 0.000000020 0.000000984 0.000000296 30 6 0.000000145 0.000001120 0.000000548 31 6 0.000000072 0.000000944 0.000000507 32 1 0.000000965 -0.000001093 0.000000182 33 1 0.000000924 0.000000215 0.000000730 34 1 -0.000000231 -0.000000197 0.000000076 35 1 -0.000000045 0.000000999 0.000000331 36 1 0.000000037 0.000000163 0.000000107 37 1 0.000000083 -0.000000494 -0.000000150 38 1 -0.000000001 -0.000001243 -0.000000512 39 1 -0.000000600 -0.000001379 -0.000000931 40 1 -0.000000513 -0.000000639 -0.000000616 41 1 -0.000000326 0.000000140 -0.000000155 42 1 -0.000000090 0.000001114 0.000000413 43 1 0.000000209 0.000001435 0.000000750 44 1 0.000000592 0.000000500 0.000000513 45 1 0.000000477 0.000000058 0.000000439 46 1 -0.000000751 0.000000575 -0.000000276 47 1 -0.000000760 0.000001018 -0.000000074 48 1 -0.000000627 0.000001024 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000060 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 22 94 DE= 6.05D-11 DEPred=-2.11D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00319 0.00434 0.00499 Eigenvalues --- 0.00807 0.00969 0.01154 0.01474 0.01641 Eigenvalues --- 0.01810 0.01927 0.02051 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02297 0.02342 0.02422 Eigenvalues --- 0.02497 0.02546 0.03283 0.04700 0.04713 Eigenvalues --- 0.04942 0.05156 0.05523 0.05574 0.05598 Eigenvalues --- 0.05870 0.06092 0.06767 0.06943 0.07454 Eigenvalues --- 0.07803 0.08583 0.08651 0.09831 0.12823 Eigenvalues --- 0.15369 0.15647 0.15720 0.15927 0.15972 Eigenvalues --- 0.15997 0.16001 0.16003 0.16009 0.16024 Eigenvalues --- 0.16041 0.16129 0.16352 0.16817 0.18484 Eigenvalues --- 0.19056 0.19373 0.21066 0.22050 0.22206 Eigenvalues --- 0.22391 0.23112 0.23259 0.23462 0.23907 Eigenvalues --- 0.24100 0.24564 0.24752 0.25013 0.25072 Eigenvalues --- 0.25103 0.25347 0.25823 0.26376 0.26760 Eigenvalues --- 0.27891 0.29573 0.30083 0.31274 0.31781 Eigenvalues --- 0.33117 0.34118 0.34452 0.34508 0.34585 Eigenvalues --- 0.34720 0.34804 0.34853 0.35358 0.35421 Eigenvalues --- 0.35430 0.35484 0.35497 0.35529 0.35648 Eigenvalues --- 0.35857 0.35979 0.36100 0.37066 0.37395 Eigenvalues --- 0.40422 0.40606 0.41506 0.42462 0.42560 Eigenvalues --- 0.43022 0.44401 0.45515 0.46029 0.46752 Eigenvalues --- 0.46968 0.47030 0.47675 0.47968 0.48112 Eigenvalues --- 0.48463 0.49331 0.49421 0.51572 0.51908 Eigenvalues --- 0.52929 0.54337 0.54682 0.56706 0.59857 Eigenvalues --- 0.65962 0.68409 1.27297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.92312983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74363173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.222887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976951 6.695877 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969811 10 6 0 3.042727 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272132 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277410 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281610 10.386991 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327912 5.932765 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504869 0.054686 30 6 0 -0.781143 10.868674 0.796919 31 6 0 -0.894114 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070130 8.957616 37 1 0 -1.029332 6.766376 10.479666 38 1 0 0.623681 5.733479 11.974792 39 1 0 3.196908 4.968999 8.608384 40 1 0 1.518702 5.986843 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461078 10.822338 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 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6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235307 7.969158 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997356 24 C 6.292586 9.301220 9.891624 5.598238 7.133015 25 C 4.977817 7.982358 8.955256 4.460304 6.109932 26 C 5.261051 2.372395 3.624050 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911405 6.799191 4.784354 3.123217 33 H 6.770906 3.402643 5.061330 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844085 37 H 4.418990 8.735072 11.356054 6.572382 7.302781 38 H 6.765740 10.809866 12.668623 7.976311 8.807522 39 H 7.118184 9.739665 9.728024 5.785096 7.457362 40 H 4.922084 7.360943 7.943750 3.609397 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310781 6.150721 3.359431 2.072050 45 H 3.494617 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177454 47 H 3.462103 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357254 6.777161 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031015 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549680 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365124 8.535544 4.248331 3.508818 7.347701 25 C 5.532559 7.729288 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768884 28 C 5.472378 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100243 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083014 6.122874 3.320554 10.940878 6.138149 36 H 6.901061 8.926671 3.349461 7.712912 8.201051 37 H 6.922042 9.126739 4.072057 5.633705 8.127021 38 H 8.106178 10.337676 5.833587 3.491101 9.148714 39 H 6.621117 8.679556 4.888205 3.492273 7.483295 40 H 5.116865 7.208253 2.520878 5.645223 6.209211 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905526 7.110290 43 H 6.702889 6.075377 7.445078 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635319 6.960769 2.985407 9.629144 6.663783 47 H 6.634473 7.915125 3.468625 10.540268 7.739109 48 H 6.076569 6.932348 4.175691 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375948 8.958929 8.918266 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380384 6.405419 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369488 6.824743 6.587485 6.593316 6.867891 25 C 7.391719 5.626509 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082116 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668804 37 H 8.625927 6.561965 6.816669 6.309086 7.040210 38 H 10.099614 8.346820 8.550953 8.270921 8.856914 39 H 8.616852 7.279908 6.927669 7.069044 7.210606 40 H 6.838866 5.136540 4.613821 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783240 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769544 7.948972 7.063363 8.907679 7.160214 33 H 5.721092 7.615804 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779970 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001087 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430388 5.579094 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127894 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508243 9.367752 30 C 10.322948 11.429222 11.445691 10.350149 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873270 32 H 7.943717 8.392723 8.114953 7.343076 6.834484 33 H 9.099043 10.063890 10.120577 9.215972 8.157987 34 H 5.100225 5.994689 5.839510 4.721679 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380576 6.398146 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776744 6.540911 45 H 5.419368 6.517937 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192344 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049174 10.624132 12.009228 12.842783 12.380977 39 H 8.133353 8.164126 9.446258 10.582470 10.566458 40 H 5.880845 6.106272 7.444990 8.456442 8.301215 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930632 4.986985 4.051901 45 H 3.459988 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117555 4.765312 3.473883 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142101 8.406941 9.278342 5.630281 6.814946 38 H 11.035545 9.153116 10.906477 7.019328 8.938877 39 H 9.428660 7.389104 9.489456 5.009789 8.078518 40 H 7.113422 6.462161 7.567537 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025016 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314881 5.415148 42 H 11.087599 12.242169 13.914302 11.557618 9.474975 43 H 9.723907 11.167445 13.133737 11.531394 9.223020 44 H 6.023360 7.103439 9.054738 8.290148 6.096482 45 H 4.826319 5.526127 7.338603 6.660508 4.587278 46 H 5.802897 6.868023 8.444693 6.372238 4.036922 47 H 5.371064 6.958164 8.858623 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891466 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506755919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000035 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3099 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2430 610. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 0.000000607 0.000000412 2 9 0.000000395 0.000001069 0.000000712 3 9 -0.000000368 0.000000415 -0.000000091 4 8 -0.000000030 -0.000000152 -0.000000110 5 7 0.000000455 -0.000000248 0.000000673 6 7 0.000000790 -0.000000596 0.000000166 7 7 0.000001149 -0.000000534 0.000000576 8 7 -0.000000011 0.000000006 -0.000000206 9 7 -0.000000483 -0.000002088 -0.000001203 10 6 0.000000841 -0.000000586 0.000000188 11 6 0.000000941 -0.000000149 0.000000449 12 6 0.000000592 0.000000203 0.000000253 13 6 0.000000084 0.000000343 0.000000308 14 6 -0.000000130 0.000000571 0.000000158 15 6 -0.000000699 0.000000889 -0.000000024 16 6 -0.000000422 0.000000426 0.000000100 17 6 -0.000000176 0.000000295 -0.000000026 18 6 -0.000000200 -0.000000074 -0.000000075 19 6 -0.000000371 -0.000001737 -0.000000953 20 6 -0.000000167 -0.000000489 -0.000000460 21 6 -0.000000104 -0.000000745 -0.000000260 22 6 -0.000000208 -0.000001075 -0.000000547 23 6 -0.000000243 -0.000001408 -0.000000732 24 6 -0.000000490 -0.000001132 -0.000000808 25 6 -0.000000348 -0.000000712 -0.000000613 26 6 -0.000000041 0.000000585 0.000000163 27 6 -0.000000120 0.000000349 0.000000041 28 6 -0.000000282 0.000000677 0.000000021 29 6 0.000000004 0.000000949 0.000000349 30 6 0.000000128 0.000001106 0.000000644 31 6 0.000000005 0.000000975 0.000000409 32 1 0.000000941 -0.000001117 0.000000193 33 1 0.000000873 0.000000288 0.000000647 34 1 -0.000000179 -0.000000061 -0.000000129 35 1 -0.000000000 0.000001025 0.000000344 36 1 -0.000000041 0.000000204 0.000000058 37 1 0.000000093 -0.000000570 -0.000000145 38 1 -0.000000051 -0.000001255 -0.000000520 39 1 -0.000000594 -0.000001343 -0.000000973 40 1 -0.000000472 -0.000000649 -0.000000562 41 1 -0.000000327 0.000000118 -0.000000115 42 1 -0.000000092 0.000001120 0.000000406 43 1 0.000000232 0.000001428 0.000000745 44 1 0.000000560 0.000000472 0.000000610 45 1 0.000000462 0.000000022 0.000000312 46 1 -0.000000706 0.000000557 -0.000000260 47 1 -0.000000716 0.000001030 -0.000000084 48 1 -0.000000632 0.000000990 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000618 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 0.000000045 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 22 95 DE= -3.64D-12 DEPred=-2.22D-11 R= 1.64D-01 Trust test= 1.64D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00318 0.00415 0.00548 Eigenvalues --- 0.00799 0.00963 0.01156 0.01474 0.01641 Eigenvalues --- 0.01810 0.01927 0.02049 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02298 0.02343 0.02421 Eigenvalues --- 0.02497 0.02541 0.03284 0.04699 0.04713 Eigenvalues --- 0.04907 0.05178 0.05521 0.05574 0.05593 Eigenvalues --- 0.05866 0.06094 0.06767 0.06951 0.07460 Eigenvalues --- 0.07756 0.08578 0.08651 0.09830 0.12830 Eigenvalues --- 0.15392 0.15622 0.15747 0.15931 0.15975 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16023 Eigenvalues --- 0.16042 0.16134 0.16402 0.16812 0.18502 Eigenvalues --- 0.19046 0.19382 0.21126 0.22032 0.22104 Eigenvalues --- 0.22349 0.23114 0.23246 0.23430 0.23912 Eigenvalues --- 0.24101 0.24557 0.24757 0.25012 0.25061 Eigenvalues --- 0.25114 0.25356 0.25827 0.26304 0.26775 Eigenvalues --- 0.27900 0.29578 0.30093 0.31314 0.31771 Eigenvalues --- 0.33081 0.34201 0.34454 0.34509 0.34596 Eigenvalues --- 0.34725 0.34807 0.34845 0.35359 0.35422 Eigenvalues --- 0.35429 0.35487 0.35497 0.35537 0.35629 Eigenvalues --- 0.35865 0.35977 0.36116 0.37074 0.37401 Eigenvalues --- 0.40370 0.40625 0.41506 0.42453 0.42507 Eigenvalues --- 0.43021 0.44390 0.45514 0.45963 0.46729 Eigenvalues --- 0.46967 0.47031 0.47683 0.47991 0.48134 Eigenvalues --- 0.48460 0.49254 0.49472 0.51586 0.51871 Eigenvalues --- 0.52858 0.54313 0.54619 0.56705 0.59898 Eigenvalues --- 0.66166 0.68394 1.27290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.65966049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76988814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 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-0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.682012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358645 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932242 5.938797 7 7 0 2.689385 12.625396 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211904 11.969811 10 6 0 3.042735 11.808907 5.576661 11 6 0 1.465911 12.211267 4.272126 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193705 4.184744 14 6 0 -1.353015 8.343197 4.379386 15 6 0 -1.366644 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864779 7.031655 7.769283 19 6 0 2.980463 4.691934 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115467 6.359768 10.059214 22 6 0 0.815417 5.786043 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268617 5.359712 9.011274 25 6 0 1.327929 5.932803 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868672 0.796918 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864031 6.076400 33 1 0 0.809929 12.608162 3.509846 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733969 7.070127 8.957615 37 1 0 -1.029362 6.766313 10.479660 38 1 0 0.623655 5.733423 11.974784 39 1 0 3.196939 4.969069 8.608392 40 1 0 1.518731 5.986906 7.104749 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481687 0.370864 44 1 0 -0.941760 11.084266 4.839886 45 1 0 -0.250786 10.109819 6.149147 46 1 0 -0.486061 6.498853 3.638391 47 1 0 -2.261376 6.517986 3.635957 48 1 0 -1.366078 7.427762 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917006 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441711 3.878012 5.595186 2.844823 0.000000 6 N 5.932557 5.178544 6.183407 3.081120 1.348558 7 N 7.627055 5.317505 5.639353 4.497255 2.190283 8 N 2.553689 5.261006 7.401287 2.756797 4.375932 9 N 9.342717 12.683195 13.134187 9.003075 10.162460 10 C 7.212738 5.836311 6.158343 4.061084 2.081102 11 C 6.590348 4.010535 5.247911 3.810303 1.344467 12 C 4.083899 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805990 5.594901 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262861 17 C 1.713002 6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743876 6.049293 21 C 4.695144 8.722186 10.823925 6.068082 7.047845 22 C 6.069150 9.946569 11.619025 6.954026 7.956448 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891613 5.598224 7.132982 25 C 4.977819 7.982347 8.955244 4.460288 6.109897 26 C 5.261053 2.372395 3.624050 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799208 4.784351 3.123217 33 H 6.770920 3.402654 5.061311 4.301720 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242178 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447638 7.245061 10.599162 6.036193 6.844089 37 H 4.418988 8.735094 11.356072 6.572401 7.302822 38 H 6.765738 10.809881 12.668636 7.976324 8.807549 39 H 7.118187 9.739647 9.728003 5.785073 7.457310 40 H 4.922088 7.360923 7.943727 3.609365 5.608126 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364791 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204252 4.648603 5.471175 2.622919 5.177452 47 H 3.462095 4.386234 6.569878 3.940320 5.954645 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177849 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470369 13 C 3.293314 4.409498 2.965170 10.001244 4.286447 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983159 17 C 6.031011 8.037042 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549687 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549695 8.800998 3.730703 4.829858 7.730500 22 C 7.272759 9.523528 4.875032 3.508366 8.346551 23 C 7.192200 9.404035 5.085670 2.591194 8.173173 24 C 6.365081 8.535494 4.248330 3.508818 7.347649 25 C 5.532516 7.729241 2.867769 4.830918 6.648168 26 C 4.016765 4.363157 4.421262 11.334530 4.646430 27 C 4.388670 4.473572 5.177135 11.499834 4.768892 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164085 5.500207 7.201683 13.904156 6.285850 30 C 5.905943 5.406418 6.683359 13.777530 6.192904 31 C 4.901073 4.857247 5.358595 12.559021 5.422571 32 H 2.100242 2.150325 6.358950 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040970 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926675 3.349461 7.712916 8.201048 37 H 6.922080 9.126783 4.072063 5.633705 8.127061 38 H 8.106202 10.337704 5.833591 3.491102 9.148739 39 H 6.621054 8.679481 4.888202 3.492274 7.483218 40 H 5.116795 7.208179 2.520872 5.645223 6.209133 41 H 4.180586 4.546507 4.919688 10.691036 4.575849 42 H 7.111258 6.225439 8.275001 14.905523 7.110305 43 H 6.702899 6.075390 7.445078 14.691178 6.961558 44 H 3.259874 3.955164 4.079745 10.964753 4.116326 45 H 2.521518 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634472 7.915122 3.468626 10.540273 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207149 4.782713 4.811489 3.912241 4.669195 18 C 6.670127 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958927 8.918264 8.913417 9.256382 20 C 7.387261 5.359611 5.275727 4.929672 5.473853 21 C 8.380404 6.405440 6.522594 6.142146 6.763097 22 C 9.260065 7.483857 7.588126 7.339697 7.878681 23 C 9.258145 7.670878 7.619603 7.537171 7.927589 24 C 8.369448 6.824724 6.587473 6.593314 6.867900 25 C 7.391681 5.626488 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399743 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625972 6.562004 6.816691 6.309093 7.040205 38 H 10.099643 8.346847 8.550968 8.270926 8.856911 39 H 8.616791 7.279877 6.927649 7.069039 7.210619 40 H 6.838802 5.136501 4.613795 4.607238 4.787301 41 H 4.020800 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732748 4.175979 46 H 6.069884 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528002 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907648 7.160196 33 H 5.721095 7.615814 7.214214 11.288826 8.079673 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779969 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376303 5.132757 5.001095 9.872149 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182293 8.565370 5.077944 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703659 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702064 27 C 8.692680 9.599134 9.350888 8.127882 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844928 11.698455 10.508231 9.367741 30 C 10.322959 11.429230 11.445690 10.350138 9.120500 31 C 8.969678 10.099881 10.177891 9.134792 7.873258 32 H 7.943729 8.392728 8.114925 7.343016 6.834427 33 H 9.099066 10.063906 10.120567 9.215938 8.157953 34 H 5.100234 5.994696 5.839509 4.721667 3.527323 35 H 6.800816 8.069980 8.397361 7.540806 6.166299 36 H 2.928256 4.248903 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380563 6.398132 42 H 11.915973 12.911137 12.735729 11.524918 10.406440 43 H 11.054732 12.213205 12.312600 11.262878 10.000596 44 H 7.088373 8.245457 8.554781 7.776729 6.540895 45 H 5.419392 6.517957 6.812136 6.091196 4.901676 46 H 6.433012 7.420054 7.299396 6.144409 4.914539 47 H 6.774082 7.930514 8.086626 7.124357 5.812861 48 H 7.825883 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415535 7.178358 7.192359 33 H 3.149589 3.674732 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335307 9.139571 10.509390 11.159068 10.518862 38 H 10.049188 10.624146 12.009242 12.842797 12.380992 39 H 8.133333 8.164105 9.446238 10.582450 10.566438 40 H 5.880821 6.106247 7.444967 8.456421 8.301194 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732263 5.437746 5.220764 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923650 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851142 8.754378 8.538573 5.212290 5.205247 37 H 9.142122 8.406979 9.278389 5.630298 6.814955 38 H 11.035559 9.153139 10.906507 7.019339 8.938882 39 H 9.428641 7.389017 9.489401 5.009769 8.078513 40 H 7.113401 6.462077 7.567480 2.739410 5.624328 41 H 3.368912 5.261421 4.239382 3.170841 4.520488 42 H 3.389608 7.958012 4.839476 6.929729 6.060680 43 H 2.135774 7.981636 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675758 3.642079 2.556318 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406776 6.246581 2.638702 3.062198 47 H 4.424134 8.587780 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305344 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314859 5.415122 42 H 11.087599 12.242189 13.914316 11.557598 9.474954 43 H 9.723909 11.167466 13.133752 11.531376 9.223001 44 H 6.023373 7.103481 9.054768 8.290121 6.096450 45 H 4.826325 5.526170 7.338633 6.660481 4.587241 46 H 5.802895 6.868018 8.444690 6.372255 4.036944 47 H 5.371057 6.958146 8.858611 7.544366 5.157885 48 H 6.700403 8.105631 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392854 6.056011 4.762065 4.404353 47 H 4.891466 6.869914 5.981671 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508707767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2035 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2248 199. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000037 0.000000676 0.000000242 2 9 0.000000311 0.000001113 0.000000680 3 9 -0.000000394 0.000000441 -0.000000082 4 8 -0.000000155 -0.000000002 -0.000000173 5 7 0.000000705 -0.000000010 0.000000257 6 7 0.000000793 -0.000000628 0.000000348 7 7 0.000000814 -0.000000489 0.000000383 8 7 -0.000000224 0.000000013 -0.000000050 9 7 -0.000000438 -0.000002107 -0.000001148 10 6 0.000000910 -0.000000833 0.000000337 11 6 0.000000885 -0.000000021 0.000000547 12 6 0.000000482 0.000000097 0.000000375 13 6 0.000000069 0.000000397 0.000000143 14 6 -0.000000149 0.000000609 0.000000160 15 6 -0.000000586 0.000000823 -0.000000054 16 6 -0.000000143 0.000000465 0.000000048 17 6 0.000000020 0.000000224 0.000000018 18 6 -0.000000113 -0.000000137 -0.000000042 19 6 -0.000000373 -0.000001772 -0.000000975 20 6 -0.000000229 -0.000000504 -0.000000347 21 6 -0.000000040 -0.000000688 -0.000000418 22 6 -0.000000098 -0.000001109 -0.000000569 23 6 -0.000000397 -0.000001306 -0.000000774 24 6 -0.000000498 -0.000001159 -0.000000811 25 6 -0.000000427 -0.000000783 -0.000000526 26 6 0.000000026 0.000000553 0.000000230 27 6 -0.000000178 0.000000401 0.000000027 28 6 -0.000000222 0.000000583 0.000000150 29 6 -0.000000045 0.000000975 0.000000342 30 6 0.000000121 0.000001142 0.000000531 31 6 0.000000153 0.000000925 0.000000494 32 1 0.000001000 -0.000001099 0.000000206 33 1 0.000000927 0.000000196 0.000000734 34 1 -0.000000185 -0.000000161 -0.000000096 35 1 -0.000000028 0.000000934 0.000000359 36 1 0.000000005 0.000000189 0.000000101 37 1 0.000000076 -0.000000509 -0.000000160 38 1 -0.000000018 -0.000001241 -0.000000537 39 1 -0.000000620 -0.000001355 -0.000000948 40 1 -0.000000511 -0.000000624 -0.000000604 41 1 -0.000000307 0.000000117 -0.000000161 42 1 -0.000000094 0.000001122 0.000000401 43 1 0.000000226 0.000001432 0.000000745 44 1 0.000000625 0.000000464 0.000000578 45 1 0.000000504 0.000000047 0.000000386 46 1 -0.000000758 0.000000556 -0.000000275 47 1 -0.000000753 0.000001027 -0.000000071 48 1 -0.000000634 0.000001015 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000032 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 22 96 DE= -2.68D-11 DEPred=-8.68D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00318 0.00426 0.00498 Eigenvalues --- 0.00807 0.00969 0.01159 0.01471 0.01640 Eigenvalues --- 0.01810 0.01927 0.02050 0.02080 0.02091 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02297 0.02340 0.02422 Eigenvalues --- 0.02497 0.02545 0.03286 0.04700 0.04713 Eigenvalues --- 0.04935 0.05165 0.05522 0.05575 0.05597 Eigenvalues --- 0.05886 0.06096 0.06768 0.06952 0.07454 Eigenvalues --- 0.07829 0.08583 0.08650 0.09837 0.12830 Eigenvalues --- 0.15401 0.15638 0.15733 0.15929 0.15973 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16023 Eigenvalues --- 0.16041 0.16134 0.16373 0.16822 0.18556 Eigenvalues --- 0.19060 0.19375 0.21067 0.22052 0.22188 Eigenvalues --- 0.22380 0.23115 0.23267 0.23459 0.23902 Eigenvalues --- 0.24102 0.24560 0.24756 0.25012 0.25074 Eigenvalues --- 0.25107 0.25347 0.25823 0.26376 0.26766 Eigenvalues --- 0.27896 0.29576 0.30081 0.31309 0.31782 Eigenvalues --- 0.33126 0.34169 0.34454 0.34509 0.34593 Eigenvalues --- 0.34729 0.34811 0.34850 0.35358 0.35421 Eigenvalues --- 0.35430 0.35486 0.35498 0.35531 0.35651 Eigenvalues --- 0.35886 0.35980 0.36102 0.37066 0.37442 Eigenvalues --- 0.40414 0.40613 0.41497 0.42462 0.42522 Eigenvalues --- 0.43026 0.44407 0.45515 0.46036 0.46756 Eigenvalues --- 0.46970 0.47059 0.47680 0.48002 0.48118 Eigenvalues --- 0.48459 0.49352 0.49479 0.51564 0.51906 Eigenvalues --- 0.52913 0.54325 0.54684 0.56699 0.59882 Eigenvalues --- 0.66160 0.68398 1.27286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.86146004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75555128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57804 0.00000 0.00000 0.00001 0.00001 2.57805 D16 0.53800 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54225 0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60330 0.00000 0.00000 0.00001 0.00001 -0.60328 D19 -2.64333 0.00000 0.00000 0.00001 0.00001 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00001 0.00001 0.92864 D31 3.04467 0.00000 0.00000 0.00001 0.00001 3.04468 D32 -1.12491 0.00000 0.00000 0.00001 0.00001 -1.12490 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05679 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13812 0.00000 0.00000 0.00001 0.00001 -1.13811 D37 0.97792 -0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00001 0.00001 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 -0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36329 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00001 -0.00001 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86643 D69 -0.01274 0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10478 -0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87566 -0.00000 0.00000 -0.00003 -0.00003 2.87563 D74 -0.26696 -0.00000 0.00000 -0.00003 -0.00003 -0.26699 D75 -0.28148 -0.00000 0.00000 -0.00003 -0.00003 -0.28152 D76 2.85908 -0.00000 0.00000 -0.00003 -0.00003 2.85905 D77 3.13090 0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.588761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815511 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480684 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689362 12.625418 4.551742 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211888 11.969810 10 6 0 3.042726 11.808923 5.576654 11 6 0 1.465890 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050792 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359668 9.011268 25 6 0 1.327911 5.932763 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718923 0.666419 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864051 6.076386 33 1 0 0.809900 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029330 6.766380 10.479667 38 1 0 0.623683 5.733482 11.974792 39 1 0 3.196906 4.968995 8.608383 40 1 0 1.518700 5.986839 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109814 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261365 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441705 3.878007 5.595183 2.844826 0.000000 6 N 5.932557 5.178540 6.183392 3.081118 1.348558 7 N 7.627047 5.317495 5.639355 4.497266 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162474 10 C 7.212736 5.836304 6.158332 4.061088 2.081102 11 C 6.590337 4.010526 5.247920 3.810315 1.344467 12 C 4.083891 3.009822 5.825651 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712528 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722175 10.823916 6.068070 7.047824 22 C 6.069151 9.946560 11.619017 6.954016 7.956433 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133017 25 C 4.977817 7.982358 8.955256 4.460304 6.109933 26 C 5.261050 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000490 6.911404 6.799191 4.784354 3.123217 33 H 6.770904 3.402644 5.061333 4.301734 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844083 37 H 4.418990 8.735071 11.356053 6.572380 7.302778 38 H 6.765740 10.809866 12.668622 7.976309 8.807520 39 H 7.118184 9.739666 9.728024 5.785096 7.457364 40 H 4.922084 7.360944 7.943750 3.609398 5.608187 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146268 2.310781 6.150720 3.359431 2.072049 45 H 3.494614 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462105 4.386236 6.569879 3.940318 5.954645 48 H 4.608888 3.467647 4.877597 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409502 2.965170 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549694 19 C 8.245466 10.393332 6.482126 1.162500 9.107810 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549678 8.800978 3.730699 4.829858 7.730484 22 C 7.272748 9.523516 4.875029 3.508366 8.346541 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365125 8.535546 4.248331 3.508818 7.347703 25 C 5.532561 7.729290 2.867772 4.830918 6.648220 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406408 6.683360 13.777533 6.192891 31 C 4.901065 4.857240 5.358595 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040984 1.904535 8.155329 4.397427 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901059 8.926669 3.349461 7.712913 8.201049 37 H 6.922039 9.126735 4.072057 5.633705 8.127018 38 H 8.106176 10.337674 5.833587 3.491101 9.148712 39 H 6.621121 8.679560 4.888205 3.492273 7.483299 40 H 5.116868 7.208257 2.520878 5.645223 6.209215 41 H 4.180575 4.546516 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702889 6.075378 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960769 2.985407 9.629142 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782705 4.811487 3.912241 4.669199 18 C 6.670128 4.379779 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256376 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380382 6.405418 6.522581 6.142142 6.763100 22 C 9.260050 7.483839 7.588116 7.339694 7.878682 23 C 9.258159 7.670880 7.619603 7.537170 7.927584 24 C 8.369490 6.824744 6.587485 6.593315 6.867890 25 C 7.391721 5.626510 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420310 4.633900 31 C 3.659671 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125513 5.740500 5.870767 4.948528 5.668804 37 H 8.625924 6.561963 6.816668 6.309085 7.040211 38 H 10.099612 8.346819 8.550952 8.270921 8.856914 39 H 8.616856 7.279910 6.927670 7.069043 7.210605 40 H 6.838869 5.136542 4.613822 4.607242 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479463 7.760305 32 H 6.769544 7.948970 7.063362 8.907680 7.160213 33 H 5.721093 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866040 44 H 3.376297 5.132744 5.001086 9.872149 6.121533 45 H 2.554506 3.921223 3.532263 8.118611 4.475735 46 H 2.763838 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911984 6.702077 27 C 8.692669 9.599125 9.350889 8.127895 7.044134 28 C 10.075423 10.981998 10.709318 9.464472 8.405339 29 C 10.838693 11.844919 11.698456 10.508243 9.367752 30 C 10.322948 11.429221 11.445691 10.350149 9.120511 31 C 8.969666 10.099872 10.177891 9.134803 7.873270 32 H 7.943715 8.392722 8.114954 7.343078 6.834486 33 H 9.099042 10.063889 10.120577 9.215974 8.157988 34 H 5.100224 5.994688 5.839510 4.721679 3.527338 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655638 7.380576 6.398146 42 H 11.915962 12.911128 12.735729 11.524929 10.406452 43 H 11.054720 12.213196 12.312601 11.262888 10.000607 44 H 7.088347 8.245437 8.554779 7.776745 6.540912 45 H 5.419367 6.517937 6.812134 6.091214 4.901697 46 H 6.433013 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815997 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178341 7.192344 33 H 3.149599 3.674750 4.083373 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049173 10.624131 12.009227 12.842782 12.380976 39 H 8.133354 8.164126 9.446259 10.582471 10.566458 40 H 5.880846 6.106273 7.444991 8.456443 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956012 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754382 8.538558 5.212288 5.205248 37 H 9.142100 8.406937 9.278339 5.630280 6.814946 38 H 11.035544 9.153113 10.906475 7.019327 8.938877 39 H 9.428660 7.389109 9.489460 5.009789 8.078518 40 H 7.113423 6.462165 7.567541 2.739443 5.624334 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095746 6.552526 4.572885 44 H 2.807001 5.154147 2.675751 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587782 6.821958 3.869894 2.512084 48 H 3.062223 7.870172 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314882 5.415149 42 H 11.087599 12.242168 13.914301 11.557618 9.474975 43 H 9.723906 11.167444 13.133737 11.531395 9.223021 44 H 6.023359 7.103438 9.054737 8.290150 6.096484 45 H 4.826317 5.526126 7.338602 6.660511 4.587281 46 H 5.802898 6.868023 8.444693 6.372237 4.036920 47 H 5.371065 6.958164 8.858623 7.544345 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986988 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550728 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506988697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1279 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000135 0.000000618 0.000000357 2 9 0.000000387 0.000001077 0.000000695 3 9 -0.000000366 0.000000415 -0.000000091 4 8 -0.000000061 -0.000000111 -0.000000100 5 7 0.000000540 -0.000000173 0.000000575 6 7 0.000000750 -0.000000569 0.000000170 7 7 0.000001093 -0.000000464 0.000000471 8 7 -0.000000036 0.000000012 -0.000000164 9 7 -0.000000408 -0.000002130 -0.000001132 10 6 0.000000856 -0.000000699 0.000000287 11 6 0.000000906 -0.000000188 0.000000495 12 6 0.000000564 0.000000194 0.000000294 13 6 0.000000075 0.000000350 0.000000267 14 6 -0.000000136 0.000000594 0.000000152 15 6 -0.000000672 0.000000869 -0.000000039 16 6 -0.000000407 0.000000449 0.000000083 17 6 -0.000000128 0.000000269 -0.000000011 18 6 -0.000000191 -0.000000083 -0.000000078 19 6 -0.000000632 -0.000001586 -0.000001192 20 6 -0.000000190 -0.000000488 -0.000000460 21 6 -0.000000072 -0.000000760 -0.000000223 22 6 -0.000000049 -0.000001153 -0.000000590 23 6 -0.000000190 -0.000001433 -0.000000676 24 6 -0.000000493 -0.000001151 -0.000000636 25 6 -0.000000313 -0.000000745 -0.000000583 26 6 -0.000000020 0.000000569 0.000000179 27 6 -0.000000146 0.000000363 0.000000048 28 6 -0.000000264 0.000000655 0.000000050 29 6 -0.000000011 0.000000952 0.000000345 30 6 0.000000115 0.000001120 0.000000621 31 6 0.000000034 0.000000966 0.000000441 32 1 0.000000964 -0.000001105 0.000000193 33 1 0.000000896 0.000000264 0.000000670 34 1 -0.000000168 -0.000000082 -0.000000142 35 1 -0.000000005 0.000000999 0.000000352 36 1 -0.000000040 0.000000204 0.000000070 37 1 0.000000064 -0.000000568 -0.000000155 38 1 -0.000000070 -0.000001257 -0.000000561 39 1 -0.000000622 -0.000001307 -0.000000978 40 1 -0.000000477 -0.000000621 -0.000000583 41 1 -0.000000320 0.000000115 -0.000000128 42 1 -0.000000093 0.000001122 0.000000401 43 1 0.000000234 0.000001430 0.000000743 44 1 0.000000578 0.000000466 0.000000618 45 1 0.000000473 0.000000025 0.000000315 46 1 -0.000000720 0.000000555 -0.000000264 47 1 -0.000000726 0.000001028 -0.000000080 48 1 -0.000000635 0.000000994 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000049 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 22 97 DE= 1.82D-11 DEPred=-8.59D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00287 0.00323 0.00413 0.00581 Eigenvalues --- 0.00797 0.00959 0.01148 0.01476 0.01642 Eigenvalues --- 0.01810 0.01927 0.02048 0.02080 0.02089 Eigenvalues --- 0.02139 0.02153 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02298 0.02346 0.02420 Eigenvalues --- 0.02497 0.02541 0.03284 0.04700 0.04713 Eigenvalues --- 0.04896 0.05177 0.05521 0.05574 0.05593 Eigenvalues --- 0.05853 0.06097 0.06768 0.06949 0.07465 Eigenvalues --- 0.07722 0.08575 0.08648 0.09825 0.12832 Eigenvalues --- 0.15404 0.15584 0.15740 0.15931 0.15976 Eigenvalues --- 0.15995 0.16001 0.16003 0.16008 0.16026 Eigenvalues --- 0.16038 0.16135 0.16417 0.16816 0.18436 Eigenvalues --- 0.19048 0.19395 0.21210 0.21986 0.22084 Eigenvalues --- 0.22336 0.23115 0.23243 0.23430 0.23909 Eigenvalues --- 0.24102 0.24556 0.24756 0.25014 0.25062 Eigenvalues --- 0.25108 0.25351 0.25827 0.26293 0.26781 Eigenvalues --- 0.27905 0.29585 0.30080 0.31331 0.31774 Eigenvalues --- 0.33096 0.34197 0.34454 0.34508 0.34595 Eigenvalues --- 0.34722 0.34808 0.34846 0.35357 0.35418 Eigenvalues --- 0.35422 0.35483 0.35500 0.35531 0.35637 Eigenvalues --- 0.35868 0.35976 0.36116 0.37070 0.37451 Eigenvalues --- 0.40355 0.40629 0.41494 0.42368 0.42470 Eigenvalues --- 0.43025 0.44377 0.45504 0.46027 0.46753 Eigenvalues --- 0.46971 0.47055 0.47686 0.47994 0.48119 Eigenvalues --- 0.48461 0.49282 0.49478 0.51509 0.51852 Eigenvalues --- 0.52876 0.54300 0.54648 0.56690 0.59886 Eigenvalues --- 0.66319 0.68374 1.27218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.58784731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72575330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.852425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976954 6.695881 2 9 0 -1.993769 10.815519 2.800094 3 9 0 2.387999 9.358638 -0.035179 4 8 0 1.080970 8.426201 4.480682 5 7 0 1.111593 11.204812 5.090105 6 7 0 2.123541 10.932246 5.938797 7 7 0 2.689389 12.625393 4.551733 8 7 0 -0.489882 7.380831 6.490548 9 7 0 3.765746 4.211901 11.969811 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465916 12.211264 4.272119 12 6 0 -0.110280 10.434046 5.116551 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476256 7.894448 5.808795 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031656 7.769285 19 6 0 2.980462 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115475 6.359751 10.059213 22 6 0 0.815409 5.786026 10.908552 23 6 0 2.015124 5.281616 10.386992 24 6 0 2.268624 5.359726 9.011277 25 6 0 1.327936 5.932818 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185949 9.288716 1.978975 28 6 0 1.300795 9.718913 0.666414 29 6 0 0.337342 10.504861 0.054681 30 6 0 -0.781147 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864034 6.076399 33 1 0 0.809936 12.608156 3.509836 34 1 0 0.896687 7.978657 5.329823 35 1 0 -2.211443 8.977895 4.142849 36 1 0 -2.733969 7.070131 8.957617 37 1 0 -1.029376 6.766283 10.479658 38 1 0 0.623641 5.733392 11.974781 39 1 0 3.196952 4.969096 8.608396 40 1 0 1.518745 5.986933 7.104754 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461070 10.822328 -0.974533 43 1 0 -1.567676 11.481687 0.370863 44 1 0 -0.941759 11.084268 4.839886 45 1 0 -0.250782 10.109822 6.149147 46 1 0 -0.486063 6.498854 3.638394 47 1 0 -2.261379 6.517988 3.635961 48 1 0 -1.366081 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441712 3.878012 5.595187 2.844822 0.000000 6 N 5.932557 5.178544 6.183412 3.081122 1.348558 7 N 7.627056 5.317505 5.639352 4.497252 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375933 9 N 9.342717 12.683197 13.134187 9.003077 10.162464 10 C 7.212739 5.836311 6.158347 4.061084 2.081102 11 C 6.590350 4.010534 5.247907 3.810299 1.344467 12 C 4.083900 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519322 4.972457 5.920386 18 C 2.540604 6.347053 8.769554 4.067628 5.338471 19 C 8.183046 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630077 9.466301 4.743877 6.049297 21 C 4.695143 8.722194 10.823930 6.068088 7.047861 22 C 6.069150 9.946576 11.619030 6.954032 7.956462 23 C 6.759138 10.210598 11.197446 6.756149 7.997351 24 C 6.292589 9.301207 9.891609 5.598221 7.132975 25 C 4.977820 7.982344 8.955240 4.460284 6.109889 26 C 5.261053 2.372395 3.624049 2.357579 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799214 4.784353 3.123217 33 H 6.770922 3.402652 5.061303 4.301714 2.134859 34 H 4.095729 4.775149 5.736864 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036193 6.844091 37 H 4.418988 8.735106 11.356081 6.572412 7.302847 38 H 6.765738 10.809890 12.668643 7.976333 8.807570 39 H 7.118188 9.739642 9.727995 5.785065 7.457295 40 H 4.922090 7.360916 7.943717 3.609353 5.608105 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433820 44 H 4.146283 2.310780 6.150720 3.359431 2.072051 45 H 3.494622 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471174 2.622920 5.177452 47 H 3.462094 4.386235 6.569877 3.940320 5.954645 48 H 4.608882 3.467644 4.877596 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177854 11.268242 7.627242 0.000000 10 C 1.320834 1.357194 5.737810 9.955383 0.000000 11 C 2.201402 1.321580 5.663890 11.337261 2.085684 12 C 2.431923 3.599885 3.369583 10.035230 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286447 14 C 4.606665 5.891343 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031012 8.037045 2.305437 7.755987 7.346728 18 C 5.243600 7.367133 1.377548 6.858368 6.549689 19 C 8.245453 10.393310 6.482126 1.162500 9.107788 20 C 5.632265 7.869114 2.461146 5.389699 6.856534 21 C 6.549712 8.801015 3.730705 4.829857 7.730518 22 C 7.272775 9.523544 4.875033 3.508365 8.346567 23 C 7.192205 9.404039 5.085670 2.591193 8.173178 24 C 6.365073 8.535484 4.248329 3.508817 7.347639 25 C 5.532506 7.729229 2.867768 4.830918 6.648157 26 C 4.016768 4.363155 4.421263 11.334532 4.646432 27 C 4.388674 4.473570 5.177135 11.499835 4.768895 28 C 5.472396 5.046932 6.526384 12.812882 5.613640 29 C 6.164088 5.500205 7.201683 13.904158 6.285852 30 C 5.905945 5.406416 6.683360 13.777532 6.192905 31 C 4.901075 4.857246 5.358596 12.559023 5.422571 32 H 2.100242 2.150325 6.358952 9.661401 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255719 5.040968 1.904535 8.155329 4.397418 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901059 8.926678 3.349461 7.712917 8.201050 37 H 6.922106 9.126812 4.072067 5.633704 8.127089 38 H 8.106225 10.337729 5.833593 3.491101 9.148764 39 H 6.621037 8.679460 4.888200 3.492274 7.483198 40 H 5.116772 7.208153 2.520869 5.645222 6.209108 41 H 4.180591 4.546506 4.919687 10.691037 4.575852 42 H 7.111261 6.225437 8.275001 14.905525 7.110307 43 H 6.702899 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955165 4.079746 10.964755 4.116326 45 H 2.521515 4.186221 2.760636 9.208588 3.749921 46 H 5.635322 6.960759 2.985411 9.629151 6.663782 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932346 4.175694 11.318304 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207152 4.782715 4.811490 3.912241 4.669194 18 C 6.670130 4.379785 4.263670 3.667413 4.342862 19 C 10.375935 8.958930 8.918265 8.913417 9.256382 20 C 7.387265 5.359614 5.275729 4.929672 5.473852 21 C 8.380421 6.405452 6.522601 6.142148 6.763095 22 C 9.260080 7.483867 7.588132 7.339699 7.878679 23 C 9.258149 7.670882 7.619605 7.537172 7.927589 24 C 8.369440 6.824719 6.587470 6.593313 6.867902 25 C 7.391670 5.626482 5.332365 5.231771 5.558160 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725342 3.582787 2.532741 3.619712 3.661234 28 C 4.386364 4.722951 3.806979 4.766705 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092829 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627908 33 H 1.081161 2.855710 3.586411 4.860486 5.904843 34 H 4.399741 2.662405 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125526 5.740510 5.870770 4.948527 5.668799 37 H 8.625998 6.562023 6.816703 6.309097 7.040201 38 H 10.099665 8.346862 8.550977 8.270928 8.856908 39 H 8.616773 7.279866 6.927642 7.069037 7.210621 40 H 6.838779 5.136485 4.613784 4.607235 4.787306 41 H 4.020797 3.824282 2.724741 3.859921 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056874 43 H 4.995475 5.073767 4.697688 5.095533 5.347041 44 H 2.718340 1.091187 2.188493 2.809742 4.220780 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863166 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025654 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158131 3.762431 2.485271 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760307 32 H 6.769538 7.948967 7.063353 8.907652 7.160200 33 H 5.721095 7.615818 7.214216 11.288829 8.079676 34 H 2.422264 4.169647 3.154448 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892268 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376303 5.132758 5.001096 9.872151 6.121541 45 H 2.554507 3.921234 3.532271 8.118613 4.475742 46 H 2.763839 4.791487 4.182292 8.565370 5.077943 47 H 2.689287 4.480341 4.393030 9.430390 5.579092 48 H 3.434349 5.703658 5.399135 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029680 9.069763 9.021352 7.911969 6.702061 27 C 8.692685 9.599140 9.350889 8.127879 7.044117 28 C 10.075439 10.982012 10.709319 9.464457 8.405323 29 C 10.838710 11.844934 11.698456 10.508228 9.367737 30 C 10.322965 11.429237 11.445692 10.350135 9.120497 31 C 8.969684 10.099888 10.177893 9.134789 7.873255 32 H 7.943747 8.392746 8.114930 7.343006 6.834416 33 H 9.099081 10.063920 10.120570 9.215929 8.157943 34 H 5.100241 5.994702 5.839511 4.721664 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655638 7.380559 6.398127 42 H 11.915978 12.911143 12.735730 11.524915 10.406436 43 H 11.054738 12.213212 12.312602 11.262875 10.000593 44 H 7.088383 8.245466 8.554783 7.776724 6.540889 45 H 5.419405 6.517968 6.812138 6.091190 4.901669 46 H 6.433009 7.420051 7.299396 6.144411 4.914542 47 H 6.774076 7.930509 8.086625 7.124361 5.812865 48 H 7.825881 8.928165 8.927566 7.816009 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598585 6.415540 7.178361 7.192361 33 H 3.149583 3.674724 4.083346 4.072504 3.594062 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335318 9.139581 10.509400 11.159078 10.518873 38 H 10.049196 10.624154 12.009250 12.842805 12.381000 39 H 8.133326 8.164097 9.446230 10.582443 10.566432 40 H 5.880811 6.106237 7.444958 8.456412 8.301185 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732263 5.437746 5.220764 47 H 4.003936 4.722986 5.634999 5.956011 5.401824 48 H 2.662817 3.187497 3.923649 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460275 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028781 4.975152 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851143 8.754379 8.538577 5.212291 5.205247 37 H 9.142133 8.407007 9.278414 5.630308 6.814959 38 H 11.035568 9.153165 10.906529 7.019347 8.938885 39 H 9.428634 7.388995 9.489383 5.009763 8.078510 40 H 7.113392 6.462051 7.567459 2.739398 5.624325 41 H 3.368912 5.261426 4.239375 3.170840 4.520487 42 H 3.389608 7.958016 4.839469 6.929728 6.060681 43 H 2.135774 7.981637 4.095745 6.552526 4.572886 44 H 2.807000 5.154147 2.675761 3.642079 2.556319 45 H 4.104641 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246576 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062221 7.870180 5.725851 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801076 10.081911 7.314851 5.415110 42 H 11.087599 12.242199 13.914324 11.557591 9.474946 43 H 9.723909 11.167477 13.133761 11.531370 9.222993 44 H 6.023373 7.103500 9.054782 8.290110 6.096435 45 H 4.826328 5.526191 7.338648 6.660469 4.587223 46 H 5.802894 6.868013 8.444686 6.372259 4.036950 47 H 5.371055 6.958137 8.858603 7.544373 5.157895 48 H 6.700402 8.105628 9.917235 8.081471 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562540 7.194527 6.083157 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404353 47 H 4.891465 6.869914 5.981671 4.903239 4.822849 48 H 3.550729 5.128709 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507866571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000031 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 869. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2404 71. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000049 0.000000630 0.000000287 2 9 0.000000323 0.000001092 0.000000696 3 9 -0.000000395 0.000000448 -0.000000099 4 8 -0.000000120 -0.000000035 -0.000000295 5 7 0.000000512 -0.000000108 0.000000294 6 7 0.000000880 -0.000000579 0.000000339 7 7 0.000000881 -0.000000531 0.000000443 8 7 -0.000000307 0.000000055 -0.000000181 9 7 -0.000000550 -0.000002038 -0.000001256 10 6 0.000000901 -0.000000802 0.000000282 11 6 0.000000936 -0.000000013 0.000000629 12 6 0.000000551 0.000000021 0.000000319 13 6 0.000000125 0.000000521 0.000000168 14 6 -0.000000132 0.000000552 0.000000182 15 6 -0.000000577 0.000000843 -0.000000018 16 6 -0.000000020 0.000000426 0.000000093 17 6 -0.000000056 0.000000280 0.000000009 18 6 -0.000000130 -0.000000153 0.000000003 19 6 -0.000000124 -0.000001923 -0.000000750 20 6 -0.000000201 -0.000000516 -0.000000308 21 6 -0.000000082 -0.000000654 -0.000000478 22 6 -0.000000128 -0.000001091 -0.000000597 23 6 -0.000000460 -0.000001280 -0.000000756 24 6 -0.000000547 -0.000001119 -0.000000927 25 6 -0.000000431 -0.000000790 -0.000000556 26 6 0.000000005 0.000000557 0.000000230 27 6 -0.000000146 0.000000381 0.000000017 28 6 -0.000000256 0.000000583 0.000000175 29 6 -0.000000014 0.000000988 0.000000310 30 6 0.000000143 0.000001121 0.000000542 31 6 0.000000107 0.000000941 0.000000501 32 1 0.000000972 -0.000001090 0.000000185 33 1 0.000000893 0.000000230 0.000000686 34 1 -0.000000212 -0.000000185 0.000000018 35 1 -0.000000046 0.000000975 0.000000334 36 1 0.000000035 0.000000171 0.000000107 37 1 0.000000083 -0.000000497 -0.000000162 38 1 -0.000000010 -0.000001244 -0.000000503 39 1 -0.000000594 -0.000001375 -0.000000941 40 1 -0.000000522 -0.000000627 -0.000000604 41 1 -0.000000314 0.000000131 -0.000000156 42 1 -0.000000090 0.000001115 0.000000410 43 1 0.000000216 0.000001432 0.000000750 44 1 0.000000609 0.000000492 0.000000525 45 1 0.000000492 0.000000055 0.000000408 46 1 -0.000000758 0.000000572 -0.000000277 47 1 -0.000000761 0.000001019 -0.000000073 48 1 -0.000000629 0.000001021 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000618 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 0.000000048 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 22 98 DE= -2.05D-11 DEPred=-1.85D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00318 0.00432 0.00498 Eigenvalues --- 0.00806 0.00968 0.01155 0.01472 0.01641 Eigenvalues --- 0.01810 0.01927 0.02051 0.02080 0.02090 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02297 0.02343 0.02422 Eigenvalues --- 0.02497 0.02546 0.03286 0.04701 0.04713 Eigenvalues --- 0.04944 0.05157 0.05524 0.05575 0.05598 Eigenvalues --- 0.05873 0.06098 0.06767 0.06951 0.07457 Eigenvalues --- 0.07816 0.08583 0.08649 0.09835 0.12831 Eigenvalues --- 0.15385 0.15631 0.15722 0.15929 0.15973 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16025 Eigenvalues --- 0.16040 0.16133 0.16374 0.16825 0.18531 Eigenvalues --- 0.19060 0.19385 0.21096 0.22052 0.22207 Eigenvalues --- 0.22401 0.23117 0.23258 0.23457 0.23903 Eigenvalues --- 0.24106 0.24568 0.24755 0.25015 0.25075 Eigenvalues --- 0.25107 0.25359 0.25822 0.26386 0.26768 Eigenvalues --- 0.27895 0.29580 0.30082 0.31310 0.31784 Eigenvalues --- 0.33119 0.34172 0.34452 0.34508 0.34591 Eigenvalues --- 0.34724 0.34801 0.34851 0.35358 0.35421 Eigenvalues --- 0.35428 0.35483 0.35498 0.35530 0.35647 Eigenvalues --- 0.35870 0.35978 0.36115 0.37097 0.37438 Eigenvalues --- 0.40417 0.40617 0.41530 0.42462 0.42503 Eigenvalues --- 0.43025 0.44407 0.45518 0.46038 0.46739 Eigenvalues --- 0.46968 0.47086 0.47677 0.47992 0.48119 Eigenvalues --- 0.48471 0.49350 0.49458 0.51604 0.51900 Eigenvalues --- 0.52927 0.54330 0.54701 0.56693 0.59869 Eigenvalues --- 0.66292 0.68373 1.27335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.09333090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73952055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 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-0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.648894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358654 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689364 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765740 4.211890 11.969810 10 6 0 3.042726 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272131 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894441 5.808790 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115452 6.359799 10.059218 22 6 0 0.815430 5.786071 10.908557 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268599 5.359672 9.011269 25 6 0 1.327913 5.932766 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894114 10.438532 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509858 34 1 0 0.896689 7.978653 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070131 8.957617 37 1 0 -1.029333 6.766374 10.479666 38 1 0 0.623681 5.733477 11.974792 39 1 0 3.196908 4.969001 8.608384 40 1 0 1.518703 5.986845 7.104740 41 1 0 1.958577 8.674417 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370865 44 1 0 -0.941766 11.084259 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366064 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348558 7 N 7.627048 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134189 9.003077 10.162473 10 C 7.212737 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956435 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301219 9.891623 5.598237 7.133014 25 C 4.977817 7.982358 8.955256 4.460303 6.109931 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911405 6.799191 4.784354 3.123217 33 H 6.770905 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844084 37 H 4.418990 8.735073 11.356055 6.572382 7.302782 38 H 6.765740 10.809867 12.668623 7.976311 8.807524 39 H 7.118184 9.739664 9.728023 5.785095 7.457360 40 H 4.922084 7.360942 7.943749 3.609395 5.608182 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310781 6.150721 3.359431 2.072050 45 H 3.494616 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467647 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925861 3.169078 10.357253 6.777162 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549681 8.800981 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365123 8.535543 4.248331 3.508817 7.347700 25 C 5.532559 7.729287 2.867772 4.830918 6.648217 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500200 7.201683 13.904158 6.285837 30 C 5.905933 5.406408 6.683360 13.777532 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901060 8.926670 3.349461 7.712913 8.201050 37 H 6.922044 9.126740 4.072057 5.633705 8.127023 38 H 8.106179 10.337677 5.833587 3.491101 9.148715 39 H 6.621116 8.679554 4.888205 3.492273 7.483294 40 H 5.116863 7.208252 2.520877 5.645223 6.209210 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635319 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076570 6.932348 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782706 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375948 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380385 6.405419 6.522582 6.142142 6.763099 22 C 9.260052 7.483841 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927584 24 C 8.369487 6.824742 6.587484 6.593315 6.867891 25 C 7.391718 5.626508 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625928 6.561967 6.816670 6.309086 7.040210 38 H 10.099616 8.346821 8.550954 8.270921 8.856914 39 H 8.616851 7.279907 6.927668 7.069043 7.210606 40 H 6.838864 5.136539 4.613820 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769544 7.948972 7.063362 8.907679 7.160214 33 H 5.721093 7.615803 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092793 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001087 9.872148 6.121533 45 H 2.554507 3.921224 3.532264 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233649 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911983 6.702076 27 C 8.692670 9.599126 9.350889 8.127894 7.044133 28 C 10.075423 10.981999 10.709318 9.464471 8.405339 29 C 10.838694 11.844920 11.698456 10.508242 9.367752 30 C 10.322949 11.429222 11.445691 10.350148 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873269 32 H 7.943718 8.392724 8.114953 7.343075 6.834483 33 H 9.099044 10.063890 10.120577 9.215972 8.157986 34 H 5.100225 5.994689 5.839510 4.721678 3.527336 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655638 7.380575 6.398145 42 H 11.915963 12.911129 12.735729 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262887 10.000606 44 H 7.088349 8.245438 8.554778 7.776743 6.540910 45 H 5.419369 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299389 6.144396 4.914527 47 H 6.774091 7.930520 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192345 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139553 10.509372 11.159049 10.518843 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133352 8.164125 9.446257 10.582469 10.566456 40 H 5.880844 6.106271 7.444989 8.456441 8.301213 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028789 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142101 8.406942 9.278343 5.630282 6.814947 38 H 11.035545 9.153118 10.906478 7.019328 8.938877 39 H 9.428659 7.389103 9.489455 5.009788 8.078518 40 H 7.113421 6.462159 7.567536 2.739440 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062223 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305358 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314880 5.415147 42 H 11.087599 12.242170 13.914303 11.557617 9.474974 43 H 9.723907 11.167446 13.133738 11.531393 9.223019 44 H 6.023360 7.103440 9.054739 8.290147 6.096481 45 H 4.826318 5.526129 7.338604 6.660508 4.587277 46 H 5.802897 6.868023 8.444692 6.372238 4.036922 47 H 5.371065 6.958163 8.858622 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891467 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506961947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000030 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1724 1432. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2411 2233. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000000630 0.000000382 2 9 0.000000403 0.000001071 0.000000697 3 9 -0.000000357 0.000000411 -0.000000098 4 8 -0.000000081 -0.000000133 -0.000000068 5 7 0.000000710 -0.000000260 0.000000782 6 7 0.000000568 -0.000000479 -0.000000060 7 7 0.000001281 -0.000000327 0.000000442 8 7 -0.000000114 0.000000028 -0.000000171 9 7 -0.000000518 -0.000002064 -0.000001233 10 6 0.000000824 -0.000000814 0.000000401 11 6 0.000000653 -0.000000362 0.000000505 12 6 0.000000674 0.000000306 0.000000293 13 6 0.000000087 0.000000356 0.000000286 14 6 -0.000000151 0.000000589 0.000000144 15 6 -0.000000682 0.000000877 -0.000000035 16 6 -0.000000258 0.000000379 0.000000160 17 6 -0.000000147 0.000000268 0.000000016 18 6 -0.000000152 -0.000000047 -0.000000208 19 6 -0.000000237 -0.000001825 -0.000000833 20 6 -0.000000178 -0.000000499 -0.000000440 21 6 -0.000000105 -0.000000745 -0.000000266 22 6 -0.000000245 -0.000001069 -0.000000531 23 6 -0.000000312 -0.000001360 -0.000000798 24 6 -0.000000486 -0.000001119 -0.000000854 25 6 -0.000000356 -0.000000712 -0.000000615 26 6 -0.000000041 0.000000575 0.000000167 27 6 -0.000000153 0.000000358 0.000000067 28 6 -0.000000263 0.000000661 0.000000036 29 6 -0.000000018 0.000000962 0.000000339 30 6 0.000000112 0.000001114 0.000000647 31 6 0.000000034 0.000000953 0.000000432 32 1 0.000001000 -0.000001085 0.000000195 33 1 0.000000894 0.000000307 0.000000628 34 1 -0.000000163 -0.000000058 -0.000000170 35 1 -0.000000007 0.000001010 0.000000343 36 1 -0.000000044 0.000000202 0.000000068 37 1 0.000000082 -0.000000580 -0.000000150 38 1 -0.000000052 -0.000001274 -0.000000512 39 1 -0.000000578 -0.000001332 -0.000000964 40 1 -0.000000472 -0.000000629 -0.000000551 41 1 -0.000000323 0.000000117 -0.000000127 42 1 -0.000000090 0.000001120 0.000000399 43 1 0.000000235 0.000001429 0.000000743 44 1 0.000000566 0.000000448 0.000000616 45 1 0.000000461 0.000000029 0.000000275 46 1 -0.000000717 0.000000557 -0.000000263 47 1 -0.000000725 0.000001026 -0.000000082 48 1 -0.000000634 0.000000990 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000055 Search for a local minimum. Step number 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 22 99 DE= -1.36D-11 DEPred=-1.65D-11 R= 8.27D-01 Trust test= 8.27D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00285 0.00325 0.00412 0.00596 Eigenvalues --- 0.00795 0.00958 0.01147 0.01478 0.01643 Eigenvalues --- 0.01810 0.01927 0.02049 0.02080 0.02089 Eigenvalues --- 0.02139 0.02153 0.02173 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02297 0.02349 0.02421 Eigenvalues --- 0.02498 0.02541 0.03283 0.04701 0.04713 Eigenvalues --- 0.04893 0.05179 0.05520 0.05574 0.05592 Eigenvalues --- 0.05847 0.06097 0.06768 0.06941 0.07469 Eigenvalues --- 0.07706 0.08582 0.08653 0.09823 0.12835 Eigenvalues --- 0.15408 0.15601 0.15740 0.15936 0.15980 Eigenvalues --- 0.15995 0.16001 0.16003 0.16008 0.16025 Eigenvalues --- 0.16042 0.16135 0.16417 0.16821 0.18400 Eigenvalues --- 0.19060 0.19383 0.21208 0.21970 0.22081 Eigenvalues --- 0.22334 0.23116 0.23249 0.23426 0.23908 Eigenvalues --- 0.24105 0.24537 0.24756 0.25014 0.25062 Eigenvalues --- 0.25110 0.25366 0.25827 0.26311 0.26790 Eigenvalues --- 0.27906 0.29580 0.30088 0.31336 0.31780 Eigenvalues --- 0.33079 0.34187 0.34453 0.34507 0.34589 Eigenvalues --- 0.34722 0.34815 0.34849 0.35359 0.35420 Eigenvalues --- 0.35423 0.35486 0.35497 0.35538 0.35619 Eigenvalues --- 0.35825 0.35974 0.36114 0.37120 0.37437 Eigenvalues --- 0.40352 0.40641 0.41542 0.42447 0.42493 Eigenvalues --- 0.43023 0.44377 0.45518 0.45945 0.46708 Eigenvalues --- 0.46970 0.47030 0.47701 0.47998 0.48120 Eigenvalues --- 0.48469 0.49212 0.49462 0.51599 0.51836 Eigenvalues --- 0.52905 0.54298 0.54631 0.56687 0.59901 Eigenvalues --- 0.66426 0.68359 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.33796321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73063933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.081596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815519 2.800093 3 9 0 2.387998 9.358636 -0.035180 4 8 0 1.080969 8.426203 4.480682 5 7 0 1.111594 11.204811 5.090106 6 7 0 2.123538 10.932246 5.938801 7 7 0 2.689394 12.625389 4.551735 8 7 0 -0.489883 7.380832 6.490548 9 7 0 3.765747 4.211902 11.969811 10 6 0 3.042737 11.808906 5.576664 11 6 0 1.465921 12.211261 4.272118 12 6 0 -0.110280 10.434047 5.116550 13 6 0 -0.055154 9.193708 4.184744 14 6 0 -1.353016 8.343201 4.379388 15 6 0 -1.366648 7.119368 3.456410 16 6 0 -1.476256 7.894449 5.808795 17 6 0 -2.183983 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115477 6.359746 10.059212 22 6 0 0.815407 5.786021 10.908551 23 6 0 2.015125 5.281617 10.386991 24 6 0 2.268627 5.359732 9.011277 25 6 0 1.327939 5.932824 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288716 1.978975 28 6 0 1.300794 9.718912 0.666413 29 6 0 0.337341 10.504859 0.054680 30 6 0 -0.781147 10.868671 0.796916 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864031 6.076406 33 1 0 0.809943 12.608152 3.509832 34 1 0 0.896686 7.978658 5.329823 35 1 0 -2.211444 8.977896 4.142850 36 1 0 -2.733969 7.070131 8.957617 37 1 0 -1.029380 6.766274 10.479657 38 1 0 0.623637 5.733384 11.974780 39 1 0 3.196957 4.969106 8.608397 40 1 0 1.518749 5.986943 7.104755 41 1 0 1.958567 8.674408 2.424214 42 1 0 0.461069 10.822326 -0.974534 43 1 0 -1.567677 11.481686 0.370861 44 1 0 -0.941758 11.084271 4.839884 45 1 0 -0.250784 10.109823 6.149146 46 1 0 -0.486064 6.498854 3.638394 47 1 0 -2.261380 6.517989 3.635962 48 1 0 -1.366083 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917008 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792783 0.000000 5 N 5.441713 3.878013 5.595187 2.844820 0.000000 6 N 5.932554 5.178546 6.183416 3.081122 1.348557 7 N 7.627056 5.317508 5.639353 4.497249 2.190282 8 N 2.553689 5.261009 7.401286 2.756797 4.375932 9 N 9.342718 12.683198 13.134187 9.003078 10.162463 10 C 7.212737 5.836314 6.158351 4.061083 2.081102 11 C 6.590351 4.010537 5.247905 3.810295 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930196 4.262861 17 C 1.713002 6.334370 9.519321 4.972457 5.920386 18 C 2.540604 6.347054 8.769553 4.067628 5.338470 19 C 8.183047 11.567441 12.235305 7.969157 9.163719 20 C 3.979620 7.630078 9.466300 4.743877 6.049296 21 C 4.695143 8.722196 10.823931 6.068090 7.047863 22 C 6.069150 9.946578 11.619030 6.954033 7.956464 23 C 6.759138 10.210600 11.197445 6.756149 7.997350 24 C 6.292589 9.301207 9.891606 5.598220 7.132970 25 C 4.977820 7.982344 8.955237 4.460282 6.109884 26 C 5.261053 2.372395 3.624050 2.357579 3.009884 27 C 6.418431 3.621596 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602608 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911415 6.799220 4.784352 3.123217 33 H 6.770925 3.402655 5.061296 4.301709 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843760 2.286315 6.225413 3.355366 4.110842 36 H 2.447637 7.245063 10.599161 6.036193 6.844091 37 H 4.418987 8.735110 11.356083 6.572415 7.302852 38 H 6.765738 10.809893 12.668645 7.976335 8.807574 39 H 7.118188 9.739640 9.727991 5.785063 7.457288 40 H 4.922091 7.360914 7.943713 3.609348 5.608096 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364793 2.554701 4.507724 5.765582 5.433822 44 H 4.146286 2.310780 6.150719 3.359431 2.072051 45 H 3.494622 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622921 5.177452 47 H 3.462093 4.386235 6.569876 3.940321 5.954644 48 H 4.608882 3.467643 4.877596 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443752 6.432120 0.000000 9 N 9.177851 11.268236 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955378 0.000000 11 C 2.201402 1.321580 5.663889 11.337258 2.085684 12 C 2.431922 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409497 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475510 10.044097 5.724266 15 C 5.734257 6.925856 3.169081 10.357259 6.777162 16 C 4.712074 6.427646 1.304424 8.888075 5.983157 17 C 6.031009 8.037045 2.305437 7.755987 7.346725 18 C 5.243597 7.367130 1.377548 6.858368 6.549686 19 C 8.245450 10.393305 6.482127 1.162500 9.107783 20 C 5.632262 7.869111 2.461146 5.389699 6.856529 21 C 6.549712 8.801016 3.730705 4.829857 7.730517 22 C 7.272775 9.523544 4.875034 3.508366 8.346566 23 C 7.192202 9.404034 5.085670 2.591194 8.173172 24 C 6.365067 8.535475 4.248329 3.508818 7.347630 25 C 5.532499 7.729220 2.867768 4.830918 6.648148 26 C 4.016770 4.363156 4.421263 11.334532 4.646434 27 C 4.388678 4.473570 5.177134 11.499835 4.768898 28 C 5.472400 5.046934 6.526384 12.812882 5.613644 29 C 6.164092 5.500209 7.201683 13.904158 6.285858 30 C 5.905948 5.406420 6.683360 13.777533 6.192909 31 C 4.901077 4.857249 5.358596 12.559023 5.422575 32 H 2.100242 2.150325 6.358948 9.661393 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255718 5.040965 1.904534 8.155330 4.397416 35 H 5.083011 6.122875 3.320554 10.940879 6.138148 36 H 6.901055 8.926677 3.349461 7.712918 8.201047 37 H 6.922109 9.126816 4.072067 5.633704 8.127092 38 H 8.106227 10.337731 5.833593 3.491101 9.148765 39 H 6.621028 8.679447 4.888200 3.492274 7.483185 40 H 5.116761 7.208141 2.520868 5.645223 6.209095 41 H 4.180595 4.546505 4.919687 10.691037 4.575854 42 H 7.111265 6.225441 8.275001 14.905525 7.110313 43 H 6.702903 6.075394 7.445079 14.691181 6.961564 44 H 3.259873 3.955166 4.079748 10.964757 4.116326 45 H 2.521514 4.186220 2.760637 9.208590 3.749920 46 H 5.635323 6.960758 2.985411 9.629151 6.663781 47 H 6.634474 7.915121 3.468626 10.540272 7.739108 48 H 6.076578 6.932347 4.175695 11.318305 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380374 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782717 4.811490 3.912241 4.669194 18 C 6.670129 4.379786 4.263670 3.667413 4.342862 19 C 10.375932 8.958932 8.918266 8.913418 9.256382 20 C 7.387263 5.359616 5.275730 4.929672 5.473852 21 C 8.380423 6.405456 6.522603 6.142149 6.763094 22 C 9.260081 7.483871 7.588134 7.339700 7.878679 23 C 9.258146 7.670883 7.619605 7.537172 7.927589 24 C 8.369433 6.824718 6.587469 6.593313 6.867903 25 C 7.391664 5.626480 5.332364 5.231771 5.558161 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725340 3.582787 2.532741 3.619712 3.661233 28 C 4.386363 4.722951 3.806979 4.766705 4.653704 29 C 4.687460 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392972 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457197 5.211452 6.628630 7.627908 33 H 1.081161 2.855711 3.586409 4.860486 5.904842 34 H 4.399737 2.662405 1.921861 2.469287 3.061166 35 H 4.898404 2.735572 2.167467 1.093475 2.153836 36 H 8.125527 5.740512 5.870770 4.948527 5.668798 37 H 8.626004 6.562029 6.816706 6.309098 7.040200 38 H 10.099669 8.346867 8.550979 8.270929 8.856907 39 H 8.616763 7.279863 6.927640 7.069037 7.210623 40 H 6.838769 5.136481 4.613781 4.607234 4.787308 41 H 4.020793 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056873 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091384 2.176330 2.732748 4.175979 46 H 6.069880 4.220415 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755405 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538315 30 C 5.869251 8.214855 7.958869 12.718921 9.087943 31 C 4.528004 6.853197 6.606906 11.479464 7.760308 32 H 6.769536 7.948963 7.063348 8.907645 7.160194 33 H 5.721095 7.615820 7.214217 11.288827 8.079676 34 H 2.422264 4.169646 3.154448 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632055 2.674495 3.407323 40 H 3.779967 4.033674 2.685932 4.590964 2.151840 41 H 4.884848 7.125357 6.264160 9.745235 6.892267 42 H 7.638013 10.050834 9.621923 13.914192 10.608679 43 H 6.515194 8.777079 8.662187 13.614419 9.866043 44 H 3.376306 5.132761 5.001099 9.872153 6.121543 45 H 2.554507 3.921235 3.532272 8.118615 4.475744 46 H 2.763839 4.791487 4.182291 8.565370 5.077943 47 H 2.689287 4.480340 4.393029 9.430391 5.579092 48 H 3.434349 5.703658 5.399135 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029682 9.069764 9.021352 7.911968 6.702059 27 C 8.692687 9.599141 9.350889 8.127877 7.044115 28 C 10.075440 10.982013 10.709318 9.464455 8.405321 29 C 10.838711 11.844935 11.698456 10.508227 9.367735 30 C 10.322967 11.429238 11.445692 10.350134 9.120495 31 C 8.969687 10.099890 10.177893 9.134788 7.873254 32 H 7.943745 8.392743 8.114923 7.342994 6.834405 33 H 9.099085 10.063922 10.120568 9.215923 8.157938 34 H 5.100242 5.994703 5.839511 4.721663 3.527317 35 H 6.800819 8.069982 8.397361 7.540805 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035130 8.655637 7.380557 6.398125 42 H 11.915980 12.911144 12.735730 11.524913 10.406435 43 H 11.054741 12.213214 12.312603 11.262874 10.000592 44 H 7.088389 8.245471 8.554785 7.776724 6.540888 45 H 5.419410 6.517972 6.812141 6.091190 4.901668 46 H 6.433008 7.420050 7.299396 6.144412 4.914544 47 H 6.774075 7.930508 8.086626 7.124362 5.812867 48 H 7.825881 8.928165 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615583 5.598590 6.415546 7.178368 7.192367 33 H 3.149580 3.674719 4.083341 4.072501 3.594062 34 H 3.193276 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335321 9.139584 10.509403 11.159081 10.518877 38 H 10.049199 10.624156 12.009252 12.842808 12.381003 39 H 8.133324 8.164094 9.446227 10.582440 10.566429 40 H 5.880808 6.106233 7.444954 8.456409 8.301183 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220763 47 H 4.003935 4.722986 5.634999 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028779 4.975148 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851143 8.754374 8.538580 5.212290 5.205246 37 H 9.142136 8.407008 9.278421 5.630311 6.814960 38 H 11.035571 9.153165 10.906533 7.019349 8.938886 39 H 9.428632 7.388981 9.489374 5.009761 8.078510 40 H 7.113390 6.462037 7.567449 2.739393 5.624325 41 H 3.368912 5.261430 4.239369 3.170839 4.520487 42 H 3.389608 7.958023 4.839466 6.929728 6.060682 43 H 2.135774 7.981642 4.095747 6.552525 4.572887 44 H 2.807000 5.154147 2.675763 3.642080 2.556320 45 H 4.104640 4.599776 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246573 2.638703 3.062198 47 H 4.424134 8.587781 6.821951 3.869897 2.512085 48 H 3.062220 7.870181 5.725850 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305333 0.000000 38 H 4.707832 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801078 10.081913 7.314848 5.415106 42 H 11.087600 12.242201 13.914327 11.557588 9.474942 43 H 9.723910 11.167481 13.133764 11.531368 9.222990 44 H 6.023376 7.103507 9.054788 8.290108 6.096432 45 H 4.826329 5.526198 7.338654 6.660467 4.587219 46 H 5.802893 6.868012 8.444685 6.372261 4.036953 47 H 5.371054 6.958135 8.858601 7.544375 5.157898 48 H 6.700401 8.105628 9.917234 8.081472 5.697097 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891465 6.869914 5.981671 4.903240 4.822848 48 H 3.550729 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507745988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000033 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000612 0.000000293 2 9 0.000000329 0.000001085 0.000000709 3 9 -0.000000397 0.000000450 -0.000000103 4 8 -0.000000102 -0.000000041 -0.000000357 5 7 0.000000467 -0.000000028 0.000000243 6 7 0.000000962 -0.000000635 0.000000424 7 7 0.000000761 -0.000000575 0.000000414 8 7 -0.000000285 0.000000023 -0.000000135 9 7 -0.000000526 -0.000002054 -0.000001236 10 6 0.000000916 -0.000000784 0.000000273 11 6 0.000001001 0.000000041 0.000000606 12 6 0.000000546 -0.000000040 0.000000281 13 6 0.000000155 0.000000540 0.000000170 14 6 -0.000000118 0.000000512 0.000000173 15 6 -0.000000580 0.000000861 -0.000000004 16 6 -0.000000103 0.000000482 0.000000023 17 6 -0.000000024 0.000000301 -0.000000032 18 6 -0.000000115 -0.000000195 0.000000119 19 6 -0.000000192 -0.000001878 -0.000000813 20 6 -0.000000207 -0.000000503 -0.000000322 21 6 -0.000000046 -0.000000662 -0.000000537 22 6 -0.000000088 -0.000001104 -0.000000618 23 6 -0.000000485 -0.000001270 -0.000000754 24 6 -0.000000564 -0.000001116 -0.000000905 25 6 -0.000000459 -0.000000787 -0.000000500 26 6 0.000000017 0.000000558 0.000000221 27 6 -0.000000134 0.000000379 0.000000002 28 6 -0.000000278 0.000000586 0.000000194 29 6 0.000000018 0.000000985 0.000000297 30 6 0.000000145 0.000001120 0.000000547 31 6 0.000000076 0.000000943 0.000000507 32 1 0.000000965 -0.000001093 0.000000182 33 1 0.000000923 0.000000214 0.000000729 34 1 -0.000000229 -0.000000199 0.000000076 35 1 -0.000000047 0.000000997 0.000000332 36 1 0.000000036 0.000000163 0.000000108 37 1 0.000000081 -0.000000494 -0.000000150 38 1 -0.000000002 -0.000001243 -0.000000513 39 1 -0.000000600 -0.000001378 -0.000000931 40 1 -0.000000513 -0.000000638 -0.000000617 41 1 -0.000000325 0.000000139 -0.000000155 42 1 -0.000000090 0.000001114 0.000000413 43 1 0.000000210 0.000001434 0.000000750 44 1 0.000000592 0.000000500 0.000000513 45 1 0.000000478 0.000000058 0.000000438 46 1 -0.000000751 0.000000575 -0.000000276 47 1 -0.000000760 0.000001018 -0.000000074 48 1 -0.000000627 0.000001024 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000060 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 22 100 DE= 4.37D-11 DEPred=-2.08D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00319 0.00433 0.00499 Eigenvalues --- 0.00808 0.00969 0.01155 0.01474 0.01641 Eigenvalues --- 0.01810 0.01927 0.02051 0.02080 0.02090 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02297 0.02346 0.02423 Eigenvalues --- 0.02497 0.02547 0.03284 0.04702 0.04715 Eigenvalues --- 0.04943 0.05153 0.05523 0.05575 0.05599 Eigenvalues --- 0.05871 0.06099 0.06767 0.06947 0.07457 Eigenvalues --- 0.07820 0.08583 0.08650 0.09837 0.12830 Eigenvalues --- 0.15384 0.15632 0.15720 0.15929 0.15973 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16024 Eigenvalues --- 0.16042 0.16131 0.16365 0.16829 0.18493 Eigenvalues --- 0.19064 0.19380 0.21093 0.22051 0.22205 Eigenvalues --- 0.22394 0.23115 0.23261 0.23458 0.23899 Eigenvalues --- 0.24101 0.24559 0.24755 0.25014 0.25076 Eigenvalues --- 0.25102 0.25356 0.25821 0.26398 0.26778 Eigenvalues --- 0.27898 0.29575 0.30092 0.31317 0.31798 Eigenvalues --- 0.33128 0.34142 0.34451 0.34507 0.34587 Eigenvalues --- 0.34722 0.34811 0.34853 0.35359 0.35421 Eigenvalues --- 0.35430 0.35485 0.35497 0.35530 0.35651 Eigenvalues --- 0.35860 0.35979 0.36116 0.37132 0.37441 Eigenvalues --- 0.40428 0.40613 0.41534 0.42464 0.42579 Eigenvalues --- 0.43022 0.44408 0.45516 0.46031 0.46754 Eigenvalues --- 0.46971 0.47040 0.47683 0.47988 0.48115 Eigenvalues --- 0.48485 0.49350 0.49450 0.51584 0.51886 Eigenvalues --- 0.52961 0.54334 0.54707 0.56699 0.59872 Eigenvalues --- 0.66355 0.68408 1.27402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.80750785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74397825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 -0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55961 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57803 0.00000 0.00000 0.00001 0.00001 2.57804 D16 0.53799 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54224 0.00000 0.00000 0.00002 0.00002 1.54226 D18 -0.60330 0.00000 0.00000 0.00002 0.00002 -0.60329 D19 -2.64334 0.00000 0.00000 0.00002 0.00002 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 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0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.193353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976951 6.695877 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211890 11.969811 10 6 0 3.042727 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272132 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277410 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281610 10.386991 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327912 5.932765 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504869 0.054686 30 6 0 -0.781143 10.868674 0.796919 31 6 0 -0.894114 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809901 12.608176 3.509859 34 1 0 0.896689 7.978652 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070130 8.957616 37 1 0 -1.029332 6.766376 10.479666 38 1 0 0.623681 5.733479 11.974792 39 1 0 3.196908 4.968999 8.608384 40 1 0 1.518702 5.986843 7.104740 41 1 0 1.958577 8.674417 2.424218 42 1 0 0.461078 10.822338 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 -0.941766 11.084259 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517979 3.635952 48 1 0 -1.366064 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348557 7 N 7.627049 5.317495 5.639354 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134189 9.003078 10.162473 10 C 7.212738 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235307 7.969158 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722175 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133015 25 C 4.977817 7.982358 8.955256 4.460304 6.109932 26 C 5.261051 2.372395 3.624050 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911405 6.799191 4.784354 3.123217 33 H 6.770906 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844085 37 H 4.418990 8.735072 11.356054 6.572382 7.302781 38 H 6.765740 10.809866 12.668623 7.976311 8.807522 39 H 7.118184 9.739665 9.728024 5.785096 7.457362 40 H 4.922084 7.360943 7.943750 3.609397 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310781 6.150721 3.359431 2.072050 45 H 3.494617 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177454 47 H 3.462103 4.386236 6.569879 3.940319 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337276 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357254 6.777161 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031015 8.037040 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549680 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365124 8.535544 4.248331 3.508818 7.347701 25 C 5.532559 7.729288 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473573 5.177135 11.499836 4.768884 28 C 5.472378 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406407 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100243 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397428 35 H 5.083014 6.122874 3.320554 10.940878 6.138149 36 H 6.901061 8.926671 3.349461 7.712912 8.201051 37 H 6.922042 9.126739 4.072057 5.633705 8.127021 38 H 8.106178 10.337676 5.833587 3.491101 9.148714 39 H 6.621117 8.679556 4.888205 3.492273 7.483295 40 H 5.116865 7.208253 2.520878 5.645223 6.209211 41 H 4.180576 4.546515 4.919689 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905526 7.110290 43 H 6.702889 6.075377 7.445078 14.691181 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635319 6.960769 2.985407 9.629144 6.663783 47 H 6.634473 7.915125 3.468625 10.540268 7.739109 48 H 6.076569 6.932348 4.175691 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375948 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380384 6.405419 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369488 6.824743 6.587485 6.593316 6.867891 25 C 7.391719 5.626509 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668804 37 H 8.625927 6.561965 6.816669 6.309086 7.040210 38 H 10.099614 8.346821 8.550953 8.270921 8.856914 39 H 8.616852 7.279908 6.927669 7.069044 7.210606 40 H 6.838866 5.136540 4.613821 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783240 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769544 7.948972 7.063363 8.907680 7.160214 33 H 5.721092 7.615804 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779970 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001087 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430388 5.579094 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127894 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508243 9.367752 30 C 10.322948 11.429222 11.445691 10.350149 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873270 32 H 7.943717 8.392724 8.114953 7.343076 6.834484 33 H 9.099043 10.063890 10.120577 9.215972 8.157987 34 H 5.100225 5.994689 5.839510 4.721679 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380575 6.398146 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776744 6.540911 45 H 5.419368 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415519 7.178341 7.192345 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049174 10.624132 12.009228 12.842783 12.380977 39 H 8.133353 8.164126 9.446258 10.582470 10.566458 40 H 5.880845 6.106272 7.444990 8.456442 8.301214 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986985 4.051901 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732269 5.437752 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028790 4.975167 0.000000 35 H 2.829672 7.117555 4.765312 3.473883 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142101 8.406941 9.278342 5.630281 6.814946 38 H 11.035545 9.153116 10.906477 7.019328 8.938877 39 H 9.428660 7.389104 9.489456 5.009789 8.078518 40 H 7.113422 6.462161 7.567537 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025016 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314881 5.415148 42 H 11.087599 12.242169 13.914302 11.557618 9.474975 43 H 9.723907 11.167445 13.133737 11.531394 9.223020 44 H 6.023360 7.103439 9.054738 8.290148 6.096482 45 H 4.826319 5.526127 7.338603 6.660508 4.587278 46 H 5.802897 6.868023 8.444693 6.372238 4.036922 47 H 5.371064 6.958164 8.858623 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762065 4.404353 47 H 4.891466 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506776649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000034 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 420. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 420. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2411 2233. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000158 0.000000607 0.000000411 2 9 0.000000395 0.000001069 0.000000712 3 9 -0.000000367 0.000000415 -0.000000091 4 8 -0.000000031 -0.000000153 -0.000000106 5 7 0.000000456 -0.000000246 0.000000672 6 7 0.000000790 -0.000000597 0.000000167 7 7 0.000001148 -0.000000534 0.000000576 8 7 -0.000000011 0.000000005 -0.000000203 9 7 -0.000000481 -0.000002089 -0.000001201 10 6 0.000000841 -0.000000586 0.000000187 11 6 0.000000941 -0.000000148 0.000000448 12 6 0.000000591 0.000000202 0.000000254 13 6 0.000000083 0.000000343 0.000000308 14 6 -0.000000130 0.000000574 0.000000160 15 6 -0.000000700 0.000000888 -0.000000025 16 6 -0.000000423 0.000000427 0.000000097 17 6 -0.000000174 0.000000294 -0.000000027 18 6 -0.000000200 -0.000000076 -0.000000072 19 6 -0.000000373 -0.000001736 -0.000000955 20 6 -0.000000168 -0.000000489 -0.000000459 21 6 -0.000000104 -0.000000745 -0.000000262 22 6 -0.000000209 -0.000001074 -0.000000546 23 6 -0.000000243 -0.000001408 -0.000000731 24 6 -0.000000490 -0.000001133 -0.000000809 25 6 -0.000000349 -0.000000711 -0.000000613 26 6 -0.000000040 0.000000584 0.000000161 27 6 -0.000000120 0.000000349 0.000000041 28 6 -0.000000282 0.000000677 0.000000023 29 6 0.000000004 0.000000949 0.000000348 30 6 0.000000128 0.000001106 0.000000644 31 6 0.000000005 0.000000976 0.000000409 32 1 0.000000941 -0.000001118 0.000000193 33 1 0.000000874 0.000000288 0.000000647 34 1 -0.000000179 -0.000000059 -0.000000132 35 1 0.000000001 0.000001025 0.000000344 36 1 -0.000000040 0.000000205 0.000000057 37 1 0.000000094 -0.000000570 -0.000000145 38 1 -0.000000050 -0.000001255 -0.000000520 39 1 -0.000000593 -0.000001343 -0.000000973 40 1 -0.000000472 -0.000000649 -0.000000562 41 1 -0.000000327 0.000000118 -0.000000115 42 1 -0.000000092 0.000001120 0.000000406 43 1 0.000000232 0.000001428 0.000000745 44 1 0.000000561 0.000000471 0.000000611 45 1 0.000000462 0.000000023 0.000000313 46 1 -0.000000706 0.000000557 -0.000000260 47 1 -0.000000716 0.000001030 -0.000000084 48 1 -0.000000632 0.000000989 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000618 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 0.000000044 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 22 101 DE= -3.14D-11 DEPred=-2.19D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00177 0.00287 0.00318 0.00412 0.00548 Eigenvalues --- 0.00800 0.00962 0.01157 0.01474 0.01642 Eigenvalues --- 0.01810 0.01927 0.02048 0.02080 0.02087 Eigenvalues --- 0.02139 0.02153 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02271 0.02298 0.02347 0.02420 Eigenvalues --- 0.02497 0.02543 0.03291 0.04702 0.04715 Eigenvalues --- 0.04910 0.05174 0.05519 0.05575 0.05594 Eigenvalues --- 0.05868 0.06101 0.06765 0.06955 0.07464 Eigenvalues --- 0.07767 0.08578 0.08653 0.09835 0.12836 Eigenvalues --- 0.15403 0.15605 0.15743 0.15933 0.15977 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16024 Eigenvalues --- 0.16044 0.16135 0.16411 0.16823 0.18531 Eigenvalues --- 0.19058 0.19387 0.21115 0.22033 0.22105 Eigenvalues --- 0.22349 0.23112 0.23255 0.23427 0.23909 Eigenvalues --- 0.24096 0.24562 0.24762 0.25009 0.25061 Eigenvalues --- 0.25115 0.25359 0.25825 0.26318 0.26786 Eigenvalues --- 0.27905 0.29582 0.30102 0.31353 0.31787 Eigenvalues --- 0.33110 0.34224 0.34459 0.34511 0.34597 Eigenvalues --- 0.34740 0.34831 0.34894 0.35361 0.35422 Eigenvalues --- 0.35429 0.35488 0.35498 0.35539 0.35632 Eigenvalues --- 0.35867 0.35979 0.36137 0.37193 0.37488 Eigenvalues --- 0.40373 0.40630 0.41533 0.42458 0.42523 Eigenvalues --- 0.43021 0.44382 0.45513 0.45958 0.46733 Eigenvalues --- 0.46966 0.47021 0.47690 0.48006 0.48141 Eigenvalues --- 0.48479 0.49290 0.49423 0.51468 0.51838 Eigenvalues --- 0.52925 0.54304 0.54634 0.56688 0.59925 Eigenvalues --- 0.66557 0.68623 1.27377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.63493931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77012092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.626064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358645 -0.035177 4 8 0 1.080970 8.426199 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932242 5.938797 7 7 0 2.689385 12.625396 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211904 11.969811 10 6 0 3.042735 11.808907 5.576661 11 6 0 1.465911 12.211267 4.272126 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193705 4.184744 14 6 0 -1.353015 8.343197 4.379386 15 6 0 -1.366644 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864780 7.031655 7.769283 19 6 0 2.980463 4.691934 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115467 6.359768 10.059214 22 6 0 0.815417 5.786043 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268617 5.359712 9.011274 25 6 0 1.327929 5.932803 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868673 0.796918 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864031 6.076399 33 1 0 0.809929 12.608162 3.509846 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142847 36 1 0 -2.733969 7.070127 8.957615 37 1 0 -1.029362 6.766313 10.479660 38 1 0 0.623655 5.733423 11.974784 39 1 0 3.196939 4.969069 8.608392 40 1 0 1.518731 5.986906 7.104749 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481687 0.370864 44 1 0 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6.334367 9.519322 4.972456 5.920384 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743876 6.049293 21 C 4.695144 8.722186 10.823925 6.068082 7.047845 22 C 6.069150 9.946569 11.619025 6.954026 7.956448 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891613 5.598224 7.132982 25 C 4.977819 7.982347 8.955244 4.460288 6.109897 26 C 5.261053 2.372395 3.624050 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588266 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911412 6.799208 4.784351 3.123217 33 H 6.770920 3.402654 5.061312 4.301720 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242179 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447638 7.245060 10.599162 6.036193 6.844089 37 H 4.418988 8.735094 11.356072 6.572401 7.302822 38 H 6.765738 10.809881 12.668636 7.976324 8.807549 39 H 7.118187 9.739647 9.728003 5.785073 7.457310 40 H 4.922088 7.360923 7.943727 3.609365 5.608126 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364791 2.554701 4.507724 5.765582 5.433820 44 H 4.146282 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204252 4.648603 5.471175 2.622919 5.177452 47 H 3.462095 4.386234 6.569878 3.940320 5.954645 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432122 0.000000 9 N 9.177849 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470370 13 C 3.293314 4.409498 2.965170 10.001244 4.286447 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983159 17 C 6.031011 8.037043 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549687 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549695 8.800998 3.730703 4.829858 7.730500 22 C 7.272759 9.523528 4.875032 3.508366 8.346551 23 C 7.192200 9.404035 5.085670 2.591194 8.173173 24 C 6.365081 8.535494 4.248330 3.508818 7.347649 25 C 5.532516 7.729241 2.867769 4.830918 6.648168 26 C 4.016765 4.363157 4.421262 11.334530 4.646430 27 C 4.388670 4.473571 5.177135 11.499834 4.768892 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164085 5.500207 7.201683 13.904156 6.285850 30 C 5.905943 5.406417 6.683359 13.777530 6.192904 31 C 4.901073 4.857247 5.358595 12.559021 5.422570 32 H 2.100242 2.150325 6.358951 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255717 5.040970 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926675 3.349461 7.712916 8.201049 37 H 6.922080 9.126783 4.072063 5.633705 8.127061 38 H 8.106202 10.337704 5.833591 3.491102 9.148739 39 H 6.621054 8.679481 4.888202 3.492274 7.483218 40 H 5.116795 7.208179 2.520872 5.645223 6.209134 41 H 4.180586 4.546507 4.919688 10.691036 4.575849 42 H 7.111258 6.225439 8.275001 14.905523 7.110305 43 H 6.702898 6.075390 7.445078 14.691178 6.961558 44 H 3.259874 3.955164 4.079745 10.964753 4.116327 45 H 2.521518 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634473 7.915122 3.468626 10.540273 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207149 4.782713 4.811489 3.912241 4.669195 18 C 6.670127 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958927 8.918264 8.913417 9.256382 20 C 7.387261 5.359611 5.275727 4.929672 5.473853 21 C 8.380404 6.405440 6.522594 6.142146 6.763097 22 C 9.260065 7.483856 7.588126 7.339697 7.878681 23 C 9.258145 7.670878 7.619603 7.537171 7.927589 24 C 8.369448 6.824724 6.587473 6.593314 6.867900 25 C 7.391681 5.626488 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399743 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125523 5.740509 5.870770 4.948528 5.668800 37 H 8.625972 6.562003 6.816691 6.309093 7.040205 38 H 10.099643 8.346847 8.550968 8.270926 8.856911 39 H 8.616791 7.279877 6.927649 7.069039 7.210619 40 H 6.838802 5.136501 4.613795 4.607238 4.787301 41 H 4.020800 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732749 4.175979 46 H 6.069884 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528002 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907648 7.160196 33 H 5.721095 7.615814 7.214213 11.288826 8.079673 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162681 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779969 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376303 5.132757 5.001094 9.872148 6.121539 45 H 2.554506 3.921231 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182293 8.565370 5.077944 47 H 2.689287 4.480343 4.393031 9.430392 5.579093 48 H 3.434349 5.703659 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702065 27 C 8.692680 9.599134 9.350888 8.127883 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844928 11.698455 10.508231 9.367741 30 C 10.322959 11.429230 11.445690 10.350138 9.120500 31 C 8.969677 10.099881 10.177891 9.134792 7.873258 32 H 7.943729 8.392728 8.114925 7.343016 6.834427 33 H 9.099066 10.063906 10.120567 9.215938 8.157953 34 H 5.100234 5.994696 5.839509 4.721667 3.527323 35 H 6.800816 8.069980 8.397360 7.540806 6.166299 36 H 2.928256 4.248903 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380563 6.398132 42 H 11.915973 12.911137 12.735729 11.524918 10.406440 43 H 11.054731 12.213205 12.312600 11.262878 10.000596 44 H 7.088372 8.245457 8.554780 7.776729 6.540895 45 H 5.419392 6.517957 6.812136 6.091196 4.901676 46 H 6.433012 7.420054 7.299396 6.144409 4.914540 47 H 6.774082 7.930514 8.086626 7.124357 5.812861 48 H 7.825883 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415535 7.178358 7.192359 33 H 3.149589 3.674732 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335307 9.139571 10.509390 11.159068 10.518862 38 H 10.049188 10.624146 12.009242 12.842797 12.380992 39 H 8.133333 8.164105 9.446238 10.582450 10.566438 40 H 5.880821 6.106247 7.444968 8.456421 8.301194 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437746 5.220764 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923650 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851142 8.754378 8.538573 5.212290 5.205247 37 H 9.142122 8.406979 9.278388 5.630298 6.814954 38 H 11.035559 9.153139 10.906507 7.019339 8.938882 39 H 9.428641 7.389017 9.489401 5.009769 8.078513 40 H 7.113401 6.462077 7.567480 2.739410 5.624328 41 H 3.368912 5.261421 4.239383 3.170841 4.520488 42 H 3.389608 7.958012 4.839476 6.929729 6.060680 43 H 2.135774 7.981635 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675758 3.642079 2.556318 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406776 6.246581 2.638702 3.062198 47 H 4.424134 8.587781 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305344 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314859 5.415122 42 H 11.087599 12.242188 13.914316 11.557598 9.474954 43 H 9.723909 11.167466 13.133752 11.531376 9.223001 44 H 6.023373 7.103481 9.054767 8.290121 6.096450 45 H 4.826325 5.526169 7.338632 6.660481 4.587241 46 H 5.802895 6.868018 8.444690 6.372255 4.036944 47 H 5.371057 6.958146 8.858611 7.544367 5.157885 48 H 6.700403 8.105631 9.917237 8.081469 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392854 6.056011 4.762065 4.404353 47 H 4.891466 6.869914 5.981671 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508707873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3162 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1349 734. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000039 0.000000678 0.000000239 2 9 0.000000308 0.000001115 0.000000681 3 9 -0.000000399 0.000000442 -0.000000079 4 8 -0.000000158 0.000000003 -0.000000178 5 7 0.000000710 -0.000000013 0.000000264 6 7 0.000000789 -0.000000634 0.000000353 7 7 0.000000810 -0.000000486 0.000000380 8 7 -0.000000230 0.000000013 -0.000000050 9 7 -0.000000441 -0.000002105 -0.000001152 10 6 0.000000897 -0.000000833 0.000000329 11 6 0.000000896 -0.000000017 0.000000550 12 6 0.000000487 0.000000098 0.000000375 13 6 0.000000069 0.000000396 0.000000144 14 6 -0.000000148 0.000000609 0.000000158 15 6 -0.000000585 0.000000822 -0.000000054 16 6 -0.000000139 0.000000464 0.000000050 17 6 0.000000020 0.000000223 0.000000019 18 6 -0.000000110 -0.000000136 -0.000000044 19 6 -0.000000368 -0.000001775 -0.000000970 20 6 -0.000000227 -0.000000505 -0.000000345 21 6 -0.000000038 -0.000000689 -0.000000421 22 6 -0.000000094 -0.000001110 -0.000000573 23 6 -0.000000399 -0.000001305 -0.000000774 24 6 -0.000000501 -0.000001158 -0.000000806 25 6 -0.000000430 -0.000000782 -0.000000526 26 6 0.000000025 0.000000549 0.000000231 27 6 -0.000000180 0.000000401 0.000000029 28 6 -0.000000218 0.000000582 0.000000148 29 6 -0.000000045 0.000000975 0.000000342 30 6 0.000000122 0.000001142 0.000000530 31 6 0.000000156 0.000000924 0.000000494 32 1 0.000000998 -0.000001099 0.000000205 33 1 0.000000928 0.000000196 0.000000732 34 1 -0.000000183 -0.000000161 -0.000000094 35 1 -0.000000030 0.000000934 0.000000359 36 1 0.000000006 0.000000188 0.000000100 37 1 0.000000075 -0.000000508 -0.000000160 38 1 -0.000000017 -0.000001241 -0.000000537 39 1 -0.000000620 -0.000001355 -0.000000947 40 1 -0.000000512 -0.000000623 -0.000000605 41 1 -0.000000306 0.000000117 -0.000000160 42 1 -0.000000093 0.000001121 0.000000401 43 1 0.000000226 0.000001432 0.000000745 44 1 0.000000625 0.000000466 0.000000576 45 1 0.000000506 0.000000047 0.000000387 46 1 -0.000000758 0.000000557 -0.000000276 47 1 -0.000000754 0.000001026 -0.000000071 48 1 -0.000000634 0.000001015 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 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 22 102 DE= 1.23D-11 DEPred=-8.63D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00175 0.00293 0.00318 0.00424 0.00499 Eigenvalues --- 0.00807 0.00969 0.01159 0.01467 0.01641 Eigenvalues --- 0.01810 0.01927 0.02050 0.02080 0.02084 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02298 0.02342 0.02421 Eigenvalues --- 0.02497 0.02546 0.03295 0.04701 0.04715 Eigenvalues --- 0.04941 0.05161 0.05520 0.05576 0.05597 Eigenvalues --- 0.05886 0.06103 0.06765 0.06957 0.07457 Eigenvalues --- 0.07833 0.08585 0.08654 0.09843 0.12835 Eigenvalues --- 0.15413 0.15624 0.15728 0.15933 0.15973 Eigenvalues --- 0.15996 0.16001 0.16003 0.16007 0.16023 Eigenvalues --- 0.16043 0.16136 0.16383 0.16837 0.18588 Eigenvalues --- 0.19071 0.19387 0.21054 0.22051 0.22187 Eigenvalues --- 0.22380 0.23115 0.23275 0.23456 0.23904 Eigenvalues --- 0.24099 0.24569 0.24763 0.25010 0.25075 Eigenvalues --- 0.25109 0.25347 0.25821 0.26391 0.26782 Eigenvalues --- 0.27901 0.29578 0.30080 0.31348 0.31802 Eigenvalues --- 0.33173 0.34183 0.34458 0.34511 0.34594 Eigenvalues --- 0.34732 0.34823 0.34898 0.35359 0.35421 Eigenvalues --- 0.35430 0.35487 0.35499 0.35534 0.35655 Eigenvalues --- 0.35897 0.35985 0.36123 0.37132 0.37526 Eigenvalues --- 0.40360 0.40622 0.41526 0.42464 0.42531 Eigenvalues --- 0.43027 0.44411 0.45514 0.46025 0.46762 Eigenvalues --- 0.46973 0.47060 0.47688 0.48018 0.48123 Eigenvalues --- 0.48475 0.49358 0.49468 0.51391 0.51905 Eigenvalues --- 0.52976 0.54320 0.54707 0.56675 0.59909 Eigenvalues --- 0.66549 0.68565 1.27373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.85228268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75462899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 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0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.538913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815511 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480684 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689362 12.625418 4.551742 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211888 11.969809 10 6 0 3.042725 11.808923 5.576654 11 6 0 1.465890 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050792 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691921 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359668 9.011268 25 6 0 1.327911 5.932763 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288724 1.978979 28 6 0 1.300805 9.718923 0.666419 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000726 11.864051 6.076386 33 1 0 0.809900 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029330 6.766380 10.479667 38 1 0 0.623683 5.733482 11.974792 39 1 0 3.196906 4.968995 8.608383 40 1 0 1.518700 5.986840 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109814 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261365 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441705 3.878007 5.595183 2.844826 0.000000 6 N 5.932556 5.178540 6.183392 3.081118 1.348558 7 N 7.627047 5.317496 5.639355 4.497266 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003077 10.162474 10 C 7.212736 5.836304 6.158332 4.061088 2.081102 11 C 6.590337 4.010526 5.247920 3.810315 1.344467 12 C 4.083891 3.009822 5.825651 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712528 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722175 10.823915 6.068070 7.047824 22 C 6.069151 9.946560 11.619017 6.954016 7.956433 23 C 6.759136 10.210597 11.197446 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133017 25 C 4.977817 7.982358 8.955256 4.460304 6.109933 26 C 5.261050 2.372395 3.624049 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000490 6.911405 6.799191 4.784354 3.123217 33 H 6.770904 3.402644 5.061333 4.301734 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844083 37 H 4.418990 8.735071 11.356053 6.572380 7.302778 38 H 6.765740 10.809866 12.668622 7.976309 8.807521 39 H 7.118184 9.739666 9.728024 5.785096 7.457364 40 H 4.922084 7.360944 7.943750 3.609398 5.608187 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146268 2.310781 6.150720 3.359431 2.072049 45 H 3.494614 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462105 4.386236 6.569879 3.940318 5.954645 48 H 4.608888 3.467647 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177869 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409502 2.965170 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549694 19 C 8.245466 10.393332 6.482126 1.162500 9.107810 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549678 8.800978 3.730699 4.829858 7.730483 22 C 7.272748 9.523516 4.875029 3.508366 8.346541 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365125 8.535546 4.248331 3.508818 7.347703 25 C 5.532561 7.729290 2.867772 4.830918 6.648220 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904158 6.285837 30 C 5.905933 5.406408 6.683360 13.777532 6.192891 31 C 4.901065 4.857240 5.358595 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661431 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040983 1.904535 8.155329 4.397427 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901059 8.926669 3.349461 7.712913 8.201049 37 H 6.922039 9.126735 4.072057 5.633705 8.127018 38 H 8.106176 10.337674 5.833587 3.491101 9.148712 39 H 6.621120 8.679560 4.888205 3.492273 7.483299 40 H 5.116868 7.208257 2.520878 5.645223 6.209215 41 H 4.180575 4.546516 4.919689 10.691038 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702889 6.075378 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208587 3.749924 46 H 5.635318 6.960769 2.985407 9.629142 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782705 4.811487 3.912241 4.669199 18 C 6.670128 4.379779 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256376 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380382 6.405418 6.522581 6.142142 6.763100 22 C 9.260050 7.483839 7.588116 7.339694 7.878682 23 C 9.258159 7.670880 7.619603 7.537170 7.927584 24 C 8.369489 6.824744 6.587485 6.593315 6.867890 25 C 7.391721 5.626510 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582786 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108420 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125513 5.740500 5.870767 4.948528 5.668804 37 H 8.625924 6.561963 6.816668 6.309085 7.040211 38 H 10.099612 8.346820 8.550952 8.270921 8.856914 39 H 8.616855 7.279910 6.927670 7.069043 7.210605 40 H 6.838869 5.136542 4.613822 4.607242 4.787284 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479463 7.760305 32 H 6.769544 7.948970 7.063362 8.907680 7.160213 33 H 5.721093 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685930 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866040 44 H 3.376297 5.132744 5.001086 9.872149 6.121533 45 H 2.554506 3.921223 3.532263 8.118611 4.475735 46 H 2.763838 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911984 6.702077 27 C 8.692669 9.599125 9.350889 8.127895 7.044134 28 C 10.075423 10.981998 10.709318 9.464472 8.405339 29 C 10.838693 11.844919 11.698456 10.508243 9.367752 30 C 10.322948 11.429221 11.445691 10.350149 9.120511 31 C 8.969666 10.099872 10.177891 9.134803 7.873270 32 H 7.943715 8.392722 8.114954 7.343078 6.834486 33 H 9.099042 10.063889 10.120577 9.215974 8.157988 34 H 5.100224 5.994688 5.839510 4.721679 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655638 7.380575 6.398146 42 H 11.915962 12.911128 12.735729 11.524929 10.406451 43 H 11.054720 12.213196 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554779 7.776745 6.540912 45 H 5.419367 6.517937 6.812135 6.091214 4.901697 46 H 6.433013 7.420053 7.299389 6.144395 4.914525 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815997 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178341 7.192345 33 H 3.149599 3.674750 4.083373 4.072523 3.594071 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049173 10.624131 12.009227 12.842782 12.380976 39 H 8.133354 8.164126 9.446258 10.582470 10.566458 40 H 5.880846 6.106273 7.444991 8.456443 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321366 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956012 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754382 8.538558 5.212288 5.205248 37 H 9.142100 8.406937 9.278339 5.630280 6.814946 38 H 11.035544 9.153113 10.906475 7.019327 8.938877 39 H 9.428660 7.389109 9.489460 5.009789 8.078518 40 H 7.113423 6.462165 7.567541 2.739443 5.624334 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095746 6.552526 4.572885 44 H 2.807001 5.154147 2.675751 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587782 6.821958 3.869894 2.512084 48 H 3.062223 7.870172 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314882 5.415149 42 H 11.087599 12.242168 13.914301 11.557618 9.474975 43 H 9.723906 11.167444 13.133737 11.531395 9.223021 44 H 6.023359 7.103438 9.054738 8.290150 6.096484 45 H 4.826317 5.526126 7.338602 6.660511 4.587281 46 H 5.802898 6.868023 8.444693 6.372237 4.036920 47 H 5.371065 6.958164 8.858623 7.544345 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986988 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550728 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507020633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3520 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3086 1610. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000136 0.000000617 0.000000358 2 9 0.000000389 0.000001075 0.000000693 3 9 -0.000000362 0.000000414 -0.000000092 4 8 -0.000000056 -0.000000112 -0.000000097 5 7 0.000000540 -0.000000169 0.000000571 6 7 0.000000752 -0.000000567 0.000000170 7 7 0.000001095 -0.000000464 0.000000473 8 7 -0.000000034 0.000000011 -0.000000161 9 7 -0.000000405 -0.000002132 -0.000001129 10 6 0.000000861 -0.000000699 0.000000288 11 6 0.000000900 -0.000000191 0.000000493 12 6 0.000000559 0.000000193 0.000000295 13 6 0.000000073 0.000000350 0.000000266 14 6 -0.000000137 0.000000596 0.000000153 15 6 -0.000000673 0.000000869 -0.000000040 16 6 -0.000000410 0.000000451 0.000000081 17 6 -0.000000127 0.000000269 -0.000000012 18 6 -0.000000193 -0.000000084 -0.000000076 19 6 -0.000000635 -0.000001584 -0.000001196 20 6 -0.000000191 -0.000000487 -0.000000461 21 6 -0.000000073 -0.000000760 -0.000000222 22 6 -0.000000051 -0.000001152 -0.000000586 23 6 -0.000000189 -0.000001433 -0.000000676 24 6 -0.000000490 -0.000001152 -0.000000639 25 6 -0.000000313 -0.000000744 -0.000000583 26 6 -0.000000020 0.000000570 0.000000179 27 6 -0.000000145 0.000000363 0.000000046 28 6 -0.000000269 0.000000656 0.000000053 29 6 -0.000000011 0.000000952 0.000000345 30 6 0.000000115 0.000001120 0.000000621 31 6 0.000000032 0.000000967 0.000000441 32 1 0.000000964 -0.000001105 0.000000194 33 1 0.000000896 0.000000264 0.000000672 34 1 -0.000000170 -0.000000082 -0.000000144 35 1 -0.000000004 0.000000999 0.000000352 36 1 -0.000000041 0.000000205 0.000000070 37 1 0.000000065 -0.000000569 -0.000000155 38 1 -0.000000070 -0.000001257 -0.000000561 39 1 -0.000000622 -0.000001307 -0.000000978 40 1 -0.000000476 -0.000000622 -0.000000582 41 1 -0.000000321 0.000000115 -0.000000128 42 1 -0.000000094 0.000001123 0.000000401 43 1 0.000000235 0.000001430 0.000000742 44 1 0.000000580 0.000000465 0.000000620 45 1 0.000000472 0.000000025 0.000000315 46 1 -0.000000720 0.000000554 -0.000000264 47 1 -0.000000725 0.000001029 -0.000000080 48 1 -0.000000636 0.000000993 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000049 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 22 103 DE= 3.91D-11 DEPred=-8.54D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00172 0.00287 0.00323 0.00411 0.00581 Eigenvalues --- 0.00798 0.00958 0.01148 0.01472 0.01641 Eigenvalues --- 0.01810 0.01928 0.02051 0.02080 0.02088 Eigenvalues --- 0.02139 0.02152 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02298 0.02351 0.02420 Eigenvalues --- 0.02498 0.02545 0.03275 0.04702 0.04716 Eigenvalues --- 0.04897 0.05179 0.05523 0.05575 0.05593 Eigenvalues --- 0.05855 0.06105 0.06766 0.06954 0.07470 Eigenvalues --- 0.07714 0.08579 0.08653 0.09831 0.12835 Eigenvalues --- 0.15408 0.15565 0.15736 0.15934 0.15977 Eigenvalues --- 0.15994 0.16001 0.16003 0.16007 0.16026 Eigenvalues --- 0.16042 0.16136 0.16419 0.16833 0.18483 Eigenvalues --- 0.19030 0.19379 0.21194 0.21985 0.22084 Eigenvalues --- 0.22334 0.23117 0.23257 0.23428 0.23905 Eigenvalues --- 0.24110 0.24566 0.24764 0.25013 0.25062 Eigenvalues --- 0.25110 0.25341 0.25824 0.26337 0.26801 Eigenvalues --- 0.27914 0.29592 0.30072 0.31368 0.31803 Eigenvalues --- 0.33166 0.34227 0.34448 0.34510 0.34590 Eigenvalues --- 0.34741 0.34821 0.34839 0.35359 0.35417 Eigenvalues --- 0.35422 0.35483 0.35501 0.35535 0.35642 Eigenvalues --- 0.35883 0.35981 0.36129 0.37092 0.37526 Eigenvalues --- 0.40302 0.40632 0.41522 0.42378 0.42472 Eigenvalues --- 0.43025 0.44390 0.45504 0.46022 0.46762 Eigenvalues --- 0.46976 0.47074 0.47694 0.48009 0.48125 Eigenvalues --- 0.48476 0.49335 0.49417 0.51305 0.51915 Eigenvalues --- 0.52928 0.54307 0.54655 0.56675 0.59922 Eigenvalues --- 0.66738 0.68429 1.27311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.56013192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72380039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11314 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28128 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00001 -0.00001 -1.55961 D15 2.57805 0.00000 0.00000 -0.00001 -0.00001 2.57803 D16 0.53801 -0.00000 0.00000 -0.00001 -0.00001 0.53799 D17 1.54226 -0.00000 0.00000 -0.00001 -0.00001 1.54224 D18 -0.60328 -0.00000 0.00000 -0.00002 -0.00002 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00002 -0.00002 -2.64334 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92864 -0.00000 0.00000 -0.00001 -0.00001 0.92863 D31 3.04468 0.00000 0.00000 -0.00001 -0.00001 3.04467 D32 -1.12490 -0.00000 0.00000 -0.00001 -0.00001 -1.12491 D33 3.05679 0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00000 -0.00000 -1.13812 D37 0.97793 0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01167 D49 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00746 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36329 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86643 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10478 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87563 0.00000 0.00000 0.00004 0.00004 2.87567 D74 -0.26699 0.00000 0.00000 0.00004 0.00004 -0.26694 D75 -0.28152 0.00000 0.00000 0.00005 0.00005 -0.28147 D76 2.85905 0.00000 0.00000 0.00005 0.00005 2.85910 D77 3.13089 -0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02886 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.845064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976954 6.695881 2 9 0 -1.993768 10.815519 2.800094 3 9 0 2.388000 9.358638 -0.035179 4 8 0 1.080970 8.426201 4.480683 5 7 0 1.111593 11.204812 5.090105 6 7 0 2.123541 10.932246 5.938797 7 7 0 2.689389 12.625393 4.551733 8 7 0 -0.489883 7.380831 6.490548 9 7 0 3.765746 4.211901 11.969811 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465916 12.211264 4.272119 12 6 0 -0.110280 10.434045 5.116551 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119367 3.456410 16 6 0 -1.476256 7.894448 5.808794 17 6 0 -2.183984 7.277411 8.050793 18 6 0 -0.864779 7.031656 7.769285 19 6 0 2.980462 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115475 6.359751 10.059213 22 6 0 0.815409 5.786026 10.908552 23 6 0 2.015124 5.281616 10.386992 24 6 0 2.268624 5.359726 9.011277 25 6 0 1.327936 5.932818 8.170693 26 6 0 0.069551 9.646427 2.735328 27 6 0 1.185949 9.288716 1.978975 28 6 0 1.300795 9.718913 0.666414 29 6 0 0.337342 10.504861 0.054682 30 6 0 -0.781146 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000734 11.864034 6.076399 33 1 0 0.809935 12.608156 3.509836 34 1 0 0.896687 7.978657 5.329823 35 1 0 -2.211443 8.977895 4.142849 36 1 0 -2.733970 7.070131 8.957617 37 1 0 -1.029376 6.766283 10.479658 38 1 0 0.623641 5.733393 11.974781 39 1 0 3.196952 4.969096 8.608396 40 1 0 1.518745 5.986933 7.104754 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461070 10.822328 -0.974533 43 1 0 -1.567676 11.481687 0.370863 44 1 0 -0.941759 11.084268 4.839886 45 1 0 -0.250782 10.109821 6.149147 46 1 0 -0.486063 6.498854 3.638394 47 1 0 -2.261379 6.517988 3.635961 48 1 0 -1.366081 7.427763 2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441712 3.878011 5.595187 2.844822 0.000000 6 N 5.932557 5.178544 6.183411 3.081122 1.348558 7 N 7.627056 5.317504 5.639352 4.497252 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375933 9 N 9.342717 12.683197 13.134187 9.003077 10.162464 10 C 7.212739 5.836311 6.158347 4.061084 2.081102 11 C 6.590350 4.010534 5.247907 3.810299 1.344467 12 C 4.083900 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262862 17 C 1.713002 6.334369 9.519322 4.972457 5.920386 18 C 2.540604 6.347053 8.769554 4.067628 5.338471 19 C 8.183046 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630077 9.466301 4.743877 6.049297 21 C 4.695143 8.722194 10.823930 6.068088 7.047861 22 C 6.069150 9.946576 11.619030 6.954031 7.956462 23 C 6.759138 10.210598 11.197446 6.756149 7.997351 24 C 6.292589 9.301207 9.891609 5.598221 7.132975 25 C 4.977820 7.982344 8.955240 4.460283 6.109889 26 C 5.261053 2.372395 3.624050 2.357579 3.009883 27 C 6.418432 3.621596 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142459 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602608 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911412 6.799214 4.784353 3.123217 33 H 6.770922 3.402652 5.061303 4.301714 2.134859 34 H 4.095728 4.775149 5.736865 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036193 6.844091 37 H 4.418988 8.735106 11.356081 6.572412 7.302847 38 H 6.765738 10.809890 12.668643 7.976333 8.807570 39 H 7.118188 9.739642 9.727995 5.785065 7.457295 40 H 4.922090 7.360916 7.943717 3.609353 5.608105 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433819 44 H 4.146283 2.310780 6.150720 3.359431 2.072051 45 H 3.494622 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471174 2.622920 5.177452 47 H 3.462094 4.386235 6.569877 3.940320 5.954645 48 H 4.608882 3.467644 4.877596 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432123 0.000000 9 N 9.177854 11.268242 7.627242 0.000000 10 C 1.320834 1.357194 5.737810 9.955383 0.000000 11 C 2.201402 1.321580 5.663890 11.337261 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286447 14 C 4.606665 5.891342 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357259 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031013 8.037045 2.305437 7.755987 7.346728 18 C 5.243600 7.367133 1.377548 6.858368 6.549689 19 C 8.245453 10.393310 6.482126 1.162500 9.107788 20 C 5.632266 7.869114 2.461146 5.389699 6.856534 21 C 6.549712 8.801015 3.730705 4.829857 7.730518 22 C 7.272775 9.523544 4.875033 3.508365 8.346568 23 C 7.192205 9.404039 5.085670 2.591193 8.173178 24 C 6.365073 8.535484 4.248329 3.508817 7.347639 25 C 5.532506 7.729229 2.867768 4.830918 6.648157 26 C 4.016768 4.363155 4.421263 11.334531 4.646432 27 C 4.388674 4.473570 5.177135 11.499835 4.768895 28 C 5.472396 5.046932 6.526384 12.812882 5.613640 29 C 6.164088 5.500205 7.201683 13.904158 6.285852 30 C 5.905945 5.406416 6.683360 13.777532 6.192905 31 C 4.901074 4.857246 5.358596 12.559023 5.422571 32 H 2.100242 2.150325 6.358952 9.661401 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255719 5.040968 1.904535 8.155329 4.397418 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901059 8.926678 3.349461 7.712917 8.201051 37 H 6.922106 9.126812 4.072067 5.633704 8.127090 38 H 8.106225 10.337729 5.833593 3.491101 9.148764 39 H 6.621037 8.679460 4.888200 3.492274 7.483198 40 H 5.116772 7.208153 2.520869 5.645222 6.209108 41 H 4.180591 4.546506 4.919687 10.691037 4.575852 42 H 7.111260 6.225437 8.275001 14.905525 7.110307 43 H 6.702899 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955165 4.079745 10.964755 4.116326 45 H 2.521515 4.186221 2.760636 9.208588 3.749921 46 H 5.635322 6.960760 2.985411 9.629151 6.663782 47 H 6.634474 7.915121 3.468626 10.540272 7.739108 48 H 6.076577 6.932346 4.175694 11.318304 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207152 4.782715 4.811490 3.912241 4.669194 18 C 6.670130 4.379785 4.263670 3.667413 4.342862 19 C 10.375934 8.958930 8.918265 8.913417 9.256382 20 C 7.387265 5.359614 5.275729 4.929672 5.473853 21 C 8.380421 6.405452 6.522601 6.142148 6.763095 22 C 9.260080 7.483867 7.588132 7.339699 7.878679 23 C 9.258148 7.670881 7.619604 7.537172 7.927589 24 C 8.369440 6.824719 6.587470 6.593313 6.867902 25 C 7.391670 5.626482 5.332365 5.231771 5.558160 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725342 3.582787 2.532741 3.619712 3.661234 28 C 4.386364 4.722951 3.806979 4.766705 4.653704 29 C 4.687459 5.082116 4.350931 5.121833 5.092829 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659672 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211451 6.628631 7.627908 33 H 1.081161 2.855710 3.586411 4.860486 5.904843 34 H 4.399741 2.662405 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125526 5.740510 5.870770 4.948527 5.668799 37 H 8.625998 6.562023 6.816703 6.309097 7.040202 38 H 10.099665 8.346862 8.550977 8.270928 8.856908 39 H 8.616773 7.279866 6.927642 7.069038 7.210622 40 H 6.838779 5.136485 4.613784 4.607235 4.787306 41 H 4.020797 3.824282 2.724741 3.859921 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056874 43 H 4.995474 5.073767 4.697688 5.095533 5.347041 44 H 2.718340 1.091187 2.188493 2.809741 4.220780 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863166 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025654 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158131 3.762431 2.485271 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538314 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479463 7.760307 32 H 6.769538 7.948967 7.063353 8.907652 7.160200 33 H 5.721095 7.615818 7.214216 11.288829 8.079676 34 H 2.422264 4.169646 3.154448 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685933 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376303 5.132758 5.001096 9.872150 6.121541 45 H 2.554507 3.921234 3.532271 8.118613 4.475742 46 H 2.763839 4.791487 4.182292 8.565370 5.077943 47 H 2.689287 4.480341 4.393030 9.430390 5.579092 48 H 3.434349 5.703658 5.399135 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029680 9.069763 9.021352 7.911969 6.702061 27 C 8.692685 9.599140 9.350889 8.127879 7.044117 28 C 10.075439 10.982012 10.709319 9.464457 8.405323 29 C 10.838710 11.844934 11.698456 10.508228 9.367737 30 C 10.322965 11.429236 11.445692 10.350135 9.120497 31 C 8.969684 10.099888 10.177893 9.134789 7.873255 32 H 7.943747 8.392746 8.114930 7.343006 6.834416 33 H 9.099081 10.063920 10.120570 9.215929 8.157943 34 H 5.100241 5.994702 5.839511 4.721664 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655638 7.380559 6.398127 42 H 11.915978 12.911142 12.735730 11.524915 10.406436 43 H 11.054738 12.213212 12.312602 11.262875 10.000593 44 H 7.088383 8.245466 8.554783 7.776724 6.540889 45 H 5.419405 6.517968 6.812138 6.091190 4.901669 46 H 6.433009 7.420051 7.299396 6.144411 4.914543 47 H 6.774076 7.930509 8.086625 7.124361 5.812865 48 H 7.825881 8.928165 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598585 6.415540 7.178361 7.192361 33 H 3.149583 3.674724 4.083346 4.072504 3.594062 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294787 8.305981 9.593718 10.024599 9.210834 37 H 8.335318 9.139581 10.509400 11.159078 10.518873 38 H 10.049196 10.624154 12.009250 12.842805 12.381000 39 H 8.133326 8.164097 9.446230 10.582443 10.566432 40 H 5.880811 6.106237 7.444958 8.456412 8.301186 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732263 5.437746 5.220764 47 H 4.003936 4.722986 5.634999 5.956011 5.401824 48 H 2.662817 3.187497 3.923649 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460275 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028781 4.975152 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851143 8.754379 8.538577 5.212291 5.205247 37 H 9.142133 8.407007 9.278414 5.630308 6.814959 38 H 11.035568 9.153166 10.906528 7.019347 8.938885 39 H 9.428634 7.388995 9.489383 5.009763 8.078510 40 H 7.113392 6.462051 7.567459 2.739398 5.624325 41 H 3.368912 5.261426 4.239375 3.170840 4.520487 42 H 3.389608 7.958015 4.839469 6.929728 6.060681 43 H 2.135774 7.981636 4.095745 6.552526 4.572886 44 H 2.807000 5.154147 2.675761 3.642079 2.556319 45 H 4.104641 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246576 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062221 7.870180 5.725851 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801076 10.081911 7.314851 5.415110 42 H 11.087599 12.242199 13.914324 11.557591 9.474946 43 H 9.723909 11.167477 13.133761 11.531370 9.222993 44 H 6.023373 7.103499 9.054781 8.290110 6.096435 45 H 4.826328 5.526191 7.338648 6.660468 4.587223 46 H 5.802894 6.868013 8.444686 6.372259 4.036951 47 H 5.371055 6.958137 8.858603 7.544373 5.157895 48 H 6.700402 8.105628 9.917235 8.081471 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562540 7.194527 6.083157 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404353 47 H 4.891465 6.869914 5.981671 4.903238 4.822849 48 H 3.550729 5.128709 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507892961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000031 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3130 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3140 760. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000051 0.000000632 0.000000283 2 9 0.000000318 0.000001092 0.000000698 3 9 -0.000000401 0.000000450 -0.000000096 4 8 -0.000000124 -0.000000028 -0.000000304 5 7 0.000000518 -0.000000114 0.000000302 6 7 0.000000875 -0.000000584 0.000000342 7 7 0.000000879 -0.000000528 0.000000440 8 7 -0.000000316 0.000000055 -0.000000179 9 7 -0.000000555 -0.000002036 -0.000001259 10 6 0.000000888 -0.000000803 0.000000274 11 6 0.000000947 -0.000000009 0.000000633 12 6 0.000000557 0.000000022 0.000000318 13 6 0.000000127 0.000000520 0.000000169 14 6 -0.000000130 0.000000552 0.000000180 15 6 -0.000000575 0.000000842 -0.000000018 16 6 -0.000000017 0.000000427 0.000000093 17 6 -0.000000056 0.000000278 0.000000011 18 6 -0.000000127 -0.000000152 0.000000002 19 6 -0.000000118 -0.000001925 -0.000000745 20 6 -0.000000199 -0.000000518 -0.000000305 21 6 -0.000000079 -0.000000654 -0.000000481 22 6 -0.000000123 -0.000001094 -0.000000602 23 6 -0.000000462 -0.000001279 -0.000000757 24 6 -0.000000550 -0.000001118 -0.000000921 25 6 -0.000000435 -0.000000790 -0.000000555 26 6 0.000000005 0.000000553 0.000000232 27 6 -0.000000149 0.000000381 0.000000019 28 6 -0.000000250 0.000000582 0.000000172 29 6 -0.000000015 0.000000988 0.000000309 30 6 0.000000143 0.000001121 0.000000541 31 6 0.000000111 0.000000940 0.000000502 32 1 0.000000971 -0.000001090 0.000000184 33 1 0.000000893 0.000000231 0.000000683 34 1 -0.000000209 -0.000000188 0.000000020 35 1 -0.000000049 0.000000975 0.000000333 36 1 0.000000036 0.000000170 0.000000107 37 1 0.000000082 -0.000000495 -0.000000163 38 1 -0.000000008 -0.000001245 -0.000000503 39 1 -0.000000594 -0.000001374 -0.000000939 40 1 -0.000000523 -0.000000625 -0.000000605 41 1 -0.000000313 0.000000131 -0.000000155 42 1 -0.000000090 0.000001114 0.000000411 43 1 0.000000215 0.000001432 0.000000751 44 1 0.000000608 0.000000494 0.000000523 45 1 0.000000494 0.000000054 0.000000409 46 1 -0.000000759 0.000000573 -0.000000277 47 1 -0.000000762 0.000001017 -0.000000073 48 1 -0.000000628 0.000001022 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000048 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 22 104 DE= -3.77D-11 DEPred=-1.85D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00173 0.00299 0.00318 0.00430 0.00498 Eigenvalues --- 0.00814 0.00968 0.01151 0.01471 0.01641 Eigenvalues --- 0.01810 0.01927 0.02052 0.02080 0.02083 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02195 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02298 0.02348 0.02421 Eigenvalues --- 0.02498 0.02550 0.03282 0.04703 0.04717 Eigenvalues --- 0.04944 0.05158 0.05526 0.05576 0.05598 Eigenvalues --- 0.05871 0.06102 0.06764 0.06958 0.07458 Eigenvalues --- 0.07808 0.08585 0.08654 0.09845 0.12834 Eigenvalues --- 0.15386 0.15617 0.15724 0.15935 0.15973 Eigenvalues --- 0.15996 0.16001 0.16003 0.16007 0.16026 Eigenvalues --- 0.16043 0.16135 0.16374 0.16842 0.18578 Eigenvalues --- 0.19052 0.19384 0.21088 0.22053 0.22199 Eigenvalues --- 0.22394 0.23120 0.23271 0.23454 0.23903 Eigenvalues --- 0.24118 0.24576 0.24765 0.25015 0.25070 Eigenvalues --- 0.25109 0.25343 0.25821 0.26446 0.26800 Eigenvalues --- 0.27903 0.29590 0.30092 0.31353 0.31826 Eigenvalues --- 0.33206 0.34195 0.34452 0.34510 0.34588 Eigenvalues --- 0.34738 0.34820 0.34854 0.35360 0.35421 Eigenvalues --- 0.35428 0.35484 0.35498 0.35535 0.35653 Eigenvalues --- 0.35887 0.35986 0.36133 0.37128 0.37521 Eigenvalues --- 0.40394 0.40608 0.41551 0.42463 0.42522 Eigenvalues --- 0.43031 0.44428 0.45518 0.46027 0.46754 Eigenvalues --- 0.46972 0.47108 0.47686 0.48009 0.48122 Eigenvalues --- 0.48485 0.49287 0.49533 0.51314 0.52076 Eigenvalues --- 0.52957 0.54340 0.54702 0.56669 0.59891 Eigenvalues --- 0.66670 0.68268 1.27418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.08703545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73289516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 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2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.646517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388012 9.358654 -0.035172 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625417 4.551740 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765740 4.211889 11.969810 10 6 0 3.042726 11.808922 5.576653 11 6 0 1.465891 12.211281 4.272131 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894441 5.808790 17 6 0 -2.183981 7.277412 8.050792 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115452 6.359799 10.059218 22 6 0 0.815431 5.786071 10.908557 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268599 5.359672 9.011269 25 6 0 1.327913 5.932766 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894113 10.438532 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809902 12.608176 3.509858 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029332 6.766374 10.479666 38 1 0 0.623681 5.733477 11.974792 39 1 0 3.196908 4.969001 8.608384 40 1 0 1.518703 5.986845 7.104740 41 1 0 1.958577 8.674417 2.424219 42 1 0 0.461079 10.822337 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941766 11.084259 4.839890 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366064 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932557 5.178540 6.183393 3.081119 1.348558 7 N 7.627048 5.317495 5.639355 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134188 9.003077 10.162473 10 C 7.212737 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247919 3.810314 1.344467 12 C 4.083891 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235306 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956435 23 C 6.759136 10.210597 11.197446 6.756149 7.997357 24 C 6.292586 9.301219 9.891623 5.598237 7.133014 25 C 4.977817 7.982358 8.955255 4.460303 6.109931 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911405 6.799192 4.784354 3.123217 33 H 6.770905 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844084 37 H 4.418990 8.735073 11.356055 6.572382 7.302782 38 H 6.765740 10.809867 12.668623 7.976311 8.807524 39 H 7.118184 9.739664 9.728022 5.785094 7.457360 40 H 4.922084 7.360942 7.943748 3.609395 5.608182 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310781 6.150721 3.359431 2.072050 45 H 3.494616 3.840858 6.765598 2.718807 2.043684 46 H 4.204256 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386236 6.569879 3.940318 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925861 3.169078 10.357253 6.777161 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549680 8.800981 3.730700 4.829857 7.730486 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365123 8.535543 4.248331 3.508817 7.347700 25 C 5.532558 7.729287 2.867772 4.830918 6.648217 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473574 5.177135 11.499835 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613626 29 C 6.164073 5.500200 7.201683 13.904158 6.285837 30 C 5.905933 5.406408 6.683360 13.777532 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255723 5.040983 1.904535 8.155329 4.397427 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901060 8.926670 3.349461 7.712913 8.201050 37 H 6.922043 9.126740 4.072057 5.633705 8.127022 38 H 8.106179 10.337677 5.833587 3.491101 9.148715 39 H 6.621116 8.679554 4.888205 3.492273 7.483294 40 H 5.116863 7.208251 2.520877 5.645223 6.209209 41 H 4.180576 4.546515 4.919688 10.691038 4.575844 42 H 7.111245 6.225431 8.275001 14.905525 7.110290 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079742 10.964753 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076570 6.932348 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782706 4.811487 3.912241 4.669199 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375948 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380385 6.405419 6.522582 6.142142 6.763099 22 C 9.260052 7.483841 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927584 24 C 8.369487 6.824742 6.587484 6.593315 6.867890 25 C 7.391718 5.626508 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625928 6.561967 6.816670 6.309086 7.040210 38 H 10.099616 8.346822 8.550954 8.270921 8.856914 39 H 8.616851 7.279907 6.927668 7.069043 7.210606 40 H 6.838864 5.136539 4.613820 4.607242 4.787285 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769544 7.948971 7.063362 8.907679 7.160214 33 H 5.721093 7.615803 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092793 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001087 9.872148 6.121533 45 H 2.554507 3.921224 3.532264 8.118610 4.475735 46 H 2.763838 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911983 6.702076 27 C 8.692670 9.599126 9.350889 8.127894 7.044133 28 C 10.075423 10.981999 10.709318 9.464471 8.405338 29 C 10.838694 11.844920 11.698455 10.508242 9.367751 30 C 10.322949 11.429222 11.445691 10.350148 9.120510 31 C 8.969667 10.099873 10.177891 9.134802 7.873269 32 H 7.943718 8.392724 8.114953 7.343075 6.834482 33 H 9.099044 10.063890 10.120577 9.215971 8.157986 34 H 5.100225 5.994689 5.839510 4.721678 3.527336 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655638 7.380574 6.398145 42 H 11.915963 12.911129 12.735729 11.524928 10.406451 43 H 11.054721 12.213197 12.312601 11.262887 10.000606 44 H 7.088349 8.245438 8.554778 7.776743 6.540910 45 H 5.419369 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299389 6.144396 4.914527 47 H 6.774091 7.930520 8.086623 7.124344 5.812847 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192345 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139553 10.509372 11.159049 10.518843 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133352 8.164124 9.446257 10.582469 10.566456 40 H 5.880843 6.106271 7.444989 8.456441 8.301213 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028789 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754383 8.538560 5.212289 5.205248 37 H 9.142101 8.406942 9.278343 5.630281 6.814947 38 H 11.035545 9.153117 10.906478 7.019328 8.938877 39 H 9.428658 7.389103 9.489455 5.009788 8.078518 40 H 7.113421 6.462159 7.567536 2.739440 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807001 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062223 7.870173 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305358 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314880 5.415147 42 H 11.087599 12.242170 13.914302 11.557616 9.474974 43 H 9.723907 11.167446 13.133738 11.531393 9.223019 44 H 6.023360 7.103441 9.054739 8.290147 6.096481 45 H 4.826318 5.526129 7.338604 6.660508 4.587277 46 H 5.802897 6.868023 8.444692 6.372238 4.036922 47 H 5.371065 6.958163 8.858622 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081456 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490490 6.392860 6.056016 4.762065 4.404353 47 H 4.891466 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507040863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000029 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2789 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1614 1396. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000000627 0.000000381 2 9 0.000000406 0.000001066 0.000000695 3 9 -0.000000351 0.000000408 -0.000000100 4 8 -0.000000070 -0.000000128 -0.000000072 5 7 0.000000715 -0.000000251 0.000000778 6 7 0.000000569 -0.000000479 -0.000000058 7 7 0.000001285 -0.000000324 0.000000443 8 7 -0.000000116 0.000000025 -0.000000166 9 7 -0.000000514 -0.000002068 -0.000001229 10 6 0.000000826 -0.000000816 0.000000402 11 6 0.000000645 -0.000000369 0.000000503 12 6 0.000000668 0.000000303 0.000000293 13 6 0.000000083 0.000000356 0.000000287 14 6 -0.000000152 0.000000592 0.000000142 15 6 -0.000000683 0.000000878 -0.000000037 16 6 -0.000000261 0.000000383 0.000000159 17 6 -0.000000144 0.000000268 0.000000015 18 6 -0.000000155 -0.000000048 -0.000000206 19 6 -0.000000243 -0.000001818 -0.000000840 20 6 -0.000000180 -0.000000499 -0.000000439 21 6 -0.000000107 -0.000000744 -0.000000266 22 6 -0.000000244 -0.000001070 -0.000000527 23 6 -0.000000311 -0.000001362 -0.000000797 24 6 -0.000000481 -0.000001121 -0.000000855 25 6 -0.000000354 -0.000000711 -0.000000616 26 6 -0.000000041 0.000000575 0.000000169 27 6 -0.000000151 0.000000357 0.000000064 28 6 -0.000000272 0.000000664 0.000000042 29 6 -0.000000017 0.000000961 0.000000338 30 6 0.000000113 0.000001113 0.000000646 31 6 0.000000030 0.000000956 0.000000435 32 1 0.000001000 -0.000001085 0.000000195 33 1 0.000000895 0.000000307 0.000000631 34 1 -0.000000168 -0.000000060 -0.000000170 35 1 -0.000000007 0.000001010 0.000000343 36 1 -0.000000044 0.000000203 0.000000067 37 1 0.000000084 -0.000000580 -0.000000150 38 1 -0.000000052 -0.000001273 -0.000000512 39 1 -0.000000579 -0.000001331 -0.000000964 40 1 -0.000000472 -0.000000630 -0.000000550 41 1 -0.000000323 0.000000116 -0.000000127 42 1 -0.000000091 0.000001121 0.000000399 43 1 0.000000236 0.000001429 0.000000742 44 1 0.000000568 0.000000447 0.000000618 45 1 0.000000461 0.000000030 0.000000273 46 1 -0.000000717 0.000000556 -0.000000262 47 1 -0.000000725 0.000001026 -0.000000082 48 1 -0.000000635 0.000000990 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000055 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 22 105 DE= 4.55D-13 DEPred=-1.65D-11 R=-2.76D-02 Trust test=-2.76D-02 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00174 0.00286 0.00325 0.00411 0.00597 Eigenvalues --- 0.00799 0.00958 0.01147 0.01474 0.01643 Eigenvalues --- 0.01810 0.01926 0.02048 0.02079 0.02080 Eigenvalues --- 0.02139 0.02153 0.02174 0.02190 0.02195 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02298 0.02355 0.02421 Eigenvalues --- 0.02498 0.02544 0.03273 0.04702 0.04717 Eigenvalues --- 0.04887 0.05177 0.05524 0.05575 0.05593 Eigenvalues --- 0.05845 0.06105 0.06762 0.06947 0.07471 Eigenvalues --- 0.07699 0.08587 0.08658 0.09832 0.12838 Eigenvalues --- 0.15422 0.15579 0.15748 0.15939 0.15981 Eigenvalues --- 0.15995 0.16001 0.16003 0.16008 0.16026 Eigenvalues --- 0.16046 0.16137 0.16407 0.16849 0.18457 Eigenvalues --- 0.19052 0.19369 0.21217 0.21928 0.22071 Eigenvalues --- 0.22335 0.23116 0.23265 0.23428 0.23901 Eigenvalues --- 0.24127 0.24542 0.24766 0.25015 0.25057 Eigenvalues --- 0.25112 0.25341 0.25824 0.26393 0.26819 Eigenvalues --- 0.27913 0.29590 0.30089 0.31408 0.31821 Eigenvalues --- 0.33172 0.34223 0.34432 0.34507 0.34587 Eigenvalues --- 0.34733 0.34771 0.34848 0.35360 0.35419 Eigenvalues --- 0.35424 0.35487 0.35499 0.35543 0.35628 Eigenvalues --- 0.35842 0.35980 0.36121 0.37085 0.37494 Eigenvalues --- 0.40307 0.40602 0.41556 0.42454 0.42515 Eigenvalues --- 0.43023 0.44404 0.45517 0.45933 0.46715 Eigenvalues --- 0.46977 0.47066 0.47709 0.48003 0.48125 Eigenvalues --- 0.48471 0.49264 0.49376 0.51282 0.52029 Eigenvalues --- 0.52919 0.54305 0.54608 0.56674 0.59922 Eigenvalues --- 0.66754 0.68137 1.27440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.29943247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73572412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -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 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.069040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815519 2.800093 3 9 0 2.387998 9.358636 -0.035180 4 8 0 1.080969 8.426202 4.480683 5 7 0 1.111594 11.204811 5.090106 6 7 0 2.123538 10.932246 5.938801 7 7 0 2.689394 12.625389 4.551735 8 7 0 -0.489883 7.380832 6.490548 9 7 0 3.765747 4.211902 11.969810 10 6 0 3.042737 11.808906 5.576663 11 6 0 1.465920 12.211261 4.272118 12 6 0 -0.110280 10.434047 5.116550 13 6 0 -0.055154 9.193708 4.184744 14 6 0 -1.353016 8.343201 4.379388 15 6 0 -1.366648 7.119368 3.456410 16 6 0 -1.476257 7.894449 5.808795 17 6 0 -2.183983 7.277411 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115477 6.359747 10.059212 22 6 0 0.815407 5.786022 10.908551 23 6 0 2.015125 5.281617 10.386991 24 6 0 2.268627 5.359732 9.011277 25 6 0 1.327939 5.932824 8.170694 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185947 9.288716 1.978975 28 6 0 1.300794 9.718912 0.666413 29 6 0 0.337341 10.504859 0.054680 30 6 0 -0.781147 10.868671 0.796916 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000733 11.864031 6.076406 33 1 0 0.809943 12.608152 3.509833 34 1 0 0.896686 7.978658 5.329823 35 1 0 -2.211444 8.977896 4.142850 36 1 0 -2.733969 7.070131 8.957617 37 1 0 -1.029380 6.766274 10.479657 38 1 0 0.623637 5.733384 11.974780 39 1 0 3.196957 4.969105 8.608397 40 1 0 1.518749 5.986942 7.104755 41 1 0 1.958567 8.674408 2.424214 42 1 0 0.461069 10.822326 -0.974534 43 1 0 -1.567677 11.481686 0.370862 44 1 0 -0.941758 11.084271 4.839885 45 1 0 -0.250784 10.109823 6.149146 46 1 0 -0.486064 6.498854 3.638394 47 1 0 -2.261380 6.517989 3.635962 48 1 0 -1.366083 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917008 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792783 0.000000 5 N 5.441712 3.878013 5.595187 2.844820 0.000000 6 N 5.932554 5.178546 6.183416 3.081123 1.348557 7 N 7.627056 5.317508 5.639353 4.497249 2.190282 8 N 2.553689 5.261009 7.401286 2.756797 4.375932 9 N 9.342718 12.683198 13.134187 9.003077 10.162463 10 C 7.212737 5.836314 6.158351 4.061083 2.081102 11 C 6.590351 4.010537 5.247906 3.810296 1.344467 12 C 4.083901 3.009821 5.825652 2.419678 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225253 7.157398 2.930195 4.262861 17 C 1.713002 6.334370 9.519321 4.972457 5.920386 18 C 2.540604 6.347054 8.769553 4.067628 5.338470 19 C 8.183047 11.567441 12.235305 7.969157 9.163719 20 C 3.979620 7.630078 9.466300 4.743877 6.049296 21 C 4.695143 8.722196 10.823931 6.068090 7.047863 22 C 6.069150 9.946578 11.619030 6.954033 7.956464 23 C 6.759138 10.210599 11.197445 6.756149 7.997350 24 C 6.292589 9.301207 9.891606 5.598219 7.132970 25 C 4.977820 7.982344 8.955237 4.460282 6.109884 26 C 5.261053 2.372395 3.624050 2.357579 3.009884 27 C 6.418431 3.621596 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835695 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602608 1.352604 4.066225 3.684738 3.674170 32 H 8.000487 6.911415 6.799220 4.784352 3.123217 33 H 6.770925 3.402655 5.061297 4.301710 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843760 2.286315 6.225413 3.355366 4.110842 36 H 2.447637 7.245063 10.599161 6.036193 6.844091 37 H 4.418987 8.735110 11.356083 6.572414 7.302852 38 H 6.765738 10.809893 12.668644 7.976335 8.807573 39 H 7.118188 9.739640 9.727991 5.785063 7.457288 40 H 4.922091 7.360914 7.943713 3.609348 5.608096 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364793 2.554701 4.507724 5.765582 5.433822 44 H 4.146285 2.310780 6.150719 3.359431 2.072051 45 H 3.494622 3.840854 6.765600 2.718808 2.043683 46 H 4.204251 4.648604 5.471173 2.622921 5.177452 47 H 3.462093 4.386235 6.569876 3.940321 5.954644 48 H 4.608882 3.467644 4.877596 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432121 0.000000 9 N 9.177851 11.268237 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955378 0.000000 11 C 2.201402 1.321580 5.663889 11.337258 2.085684 12 C 2.431922 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409497 2.965171 10.001247 4.286448 14 C 4.606664 5.891342 2.475509 10.044097 5.724267 15 C 5.734257 6.925856 3.169081 10.357259 6.777162 16 C 4.712074 6.427646 1.304424 8.888075 5.983157 17 C 6.031010 8.037044 2.305437 7.755987 7.346725 18 C 5.243597 7.367130 1.377548 6.858368 6.549686 19 C 8.245450 10.393306 6.482127 1.162500 9.107783 20 C 5.632262 7.869111 2.461146 5.389699 6.856530 21 C 6.549712 8.801016 3.730705 4.829857 7.730517 22 C 7.272775 9.523544 4.875034 3.508366 8.346566 23 C 7.192202 9.404034 5.085670 2.591194 8.173173 24 C 6.365067 8.535475 4.248329 3.508818 7.347630 25 C 5.532499 7.729221 2.867768 4.830918 6.648148 26 C 4.016770 4.363156 4.421263 11.334532 4.646434 27 C 4.388678 4.473570 5.177134 11.499835 4.768898 28 C 5.472400 5.046934 6.526384 12.812882 5.613644 29 C 6.164092 5.500208 7.201683 13.904158 6.285857 30 C 5.905948 5.406420 6.683360 13.777533 6.192909 31 C 4.901077 4.857249 5.358596 12.559023 5.422574 32 H 2.100242 2.150325 6.358948 9.661394 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255719 5.040965 1.904534 8.155329 4.397416 35 H 5.083011 6.122875 3.320554 10.940879 6.138148 36 H 6.901055 8.926677 3.349461 7.712918 8.201047 37 H 6.922109 9.126816 4.072067 5.633704 8.127092 38 H 8.106227 10.337731 5.833593 3.491101 9.148765 39 H 6.621029 8.679448 4.888200 3.492274 7.483186 40 H 5.116762 7.208141 2.520869 5.645223 6.209096 41 H 4.180595 4.546505 4.919686 10.691037 4.575854 42 H 7.111265 6.225441 8.275001 14.905524 7.110312 43 H 6.702902 6.075393 7.445079 14.691181 6.961563 44 H 3.259873 3.955166 4.079747 10.964757 4.116326 45 H 2.521514 4.186220 2.760637 9.208590 3.749920 46 H 5.635323 6.960758 2.985411 9.629151 6.663781 47 H 6.634474 7.915121 3.468626 10.540272 7.739108 48 H 6.076578 6.932347 4.175695 11.318305 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380374 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883553 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207153 4.782717 4.811490 3.912241 4.669194 18 C 6.670129 4.379786 4.263670 3.667413 4.342862 19 C 10.375932 8.958931 8.918266 8.913418 9.256382 20 C 7.387263 5.359616 5.275729 4.929672 5.473852 21 C 8.380423 6.405456 6.522603 6.142149 6.763094 22 C 9.260081 7.483871 7.588134 7.339700 7.878679 23 C 9.258146 7.670883 7.619605 7.537172 7.927589 24 C 8.369433 6.824718 6.587469 6.593313 6.867903 25 C 7.391664 5.626480 5.332364 5.231771 5.558161 26 C 3.299992 2.514539 1.523586 2.534764 2.994771 27 C 3.725340 3.582787 2.532741 3.619712 3.661233 28 C 4.386363 4.722951 3.806979 4.766705 4.653704 29 C 4.687460 5.082116 4.350931 5.121833 5.092828 30 C 4.350735 4.392972 3.848370 4.420311 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457198 5.211452 6.628630 7.627908 33 H 1.081161 2.855711 3.586409 4.860486 5.904842 34 H 4.399738 2.662405 1.921861 2.469287 3.061166 35 H 4.898404 2.735572 2.167467 1.093475 2.153836 36 H 8.125527 5.740512 5.870770 4.948527 5.668798 37 H 8.626004 6.562029 6.816706 6.309098 7.040200 38 H 10.099669 8.346867 8.550979 8.270929 8.856907 39 H 8.616764 7.279863 6.927640 7.069037 7.210623 40 H 6.838769 5.136481 4.613781 4.607234 4.787308 41 H 4.020794 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056874 43 H 4.995477 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091384 2.176330 2.732748 4.175979 46 H 6.069880 4.220415 2.783239 2.168477 1.092512 47 H 6.834530 4.706897 3.511134 2.170070 1.092905 48 H 5.863165 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755405 27 C 4.868145 7.229713 6.544271 10.511038 7.359234 28 C 6.122480 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538314 30 C 5.869251 8.214855 7.958869 12.718921 9.087943 31 C 4.528004 6.853197 6.606906 11.479464 7.760308 32 H 6.769536 7.948963 7.063348 8.907645 7.160194 33 H 5.721095 7.615820 7.214217 11.288827 8.079676 34 H 2.422264 4.169646 3.154448 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632055 2.674495 3.407323 40 H 3.779967 4.033674 2.685933 4.590964 2.151840 41 H 4.884848 7.125357 6.264159 9.745234 6.892267 42 H 7.638013 10.050834 9.621923 13.914191 10.608679 43 H 6.515194 8.777079 8.662187 13.614419 9.866043 44 H 3.376306 5.132761 5.001099 9.872153 6.121543 45 H 2.554507 3.921234 3.532272 8.118615 4.475743 46 H 2.763839 4.791487 4.182291 8.565370 5.077943 47 H 2.689287 4.480340 4.393029 9.430391 5.579092 48 H 3.434349 5.703658 5.399135 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029682 9.069764 9.021352 7.911968 6.702059 27 C 8.692687 9.599140 9.350889 8.127877 7.044115 28 C 10.075440 10.982013 10.709318 9.464455 8.405321 29 C 10.838711 11.844935 11.698456 10.508227 9.367735 30 C 10.322967 11.429238 11.445692 10.350134 9.120495 31 C 8.969686 10.099889 10.177893 9.134788 7.873254 32 H 7.943745 8.392743 8.114923 7.342995 6.834405 33 H 9.099085 10.063922 10.120568 9.215923 8.157938 34 H 5.100242 5.994703 5.839511 4.721663 3.527316 35 H 6.800819 8.069982 8.397361 7.540805 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035130 8.655637 7.380557 6.398125 42 H 11.915980 12.911144 12.735730 11.524913 10.406435 43 H 11.054741 12.213214 12.312603 11.262874 10.000592 44 H 7.088388 8.245471 8.554785 7.776724 6.540888 45 H 5.419409 6.517972 6.812140 6.091190 4.901668 46 H 6.433008 7.420050 7.299396 6.144412 4.914544 47 H 6.774075 7.930508 8.086626 7.124362 5.812867 48 H 7.825881 8.928165 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615583 5.598590 6.415545 7.178367 7.192366 33 H 3.149580 3.674719 4.083342 4.072501 3.594061 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294787 8.305981 9.593718 10.024599 9.210835 37 H 8.335321 9.139584 10.509402 11.159081 10.518877 38 H 10.049199 10.624156 12.009252 12.842808 12.381003 39 H 8.133324 8.164094 9.446227 10.582440 10.566429 40 H 5.880808 6.106233 7.444954 8.456409 8.301183 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651386 4.732262 5.437745 5.220764 47 H 4.003935 4.722986 5.634999 5.956010 5.401824 48 H 2.662817 3.187497 3.923648 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028779 4.975149 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851143 8.754375 8.538580 5.212290 5.205246 37 H 9.142136 8.407008 9.278421 5.630311 6.814960 38 H 11.035571 9.153165 10.906533 7.019349 8.938886 39 H 9.428632 7.388981 9.489375 5.009761 8.078510 40 H 7.113390 6.462037 7.567449 2.739393 5.624325 41 H 3.368912 5.261430 4.239369 3.170840 4.520487 42 H 3.389608 7.958023 4.839466 6.929728 6.060682 43 H 2.135774 7.981642 4.095746 6.552525 4.572887 44 H 2.807000 5.154147 2.675763 3.642080 2.556320 45 H 4.104640 4.599776 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246573 2.638703 3.062198 47 H 4.424134 8.587782 6.821951 3.869897 2.512085 48 H 3.062220 7.870181 5.725850 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305333 0.000000 38 H 4.707832 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801078 10.081913 7.314848 5.415106 42 H 11.087600 12.242201 13.914327 11.557588 9.474942 43 H 9.723910 11.167481 13.133764 11.531367 9.222990 44 H 6.023376 7.103507 9.054787 8.290108 6.096432 45 H 4.826328 5.526197 7.338654 6.660467 4.587219 46 H 5.802893 6.868012 8.444685 6.372261 4.036953 47 H 5.371054 6.958135 8.858601 7.544375 5.157898 48 H 6.700401 8.105628 9.917234 8.081472 5.697097 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490485 6.392853 6.056011 4.762067 4.404354 47 H 4.891465 6.869914 5.981671 4.903240 4.822848 48 H 3.550729 5.128709 4.541499 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507829588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000033 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3121 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2604 2512. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000614 0.000000290 2 9 0.000000325 0.000001084 0.000000709 3 9 -0.000000400 0.000000450 -0.000000102 4 8 -0.000000102 -0.000000034 -0.000000370 5 7 0.000000478 -0.000000029 0.000000251 6 7 0.000000955 -0.000000640 0.000000428 7 7 0.000000763 -0.000000567 0.000000409 8 7 -0.000000295 0.000000021 -0.000000132 9 7 -0.000000528 -0.000002054 -0.000001237 10 6 0.000000900 -0.000000788 0.000000265 11 6 0.000001011 0.000000041 0.000000609 12 6 0.000000548 -0.000000037 0.000000283 13 6 0.000000160 0.000000539 0.000000170 14 6 -0.000000122 0.000000512 0.000000169 15 6 -0.000000578 0.000000861 -0.000000005 16 6 -0.000000097 0.000000484 0.000000024 17 6 -0.000000023 0.000000299 -0.000000030 18 6 -0.000000113 -0.000000193 0.000000119 19 6 -0.000000190 -0.000001877 -0.000000811 20 6 -0.000000207 -0.000000505 -0.000000319 21 6 -0.000000045 -0.000000661 -0.000000537 22 6 -0.000000086 -0.000001107 -0.000000619 23 6 -0.000000487 -0.000001269 -0.000000755 24 6 -0.000000564 -0.000001115 -0.000000902 25 6 -0.000000460 -0.000000789 -0.000000500 26 6 0.000000016 0.000000557 0.000000226 27 6 -0.000000138 0.000000379 0.000000005 28 6 -0.000000273 0.000000583 0.000000193 29 6 0.000000015 0.000000986 0.000000297 30 6 0.000000145 0.000001122 0.000000545 31 6 0.000000080 0.000000939 0.000000509 32 1 0.000000964 -0.000001092 0.000000181 33 1 0.000000923 0.000000216 0.000000727 34 1 -0.000000228 -0.000000200 0.000000078 35 1 -0.000000049 0.000000995 0.000000332 36 1 0.000000037 0.000000162 0.000000108 37 1 0.000000080 -0.000000493 -0.000000151 38 1 -0.000000001 -0.000001243 -0.000000513 39 1 -0.000000600 -0.000001378 -0.000000931 40 1 -0.000000514 -0.000000636 -0.000000618 41 1 -0.000000323 0.000000138 -0.000000155 42 1 -0.000000090 0.000001114 0.000000413 43 1 0.000000210 0.000001434 0.000000751 44 1 0.000000593 0.000000502 0.000000513 45 1 0.000000480 0.000000058 0.000000437 46 1 -0.000000753 0.000000576 -0.000000276 47 1 -0.000000761 0.000001018 -0.000000073 48 1 -0.000000627 0.000001025 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000059 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 106 DE= 2.73D-12 DEPred=-2.07D-11 R=-1.32D-01 Trust test=-1.32D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 Eigenvalues --- 0.00175 0.00301 0.00319 0.00431 0.00499 Eigenvalues --- 0.00813 0.00968 0.01153 0.01470 0.01643 Eigenvalues --- 0.01809 0.01927 0.02051 0.02080 0.02084 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02195 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02298 0.02352 0.02421 Eigenvalues --- 0.02498 0.02549 0.03278 0.04702 0.04718 Eigenvalues --- 0.04942 0.05153 0.05521 0.05576 0.05599 Eigenvalues --- 0.05870 0.06102 0.06762 0.06954 0.07451 Eigenvalues --- 0.07828 0.08581 0.08664 0.09848 0.12832 Eigenvalues --- 0.15361 0.15615 0.15727 0.15934 0.15973 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16024 Eigenvalues --- 0.16046 0.16133 0.16355 0.16830 0.18536 Eigenvalues --- 0.19028 0.19374 0.21072 0.22054 0.22191 Eigenvalues --- 0.22421 0.23112 0.23271 0.23456 0.23898 Eigenvalues --- 0.24125 0.24565 0.24764 0.25014 0.25069 Eigenvalues --- 0.25102 0.25345 0.25817 0.26488 0.26825 Eigenvalues --- 0.27909 0.29589 0.30154 0.31383 0.31855 Eigenvalues --- 0.33218 0.34155 0.34435 0.34508 0.34583 Eigenvalues --- 0.34740 0.34771 0.34824 0.35359 0.35421 Eigenvalues --- 0.35431 0.35487 0.35500 0.35535 0.35659 Eigenvalues --- 0.35879 0.35991 0.36125 0.37068 0.37513 Eigenvalues --- 0.40535 0.40576 0.41549 0.42465 0.42601 Eigenvalues --- 0.43027 0.44434 0.45515 0.46029 0.46793 Eigenvalues --- 0.46981 0.47075 0.47691 0.47995 0.48117 Eigenvalues --- 0.48505 0.49233 0.49633 0.51250 0.52050 Eigenvalues --- 0.52976 0.54347 0.54671 0.56675 0.59877 Eigenvalues --- 0.66633 0.68075 1.27460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.72389491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75247204D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 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3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13295 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.173790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800093 3 9 0 2.388011 9.358654 -0.035172 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689364 12.625417 4.551741 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765740 4.211890 11.969810 10 6 0 3.042727 11.808922 5.576654 11 6 0 1.465891 12.211281 4.272132 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277410 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327912 5.932765 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185955 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504869 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438533 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809902 12.608176 3.509859 34 1 0 0.896689 7.978653 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070130 8.957616 37 1 0 -1.029332 6.766376 10.479666 38 1 0 0.623681 5.733479 11.974792 39 1 0 3.196908 4.969000 8.608384 40 1 0 1.518702 5.986843 7.104740 41 1 0 1.958576 8.674417 2.424218 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 -0.941766 11.084259 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638394 47 1 0 -2.261366 6.517979 3.635952 48 1 0 -1.366064 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595182 2.844826 0.000000 6 N 5.932558 5.178539 6.183393 3.081119 1.348557 7 N 7.627049 5.317495 5.639355 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134189 9.003078 10.162473 10 C 7.212738 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247918 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002849 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594901 2.957661 5.049901 16 C 1.734544 4.225251 7.157399 2.930195 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235307 7.969158 9.163727 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997356 24 C 6.292586 9.301220 9.891624 5.598238 7.133015 25 C 4.977817 7.982358 8.955256 4.460303 6.109931 26 C 5.261051 2.372395 3.624050 2.357579 3.009879 27 C 6.418431 3.621597 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911404 6.799191 4.784354 3.123217 33 H 6.770906 3.402643 5.061330 4.301732 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242185 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245059 10.599162 6.036191 6.844085 37 H 4.418990 8.735073 11.356054 6.572381 7.302781 38 H 6.765740 10.809867 12.668622 7.976311 8.807522 39 H 7.118184 9.739665 9.728023 5.785096 7.457361 40 H 4.922084 7.360943 7.943749 3.609397 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310781 6.150721 3.359431 2.072050 45 H 3.494617 3.840859 6.765598 2.718807 2.043684 46 H 4.204256 4.648608 5.471180 2.622918 5.177454 47 H 3.462103 4.386236 6.569878 3.940318 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737819 9.955405 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001246 4.286447 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734254 6.925861 3.169078 10.357254 6.777161 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245465 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549679 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192216 9.404055 5.085669 2.591194 8.173195 24 C 6.365123 8.535543 4.248331 3.508818 7.347700 25 C 5.532559 7.729288 2.867772 4.830918 6.648218 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473574 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613625 29 C 6.164073 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406408 6.683360 13.777533 6.192891 31 C 4.901065 4.857239 5.358596 12.559023 5.422561 32 H 2.100243 2.150325 6.358963 9.661429 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255722 5.040983 1.904535 8.155329 4.397427 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901061 8.926671 3.349461 7.712912 8.201051 37 H 6.922042 9.126739 4.072057 5.633705 8.127021 38 H 8.106178 10.337676 5.833587 3.491101 9.148714 39 H 6.621117 8.679555 4.888205 3.492273 7.483295 40 H 5.116864 7.208253 2.520878 5.645223 6.209211 41 H 4.180576 4.546515 4.919688 10.691039 4.575844 42 H 7.111244 6.225431 8.275001 14.905526 7.110290 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079741 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208585 3.749923 46 H 5.635318 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468625 10.540268 7.739109 48 H 6.076569 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375947 8.958929 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380384 6.405419 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927585 24 C 8.369487 6.824742 6.587485 6.593316 6.867891 25 C 7.391719 5.626509 5.332382 5.231775 5.558148 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659670 3.108421 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399755 2.662406 1.921862 2.469286 3.061161 35 H 4.898402 2.735575 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668803 37 H 8.625927 6.561965 6.816669 6.309086 7.040210 38 H 10.099614 8.346821 8.550953 8.270921 8.856914 39 H 8.616852 7.279908 6.927669 7.069043 7.210606 40 H 6.838865 5.136540 4.613821 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519623 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769544 7.948972 7.063362 8.907679 7.160213 33 H 5.721093 7.615804 7.214211 11.288839 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779970 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376297 5.132745 5.001087 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430387 5.579094 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127894 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508242 9.367752 30 C 10.322948 11.429222 11.445691 10.350149 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873270 32 H 7.943717 8.392723 8.114953 7.343075 6.834483 33 H 9.099043 10.063890 10.120577 9.215972 8.157986 34 H 5.100225 5.994689 5.839510 4.721679 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655639 7.380575 6.398145 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554778 7.776744 6.540911 45 H 5.419368 6.517938 6.812134 6.091212 4.901695 46 H 6.433013 7.420053 7.299390 6.144396 4.914527 47 H 6.774092 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192345 33 H 3.149597 3.674748 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049174 10.624132 12.009228 12.842783 12.380977 39 H 8.133353 8.164125 9.446258 10.582470 10.566457 40 H 5.880844 6.106272 7.444990 8.456442 8.301214 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986985 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401826 48 H 2.662818 3.187496 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094282 4.161989 0.000000 34 H 4.431066 5.028789 4.975167 0.000000 35 H 2.829672 7.117555 4.765313 3.473883 0.000000 36 H 7.851141 8.754384 8.538561 5.212289 5.205248 37 H 9.142101 8.406940 9.278342 5.630281 6.814946 38 H 11.035545 9.153116 10.906477 7.019328 8.938877 39 H 9.428659 7.389104 9.489456 5.009789 8.078518 40 H 7.113422 6.462160 7.567537 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957993 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807002 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406779 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062224 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314881 5.415148 42 H 11.087599 12.242169 13.914302 11.557618 9.474974 43 H 9.723907 11.167445 13.133737 11.531394 9.223020 44 H 6.023361 7.103439 9.054738 8.290148 6.096482 45 H 4.826319 5.526128 7.338603 6.660509 4.587278 46 H 5.802897 6.868023 8.444693 6.372238 4.036922 47 H 5.371064 6.958164 8.858623 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083159 1.772332 0.000000 46 H 3.490490 6.392860 6.056016 4.762065 4.404353 47 H 4.891466 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506847773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000034 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2485 506. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000159 0.000000604 0.000000406 2 9 0.000000397 0.000001062 0.000000710 3 9 -0.000000361 0.000000413 -0.000000094 4 8 -0.000000019 -0.000000142 -0.000000114 5 7 0.000000460 -0.000000237 0.000000663 6 7 0.000000792 -0.000000595 0.000000170 7 7 0.000001148 -0.000000533 0.000000578 8 7 -0.000000019 0.000000004 -0.000000200 9 7 -0.000000480 -0.000002093 -0.000001197 10 6 0.000000848 -0.000000587 0.000000188 11 6 0.000000933 -0.000000154 0.000000449 12 6 0.000000583 0.000000195 0.000000253 13 6 0.000000077 0.000000345 0.000000305 14 6 -0.000000127 0.000000579 0.000000157 15 6 -0.000000699 0.000000887 -0.000000027 16 6 -0.000000426 0.000000436 0.000000095 17 6 -0.000000168 0.000000295 -0.000000027 18 6 -0.000000200 -0.000000080 -0.000000066 19 6 -0.000000373 -0.000001731 -0.000000961 20 6 -0.000000168 -0.000000489 -0.000000457 21 6 -0.000000106 -0.000000745 -0.000000266 22 6 -0.000000205 -0.000001076 -0.000000544 23 6 -0.000000247 -0.000001409 -0.000000729 24 6 -0.000000485 -0.000001136 -0.000000807 25 6 -0.000000352 -0.000000708 -0.000000612 26 6 -0.000000040 0.000000582 0.000000164 27 6 -0.000000120 0.000000348 0.000000038 28 6 -0.000000291 0.000000680 0.000000032 29 6 0.000000005 0.000000947 0.000000346 30 6 0.000000128 0.000001106 0.000000642 31 6 0.000000002 0.000000980 0.000000416 32 1 0.000000942 -0.000001117 0.000000193 33 1 0.000000874 0.000000286 0.000000650 34 1 -0.000000186 -0.000000067 -0.000000127 35 1 -0.000000000 0.000001026 0.000000342 36 1 -0.000000039 0.000000207 0.000000056 37 1 0.000000095 -0.000000570 -0.000000146 38 1 -0.000000050 -0.000001255 -0.000000521 39 1 -0.000000595 -0.000001343 -0.000000972 40 1 -0.000000472 -0.000000650 -0.000000561 41 1 -0.000000326 0.000000118 -0.000000116 42 1 -0.000000093 0.000001120 0.000000406 43 1 0.000000232 0.000001429 0.000000745 44 1 0.000000564 0.000000470 0.000000612 45 1 0.000000464 0.000000023 0.000000313 46 1 -0.000000707 0.000000556 -0.000000260 47 1 -0.000000717 0.000001029 -0.000000084 48 1 -0.000000633 0.000000989 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000618 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 0.000000044 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 22 107 DE= -2.05D-11 DEPred=-2.17D-11 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 Eigenvalues --- 0.00179 0.00287 0.00318 0.00413 0.00549 Eigenvalues --- 0.00803 0.00963 0.01160 0.01473 0.01643 Eigenvalues --- 0.01810 0.01926 0.02049 0.02080 0.02082 Eigenvalues --- 0.02139 0.02153 0.02175 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02298 0.02354 0.02419 Eigenvalues --- 0.02498 0.02544 0.03276 0.04697 0.04717 Eigenvalues --- 0.04896 0.05173 0.05516 0.05576 0.05595 Eigenvalues --- 0.05863 0.06108 0.06758 0.06962 0.07460 Eigenvalues --- 0.07788 0.08503 0.08645 0.09846 0.12840 Eigenvalues --- 0.15406 0.15591 0.15755 0.15937 0.15977 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16025 Eigenvalues --- 0.16048 0.16137 0.16392 0.16858 0.18567 Eigenvalues --- 0.19033 0.19375 0.21146 0.22030 0.22098 Eigenvalues --- 0.22365 0.23110 0.23263 0.23431 0.23900 Eigenvalues --- 0.24123 0.24547 0.24769 0.25014 0.25058 Eigenvalues --- 0.25108 0.25338 0.25802 0.26437 0.26827 Eigenvalues --- 0.27914 0.29595 0.30129 0.31473 0.31844 Eigenvalues --- 0.33193 0.34234 0.34443 0.34509 0.34598 Eigenvalues --- 0.34746 0.34772 0.34833 0.35361 0.35422 Eigenvalues --- 0.35429 0.35488 0.35500 0.35544 0.35640 Eigenvalues --- 0.35884 0.35993 0.36143 0.37067 0.37519 Eigenvalues --- 0.40441 0.40552 0.41548 0.42460 0.42538 Eigenvalues --- 0.43028 0.44443 0.45513 0.45976 0.46755 Eigenvalues --- 0.46978 0.47064 0.47695 0.48015 0.48149 Eigenvalues --- 0.48509 0.49279 0.49453 0.51235 0.51979 Eigenvalues --- 0.52921 0.54315 0.54609 0.56694 0.59893 Eigenvalues --- 0.66761 0.68075 1.27423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.57741476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78930348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 0.00000 0.00000 -0.00001 -0.00001 2.57804 D16 0.53801 0.00000 0.00000 -0.00001 -0.00001 0.53800 D17 1.54226 -0.00000 0.00000 -0.00001 -0.00001 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00001 -0.00001 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00001 -0.00001 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 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-0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.502304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976951 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358645 -0.035177 4 8 0 1.080970 8.426200 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932242 5.938797 7 7 0 2.689384 12.625397 4.551740 8 7 0 -0.489883 7.380829 6.490546 9 7 0 3.765747 4.211903 11.969811 10 6 0 3.042735 11.808907 5.576661 11 6 0 1.465911 12.211267 4.272126 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193705 4.184744 14 6 0 -1.353015 8.343197 4.379386 15 6 0 -1.366644 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864779 7.031655 7.769283 19 6 0 2.980463 4.691933 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115467 6.359768 10.059214 22 6 0 0.815417 5.786043 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268617 5.359712 9.011274 25 6 0 1.327929 5.932803 8.170690 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868672 0.796918 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000733 11.864032 6.076399 33 1 0 0.809929 12.608162 3.509847 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142846 36 1 0 -2.733969 7.070128 8.957615 37 1 0 -1.029362 6.766313 10.479660 38 1 0 0.623655 5.733423 11.974784 39 1 0 3.196939 4.969068 8.608392 40 1 0 1.518731 5.986905 7.104749 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481687 0.370864 44 1 0 -0.941760 11.084265 4.839885 45 1 0 -0.250786 10.109819 6.149147 46 1 0 -0.486060 6.498853 3.638391 47 1 0 -2.261376 6.517985 3.635957 48 1 0 -1.366078 7.427762 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917005 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441711 3.878012 5.595186 2.844823 0.000000 6 N 5.932556 5.178544 6.183407 3.081120 1.348558 7 N 7.627054 5.317505 5.639354 4.497255 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375932 9 N 9.342717 12.683195 13.134187 9.003075 10.162461 10 C 7.212738 5.836311 6.158344 4.061084 2.081102 11 C 6.590348 4.010535 5.247912 3.810303 1.344467 12 C 4.083899 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805991 5.594901 2.957663 5.049900 16 C 1.734544 4.225251 7.157399 2.930196 4.262861 17 C 1.713002 6.334367 9.519322 4.972456 5.920383 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743875 6.049293 21 C 4.695144 8.722186 10.823925 6.068082 7.047845 22 C 6.069150 9.946569 11.619025 6.954025 7.956448 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891613 5.598224 7.132982 25 C 4.977819 7.982347 8.955244 4.460288 6.109898 26 C 5.261053 2.372395 3.624050 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799208 4.784351 3.123217 33 H 6.770919 3.402654 5.061312 4.301720 2.134859 34 H 4.095729 4.775149 5.736865 0.977393 3.242179 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447638 7.245060 10.599162 6.036193 6.844088 37 H 4.418988 8.735094 11.356072 6.572401 7.302822 38 H 6.765738 10.809881 12.668636 7.976324 8.807550 39 H 7.118187 9.739647 9.728003 5.785073 7.457311 40 H 4.922088 7.360923 7.943727 3.609365 5.608126 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111409 43 H 7.364791 2.554701 4.507724 5.765582 5.433820 44 H 4.146282 2.310779 6.150718 3.359431 2.072050 45 H 3.494620 3.840854 6.765600 2.718809 2.043683 46 H 4.204253 4.648603 5.471175 2.622919 5.177452 47 H 3.462096 4.386234 6.569878 3.940320 5.954645 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443754 6.432123 0.000000 9 N 9.177850 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337258 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470369 13 C 3.293314 4.409498 2.965170 10.001244 4.286447 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983159 17 C 6.031011 8.037042 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549687 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632262 7.869111 2.461146 5.389699 6.856530 21 C 6.549695 8.800998 3.730703 4.829857 7.730500 22 C 7.272759 9.523528 4.875032 3.508366 8.346551 23 C 7.192201 9.404035 5.085670 2.591194 8.173174 24 C 6.365081 8.535495 4.248330 3.508818 7.347649 25 C 5.532516 7.729241 2.867769 4.830918 6.648168 26 C 4.016765 4.363157 4.421262 11.334530 4.646430 27 C 4.388670 4.473572 5.177135 11.499834 4.768892 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164085 5.500207 7.201683 13.904156 6.285850 30 C 5.905943 5.406418 6.683359 13.777530 6.192904 31 C 4.901073 4.857247 5.358595 12.559021 5.422570 32 H 2.100242 2.150325 6.358951 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255717 5.040970 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926674 3.349461 7.712916 8.201048 37 H 6.922080 9.126783 4.072063 5.633705 8.127061 38 H 8.106203 10.337704 5.833591 3.491102 9.148739 39 H 6.621055 8.679481 4.888202 3.492274 7.483219 40 H 5.116795 7.208179 2.520872 5.645223 6.209134 41 H 4.180586 4.546508 4.919688 10.691036 4.575849 42 H 7.111258 6.225439 8.275001 14.905523 7.110305 43 H 6.702898 6.075390 7.445078 14.691178 6.961558 44 H 3.259874 3.955164 4.079745 10.964753 4.116326 45 H 2.521518 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634473 7.915122 3.468626 10.540272 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207149 4.782713 4.811489 3.912241 4.669195 18 C 6.670127 4.379783 4.263669 3.667413 4.342863 19 C 10.375931 8.958928 8.918264 8.913417 9.256382 20 C 7.387261 5.359611 5.275727 4.929672 5.473853 21 C 8.380405 6.405440 6.522594 6.142146 6.763097 22 C 9.260065 7.483857 7.588126 7.339697 7.878681 23 C 9.258145 7.670879 7.619603 7.537171 7.927589 24 C 8.369449 6.824724 6.587473 6.593314 6.867900 25 C 7.391681 5.626489 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653705 29 C 4.687463 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586415 4.860488 5.904847 34 H 4.399743 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125522 5.740509 5.870769 4.948528 5.668800 37 H 8.625972 6.562004 6.816691 6.309093 7.040205 38 H 10.099643 8.346847 8.550968 8.270926 8.856911 39 H 8.616792 7.279877 6.927649 7.069039 7.210618 40 H 6.838802 5.136501 4.613795 4.607238 4.787301 41 H 4.020800 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056874 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732748 4.175979 46 H 6.069884 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501337 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528002 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907648 7.160196 33 H 5.721095 7.615814 7.214213 11.288826 8.079673 34 H 2.422264 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162681 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779969 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777077 8.662185 13.614416 9.866041 44 H 3.376303 5.132757 5.001094 9.872149 6.121539 45 H 2.554506 3.921230 3.532268 8.118611 4.475739 46 H 2.763839 4.791489 4.182293 8.565370 5.077944 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703659 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029674 9.069757 9.021350 7.911972 6.702065 27 C 8.692680 9.599134 9.350888 8.127882 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838704 11.844928 11.698455 10.508231 9.367741 30 C 10.322959 11.429230 11.445690 10.350138 9.120500 31 C 8.969678 10.099881 10.177891 9.134792 7.873258 32 H 7.943729 8.392728 8.114926 7.343017 6.834428 33 H 9.099066 10.063906 10.120567 9.215938 8.157953 34 H 5.100234 5.994696 5.839509 4.721667 3.527323 35 H 6.800816 8.069980 8.397361 7.540806 6.166299 36 H 2.928256 4.248903 5.272170 5.287180 4.290895 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380563 6.398132 42 H 11.915973 12.911137 12.735728 11.524918 10.406440 43 H 11.054732 12.213205 12.312600 11.262878 10.000596 44 H 7.088373 8.245457 8.554781 7.776729 6.540895 45 H 5.419392 6.517957 6.812136 6.091196 4.901676 46 H 6.433012 7.420053 7.299396 6.144408 4.914539 47 H 6.774082 7.930514 8.086626 7.124357 5.812861 48 H 7.825883 8.928166 8.927566 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415535 7.178358 7.192359 33 H 3.149590 3.674733 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335307 9.139571 10.509390 11.159068 10.518862 38 H 10.049188 10.624146 12.009242 12.842797 12.380992 39 H 8.133333 8.164105 9.446238 10.582450 10.566438 40 H 5.880821 6.106247 7.444967 8.456421 8.301194 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220764 47 H 4.003936 4.722987 5.635000 5.956011 5.401824 48 H 2.662817 3.187498 3.923650 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975155 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851142 8.754378 8.538573 5.212290 5.205247 37 H 9.142122 8.406979 9.278388 5.630298 6.814955 38 H 11.035559 9.153139 10.906507 7.019339 8.938882 39 H 9.428641 7.389018 9.489401 5.009769 8.078513 40 H 7.113401 6.462077 7.567481 2.739410 5.624328 41 H 3.368912 5.261421 4.239383 3.170841 4.520488 42 H 3.389608 7.958012 4.839477 6.929729 6.060680 43 H 2.135774 7.981635 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675758 3.642079 2.556318 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406777 6.246581 2.638702 3.062198 47 H 4.424134 8.587781 6.821955 3.869897 2.512086 48 H 3.062220 7.870177 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305344 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801067 10.081904 7.314859 5.415122 42 H 11.087599 12.242189 13.914316 11.557598 9.474954 43 H 9.723908 11.167466 13.133752 11.531376 9.223001 44 H 6.023372 7.103481 9.054768 8.290121 6.096450 45 H 4.826325 5.526170 7.338633 6.660481 4.587241 46 H 5.802895 6.868018 8.444690 6.372255 4.036943 47 H 5.371057 6.958146 8.858611 7.544366 5.157885 48 H 6.700403 8.105631 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392854 6.056011 4.762065 4.404353 47 H 4.891466 6.869914 5.981671 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508693458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000040 0.000000675 0.000000239 2 9 0.000000305 0.000001113 0.000000681 3 9 -0.000000398 0.000000442 -0.000000079 4 8 -0.000000159 0.000000002 -0.000000181 5 7 0.000000701 -0.000000018 0.000000261 6 7 0.000000788 -0.000000625 0.000000349 7 7 0.000000815 -0.000000487 0.000000385 8 7 -0.000000230 0.000000010 -0.000000047 9 7 -0.000000439 -0.000002108 -0.000001155 10 6 0.000000907 -0.000000835 0.000000330 11 6 0.000000891 -0.000000021 0.000000550 12 6 0.000000487 0.000000100 0.000000377 13 6 0.000000074 0.000000395 0.000000146 14 6 -0.000000148 0.000000609 0.000000157 15 6 -0.000000585 0.000000824 -0.000000054 16 6 -0.000000137 0.000000467 0.000000050 17 6 0.000000020 0.000000223 0.000000020 18 6 -0.000000112 -0.000000135 -0.000000045 19 6 -0.000000373 -0.000001769 -0.000000964 20 6 -0.000000228 -0.000000506 -0.000000345 21 6 -0.000000038 -0.000000688 -0.000000419 22 6 -0.000000094 -0.000001112 -0.000000572 23 6 -0.000000396 -0.000001308 -0.000000778 24 6 -0.000000501 -0.000001158 -0.000000806 25 6 -0.000000429 -0.000000783 -0.000000527 26 6 0.000000027 0.000000551 0.000000234 27 6 -0.000000180 0.000000401 0.000000030 28 6 -0.000000217 0.000000582 0.000000146 29 6 -0.000000047 0.000000976 0.000000343 30 6 0.000000122 0.000001142 0.000000529 31 6 0.000000158 0.000000924 0.000000493 32 1 0.000000999 -0.000001099 0.000000205 33 1 0.000000925 0.000000197 0.000000731 34 1 -0.000000184 -0.000000158 -0.000000099 35 1 -0.000000030 0.000000934 0.000000358 36 1 0.000000006 0.000000188 0.000000101 37 1 0.000000074 -0.000000508 -0.000000160 38 1 -0.000000017 -0.000001241 -0.000000537 39 1 -0.000000620 -0.000001354 -0.000000947 40 1 -0.000000512 -0.000000622 -0.000000605 41 1 -0.000000306 0.000000117 -0.000000160 42 1 -0.000000093 0.000001121 0.000000401 43 1 0.000000227 0.000001432 0.000000745 44 1 0.000000626 0.000000465 0.000000578 45 1 0.000000506 0.000000048 0.000000387 46 1 -0.000000758 0.000000557 -0.000000275 47 1 -0.000000754 0.000001027 -0.000000071 48 1 -0.000000634 0.000001015 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000031 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 22 108 DE= -4.55D-13 DEPred=-8.50D-12 R= 5.35D-02 Trust test= 5.35D-02 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 Eigenvalues --- 0.00177 0.00293 0.00317 0.00425 0.00500 Eigenvalues --- 0.00812 0.00968 0.01163 0.01469 0.01643 Eigenvalues --- 0.01809 0.01927 0.02052 0.02080 0.02084 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02298 0.02351 0.02419 Eigenvalues --- 0.02497 0.02548 0.03278 0.04697 0.04718 Eigenvalues --- 0.04929 0.05161 0.05516 0.05579 0.05598 Eigenvalues --- 0.05884 0.06109 0.06758 0.06964 0.07453 Eigenvalues --- 0.07856 0.08505 0.08654 0.09853 0.12838 Eigenvalues --- 0.15397 0.15613 0.15744 0.15937 0.15973 Eigenvalues --- 0.15996 0.16001 0.16003 0.16007 0.16025 Eigenvalues --- 0.16047 0.16137 0.16363 0.16850 0.18632 Eigenvalues --- 0.19031 0.19360 0.21081 0.22054 0.22184 Eigenvalues --- 0.22428 0.23106 0.23274 0.23468 0.23899 Eigenvalues --- 0.24126 0.24553 0.24768 0.25013 0.25072 Eigenvalues --- 0.25102 0.25337 0.25797 0.26482 0.26864 Eigenvalues --- 0.27911 0.29594 0.30186 0.31448 0.31868 Eigenvalues --- 0.33214 0.34198 0.34443 0.34509 0.34593 Eigenvalues --- 0.34746 0.34773 0.34826 0.35359 0.35421 Eigenvalues --- 0.35432 0.35487 0.35500 0.35537 0.35662 Eigenvalues --- 0.35906 0.35997 0.36135 0.37053 0.37562 Eigenvalues --- 0.40523 0.40564 0.41544 0.42465 0.42584 Eigenvalues --- 0.43030 0.44458 0.45514 0.46036 0.46791 Eigenvalues --- 0.46979 0.47069 0.47693 0.48033 0.48126 Eigenvalues --- 0.48499 0.49249 0.49634 0.51159 0.52038 Eigenvalues --- 0.52984 0.54345 0.54673 0.56686 0.59886 Eigenvalues --- 0.66739 0.68066 1.27412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.80556598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76616994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.400639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815511 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689362 12.625418 4.551742 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211889 11.969810 10 6 0 3.042726 11.808923 5.576654 11 6 0 1.465890 12.211282 4.272133 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277412 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115450 6.359802 10.059218 22 6 0 0.815432 5.786074 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268597 5.359669 9.011268 25 6 0 1.327912 5.932764 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300805 9.718923 0.666419 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894114 10.438532 2.108586 32 1 0 4.000726 11.864050 6.076386 33 1 0 0.809900 12.608178 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070132 8.957617 37 1 0 -1.029330 6.766379 10.479667 38 1 0 0.623683 5.733482 11.974792 39 1 0 3.196906 4.968996 8.608383 40 1 0 1.518701 5.986840 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109814 6.149150 46 1 0 -0.486050 6.498848 3.638394 47 1 0 -2.261365 6.517978 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441705 3.878007 5.595183 2.844826 0.000000 6 N 5.932557 5.178540 6.183392 3.081118 1.348558 7 N 7.627047 5.317496 5.639355 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134189 9.003077 10.162473 10 C 7.212737 5.836304 6.158332 4.061088 2.081102 11 C 6.590338 4.010526 5.247920 3.810314 1.344467 12 C 4.083891 3.009822 5.825651 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769554 4.067626 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722175 10.823916 6.068070 7.047824 22 C 6.069151 9.946560 11.619017 6.954016 7.956433 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133016 25 C 4.977817 7.982358 8.955256 4.460304 6.109933 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911405 6.799191 4.784354 3.123217 33 H 6.770905 3.402644 5.061333 4.301734 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242185 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844083 37 H 4.418990 8.735071 11.356054 6.572380 7.302778 38 H 6.765740 10.809866 12.668622 7.976310 8.807521 39 H 7.118184 9.739666 9.728024 5.785096 7.457364 40 H 4.922084 7.360944 7.943750 3.609398 5.608186 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310781 6.150720 3.359431 2.072049 45 H 3.494615 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386236 6.569879 3.940318 5.954645 48 H 4.608888 3.467647 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663896 11.337276 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293311 4.409502 2.965170 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734253 6.925861 3.169078 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549694 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632271 7.869121 2.461145 5.389698 6.856543 21 C 6.549678 8.800978 3.730699 4.829858 7.730483 22 C 7.272748 9.523516 4.875029 3.508366 8.346541 23 C 7.192216 9.404055 5.085669 2.591194 8.173195 24 C 6.365125 8.535545 4.248331 3.508818 7.347702 25 C 5.532561 7.729289 2.867772 4.830918 6.648220 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500200 7.201683 13.904158 6.285837 30 C 5.905933 5.406408 6.683360 13.777532 6.192891 31 C 4.901065 4.857240 5.358595 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040983 1.904535 8.155329 4.397427 35 H 5.083013 6.122873 3.320554 10.940878 6.138149 36 H 6.901059 8.926669 3.349461 7.712913 8.201049 37 H 6.922039 9.126736 4.072057 5.633705 8.127018 38 H 8.106176 10.337674 5.833587 3.491101 9.148712 39 H 6.621120 8.679558 4.888205 3.492273 7.483298 40 H 5.116867 7.208256 2.520878 5.645223 6.209214 41 H 4.180575 4.546516 4.919689 10.691038 4.575844 42 H 7.111244 6.225431 8.275001 14.905525 7.110290 43 H 6.702889 6.075378 7.445078 14.691180 6.961545 44 H 3.259875 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208586 3.749924 46 H 5.635318 6.960769 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932349 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782706 4.811487 3.912241 4.669199 18 C 6.670128 4.379779 4.263667 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256377 20 C 7.387266 5.359609 5.275727 4.929671 5.473851 21 C 8.380383 6.405418 6.522581 6.142142 6.763100 22 C 9.260050 7.483839 7.588116 7.339694 7.878682 23 C 9.258158 7.670879 7.619603 7.537170 7.927584 24 C 8.369489 6.824744 6.587485 6.593315 6.867890 25 C 7.391720 5.626510 5.332383 5.231775 5.558148 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092832 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108420 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061162 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625924 6.561964 6.816668 6.309085 7.040211 38 H 10.099612 8.346820 8.550953 8.270921 8.856914 39 H 8.616855 7.279910 6.927670 7.069043 7.210605 40 H 6.838868 5.136542 4.613822 4.607242 4.787284 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130130 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606903 11.479463 7.760305 32 H 6.769544 7.948971 7.063362 8.907679 7.160213 33 H 5.721093 7.615802 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092793 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866040 44 H 3.376297 5.132744 5.001087 9.872148 6.121533 45 H 2.554506 3.921224 3.532263 8.118611 4.475735 46 H 2.763839 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069747 9.021351 7.911984 6.702077 27 C 8.692669 9.599125 9.350889 8.127894 7.044134 28 C 10.075423 10.981998 10.709318 9.464472 8.405339 29 C 10.838693 11.844919 11.698456 10.508243 9.367752 30 C 10.322948 11.429221 11.445691 10.350149 9.120511 31 C 8.969666 10.099872 10.177891 9.134802 7.873270 32 H 7.943715 8.392722 8.114953 7.343077 6.834485 33 H 9.099042 10.063889 10.120577 9.215974 8.157988 34 H 5.100224 5.994688 5.839510 4.721679 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035116 8.655638 7.380575 6.398146 42 H 11.915962 12.911128 12.735729 11.524929 10.406451 43 H 11.054720 12.213196 12.312601 11.262888 10.000607 44 H 7.088348 8.245437 8.554779 7.776745 6.540912 45 H 5.419367 6.517937 6.812134 6.091214 4.901697 46 H 6.433014 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415519 7.178341 7.192345 33 H 3.149599 3.674750 4.083373 4.072523 3.594071 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593718 10.024598 9.210832 37 H 8.335285 9.139551 10.509371 11.159048 10.518841 38 H 10.049173 10.624131 12.009227 12.842782 12.380977 39 H 8.133354 8.164126 9.446258 10.582470 10.566458 40 H 5.880845 6.106273 7.444991 8.456443 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321366 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754383 8.538559 5.212289 5.205248 37 H 9.142100 8.406937 9.278339 5.630280 6.814946 38 H 11.035544 9.153113 10.906475 7.019327 8.938877 39 H 9.428660 7.389107 9.489459 5.009789 8.078518 40 H 7.113423 6.462164 7.567540 2.739442 5.624334 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095746 6.552526 4.572885 44 H 2.807001 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245932 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587782 6.821958 3.869894 2.512084 48 H 3.062223 7.870172 5.725863 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314882 5.415149 42 H 11.087599 12.242168 13.914301 11.557618 9.474975 43 H 9.723907 11.167444 13.133737 11.531395 9.223020 44 H 6.023360 7.103438 9.054738 8.290150 6.096484 45 H 4.826318 5.526126 7.338602 6.660511 4.587280 46 H 5.802898 6.868023 8.444693 6.372237 4.036921 47 H 5.371065 6.958164 8.858623 7.544345 5.157858 48 H 6.700407 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986988 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490490 6.392860 6.056016 4.762064 4.404352 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507007561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000135 0.000000620 0.000000351 2 9 0.000000387 0.000001075 0.000000694 3 9 -0.000000364 0.000000415 -0.000000091 4 8 -0.000000060 -0.000000106 -0.000000097 5 7 0.000000540 -0.000000171 0.000000567 6 7 0.000000752 -0.000000566 0.000000171 7 7 0.000001089 -0.000000468 0.000000475 8 7 -0.000000043 0.000000013 -0.000000162 9 7 -0.000000409 -0.000002131 -0.000001130 10 6 0.000000866 -0.000000697 0.000000288 11 6 0.000000900 -0.000000187 0.000000496 12 6 0.000000559 0.000000190 0.000000294 13 6 0.000000068 0.000000350 0.000000261 14 6 -0.000000131 0.000000599 0.000000153 15 6 -0.000000672 0.000000865 -0.000000041 16 6 -0.000000407 0.000000452 0.000000081 17 6 -0.000000122 0.000000269 -0.000000011 18 6 -0.000000187 -0.000000090 -0.000000075 19 6 -0.000000623 -0.000001589 -0.000001190 20 6 -0.000000189 -0.000000488 -0.000000459 21 6 -0.000000072 -0.000000761 -0.000000231 22 6 -0.000000048 -0.000001152 -0.000000590 23 6 -0.000000194 -0.000001432 -0.000000676 24 6 -0.000000493 -0.000001153 -0.000000636 25 6 -0.000000319 -0.000000740 -0.000000580 26 6 -0.000000020 0.000000566 0.000000177 27 6 -0.000000147 0.000000364 0.000000046 28 6 -0.000000267 0.000000655 0.000000056 29 6 -0.000000010 0.000000950 0.000000343 30 6 0.000000114 0.000001120 0.000000620 31 6 0.000000035 0.000000969 0.000000444 32 1 0.000000965 -0.000001105 0.000000194 33 1 0.000000897 0.000000262 0.000000671 34 1 -0.000000171 -0.000000085 -0.000000138 35 1 -0.000000004 0.000001000 0.000000352 36 1 -0.000000039 0.000000206 0.000000069 37 1 0.000000065 -0.000000568 -0.000000156 38 1 -0.000000068 -0.000001257 -0.000000560 39 1 -0.000000623 -0.000001308 -0.000000976 40 1 -0.000000478 -0.000000622 -0.000000582 41 1 -0.000000320 0.000000115 -0.000000129 42 1 -0.000000094 0.000001123 0.000000401 43 1 0.000000234 0.000001431 0.000000742 44 1 0.000000580 0.000000465 0.000000617 45 1 0.000000475 0.000000025 0.000000318 46 1 -0.000000721 0.000000555 -0.000000264 47 1 -0.000000727 0.000001027 -0.000000080 48 1 -0.000000635 0.000000993 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002131 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000048 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 22 109 DE= -1.91D-11 DEPred=-8.40D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 Eigenvalues --- 0.00174 0.00287 0.00323 0.00412 0.00583 Eigenvalues --- 0.00801 0.00960 0.01153 0.01477 0.01644 Eigenvalues --- 0.01810 0.01925 0.02049 0.02080 0.02081 Eigenvalues --- 0.02139 0.02153 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02298 0.02359 0.02418 Eigenvalues --- 0.02498 0.02543 0.03275 0.04695 0.04716 Eigenvalues --- 0.04886 0.05175 0.05515 0.05577 0.05595 Eigenvalues --- 0.05848 0.06112 0.06757 0.06960 0.07467 Eigenvalues --- 0.07756 0.08500 0.08649 0.09842 0.12839 Eigenvalues --- 0.15408 0.15556 0.15756 0.15939 0.15979 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16028 Eigenvalues --- 0.16044 0.16138 0.16398 0.16856 0.18537 Eigenvalues --- 0.19032 0.19360 0.21218 0.21994 0.22078 Eigenvalues --- 0.22355 0.23103 0.23253 0.23441 0.23897 Eigenvalues --- 0.24127 0.24544 0.24767 0.25013 0.25055 Eigenvalues --- 0.25100 0.25327 0.25802 0.26424 0.26868 Eigenvalues --- 0.27920 0.29601 0.30143 0.31498 0.31856 Eigenvalues --- 0.33194 0.34218 0.34443 0.34508 0.34597 Eigenvalues --- 0.34736 0.34765 0.34834 0.35358 0.35420 Eigenvalues --- 0.35423 0.35483 0.35500 0.35538 0.35650 Eigenvalues --- 0.35889 0.35990 0.36145 0.37058 0.37573 Eigenvalues --- 0.40422 0.40530 0.41541 0.42424 0.42476 Eigenvalues --- 0.43031 0.44434 0.45503 0.46041 0.46774 Eigenvalues --- 0.46977 0.47076 0.47697 0.48018 0.48128 Eigenvalues --- 0.48500 0.49225 0.49506 0.51117 0.51986 Eigenvalues --- 0.52949 0.54320 0.54633 0.56691 0.59878 Eigenvalues --- 0.66835 0.68077 1.27326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.36734484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73927136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 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0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.789590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976956 6.695882 2 9 0 -1.993769 10.815518 2.800094 3 9 0 2.388000 9.358638 -0.035179 4 8 0 1.080970 8.426201 4.480683 5 7 0 1.111593 11.204812 5.090105 6 7 0 2.123540 10.932247 5.938797 7 7 0 2.689388 12.625394 4.551733 8 7 0 -0.489883 7.380831 6.490548 9 7 0 3.765746 4.211900 11.969810 10 6 0 3.042737 11.808909 5.576659 11 6 0 1.465915 12.211264 4.272119 12 6 0 -0.110280 10.434046 5.116550 13 6 0 -0.055153 9.193707 4.184745 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366646 7.119366 3.456410 16 6 0 -1.476256 7.894448 5.808795 17 6 0 -2.183983 7.277412 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115474 6.359751 10.059213 22 6 0 0.815409 5.786026 10.908552 23 6 0 2.015124 5.281615 10.386991 24 6 0 2.268623 5.359726 9.011277 25 6 0 1.327936 5.932818 8.170693 26 6 0 0.069551 9.646426 2.735328 27 6 0 1.185949 9.288716 1.978975 28 6 0 1.300796 9.718913 0.666414 29 6 0 0.337342 10.504861 0.054681 30 6 0 -0.781146 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000733 11.864035 6.076399 33 1 0 0.809935 12.608156 3.509837 34 1 0 0.896687 7.978657 5.329823 35 1 0 -2.211443 8.977895 4.142849 36 1 0 -2.733969 7.070133 8.957618 37 1 0 -1.029376 6.766283 10.479658 38 1 0 0.623641 5.733393 11.974781 39 1 0 3.196952 4.969094 8.608396 40 1 0 1.518744 5.986932 7.104754 41 1 0 1.958568 8.674408 2.424214 42 1 0 0.461070 10.822328 -0.974533 43 1 0 -1.567676 11.481686 0.370863 44 1 0 -0.941759 11.084268 4.839886 45 1 0 -0.250783 10.109822 6.149147 46 1 0 -0.486062 6.498853 3.638394 47 1 0 -2.261378 6.517988 3.635961 48 1 0 -1.366080 7.427762 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917006 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441711 3.878011 5.595187 2.844822 0.000000 6 N 5.932556 5.178544 6.183411 3.081122 1.348558 7 N 7.627055 5.317504 5.639352 4.497253 2.190282 8 N 2.553689 5.261008 7.401286 2.756798 4.375934 9 N 9.342717 12.683197 13.134187 9.003077 10.162465 10 C 7.212738 5.836311 6.158347 4.061085 2.081102 11 C 6.590349 4.010533 5.247908 3.810300 1.344467 12 C 4.083899 3.009821 5.825652 2.419678 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712522 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262861 17 C 1.713002 6.334368 9.519322 4.972457 5.920385 18 C 2.540604 6.347053 8.769554 4.067628 5.338471 19 C 8.183047 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630077 9.466301 4.743877 6.049297 21 C 4.695143 8.722194 10.823930 6.068088 7.047861 22 C 6.069150 9.946576 11.619030 6.954031 7.956462 23 C 6.759138 10.210598 11.197446 6.756149 7.997352 24 C 6.292589 9.301207 9.891609 5.598221 7.132976 25 C 4.977820 7.982344 8.955240 4.460284 6.109889 26 C 5.261052 2.372395 3.624049 2.357580 3.009883 27 C 6.418431 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142459 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799214 4.784353 3.123217 33 H 6.770921 3.402652 5.061304 4.301715 2.134859 34 H 4.095728 4.775149 5.736865 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245061 10.599161 6.036193 6.844090 37 H 4.418988 8.735106 11.356081 6.572412 7.302846 38 H 6.765738 10.809890 12.668643 7.976332 8.807570 39 H 7.118188 9.739642 9.727995 5.785066 7.457296 40 H 4.922090 7.360916 7.943718 3.609353 5.608106 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433819 44 H 4.146281 2.310780 6.150720 3.359431 2.072051 45 H 3.494621 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471174 2.622920 5.177452 47 H 3.462095 4.386235 6.569877 3.940320 5.954645 48 H 4.608883 3.467644 4.877596 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432123 0.000000 9 N 9.177855 11.268243 7.627242 0.000000 10 C 1.320834 1.357194 5.737811 9.955385 0.000000 11 C 2.201402 1.321580 5.663891 11.337262 2.085684 12 C 2.431923 3.599885 3.369583 10.035230 3.470369 13 C 3.293316 4.409498 2.965171 10.001246 4.286448 14 C 4.606665 5.891343 2.475509 10.044096 5.724267 15 C 5.734257 6.925857 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031012 8.037044 2.305437 7.755987 7.346728 18 C 5.243600 7.367132 1.377548 6.858368 6.549689 19 C 8.245454 10.393312 6.482126 1.162500 9.107789 20 C 5.632266 7.869115 2.461146 5.389699 6.856534 21 C 6.549712 8.801015 3.730705 4.829857 7.730518 22 C 7.272775 9.523544 4.875033 3.508365 8.346568 23 C 7.192206 9.404039 5.085670 2.591193 8.173179 24 C 6.365074 8.535485 4.248329 3.508818 7.347641 25 C 5.532507 7.729230 2.867768 4.830918 6.648158 26 C 4.016768 4.363156 4.421263 11.334532 4.646432 27 C 4.388674 4.473571 5.177135 11.499835 4.768895 28 C 5.472395 5.046933 6.526384 12.812882 5.613640 29 C 6.164088 5.500205 7.201683 13.904158 6.285852 30 C 5.905945 5.406416 6.683360 13.777532 6.192905 31 C 4.901074 4.857246 5.358596 12.559023 5.422571 32 H 2.100242 2.150325 6.358952 9.661402 1.081913 33 H 3.230183 2.148998 6.156224 12.280273 3.145784 34 H 3.255720 5.040969 1.904535 8.155329 4.397419 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901058 8.926676 3.349461 7.712917 8.201049 37 H 6.922106 9.126811 4.072067 5.633704 8.127089 38 H 8.106225 10.337729 5.833593 3.491101 9.148764 39 H 6.621039 8.679462 4.888200 3.492274 7.483200 40 H 5.116773 7.208155 2.520869 5.645222 6.209110 41 H 4.180591 4.546507 4.919687 10.691037 4.575852 42 H 7.111260 6.225438 8.275001 14.905525 7.110307 43 H 6.702899 6.075389 7.445079 14.691180 6.961559 44 H 3.259873 3.955165 4.079746 10.964756 4.116326 45 H 2.521515 4.186221 2.760637 9.208588 3.749921 46 H 5.635322 6.960760 2.985411 9.629150 6.663782 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932347 4.175694 11.318303 6.976530 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207151 4.782715 4.811490 3.912241 4.669194 18 C 6.670130 4.379785 4.263670 3.667413 4.342862 19 C 10.375935 8.958930 8.918265 8.913417 9.256381 20 C 7.387265 5.359614 5.275729 4.929672 5.473852 21 C 8.380421 6.405452 6.522601 6.142148 6.763095 22 C 9.260080 7.483867 7.588132 7.339699 7.878679 23 C 9.258149 7.670882 7.619605 7.537172 7.927588 24 C 8.369441 6.824720 6.587470 6.593313 6.867901 25 C 7.391671 5.626482 5.332365 5.231771 5.558159 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725343 3.582787 2.532741 3.619712 3.661234 28 C 4.386364 4.722951 3.806979 4.766705 4.653705 29 C 4.687459 5.082116 4.350931 5.121833 5.092829 30 C 4.350733 4.392971 3.848370 4.420310 4.633897 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211452 6.628631 7.627908 33 H 1.081161 2.855710 3.586411 4.860486 5.904843 34 H 4.399741 2.662405 1.921861 2.469287 3.061165 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125525 5.740510 5.870770 4.948527 5.668799 37 H 8.625998 6.562023 6.816703 6.309097 7.040201 38 H 10.099665 8.346862 8.550977 8.270928 8.856907 39 H 8.616775 7.279867 6.927642 7.069037 7.210621 40 H 6.838780 5.136486 4.613785 4.607235 4.787305 41 H 4.020797 3.824282 2.724741 3.859921 3.813218 42 H 5.519621 6.130131 5.434799 6.172637 6.056874 43 H 4.995475 5.073767 4.697688 5.095533 5.347042 44 H 2.718340 1.091187 2.188493 2.809741 4.220780 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069882 4.220414 2.783238 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170070 1.092905 48 H 5.863166 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025654 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158131 3.762431 2.485271 3.716503 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983947 8.545370 12.896818 9.538314 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760307 32 H 6.769538 7.948966 7.063353 8.907654 7.160200 33 H 5.721094 7.615817 7.214216 11.288829 8.079676 34 H 2.422264 4.169646 3.154448 7.092794 3.767673 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779967 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376303 5.132757 5.001096 9.872151 6.121541 45 H 2.554507 3.921233 3.532271 8.118613 4.475742 46 H 2.763839 4.791488 4.182291 8.565369 5.077942 47 H 2.689287 4.480341 4.393030 9.430389 5.579091 48 H 3.434349 5.703658 5.399135 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029680 9.069762 9.021352 7.911969 6.702061 27 C 8.692685 9.599139 9.350889 8.127879 7.044117 28 C 10.075438 10.982012 10.709318 9.464457 8.405323 29 C 10.838710 11.844934 11.698456 10.508228 9.367737 30 C 10.322965 11.429236 11.445692 10.350135 9.120497 31 C 8.969684 10.099888 10.177893 9.134789 7.873255 32 H 7.943747 8.392746 8.114931 7.343007 6.834417 33 H 9.099081 10.063920 10.120570 9.215930 8.157944 34 H 5.100240 5.994702 5.839511 4.721664 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243330 9.035129 8.655638 7.380559 6.398127 42 H 11.915978 12.911142 12.735730 11.524915 10.406436 43 H 11.054738 12.213212 12.312602 11.262875 10.000593 44 H 7.088383 8.245466 8.554783 7.776724 6.540889 45 H 5.419405 6.517968 6.812139 6.091191 4.901669 46 H 6.433008 7.420050 7.299395 6.144410 4.914542 47 H 6.774076 7.930509 8.086625 7.124360 5.812864 48 H 7.825881 8.928164 8.927565 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598585 6.415540 7.178361 7.192361 33 H 3.149583 3.674725 4.083347 4.072505 3.594062 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762423 4.039954 4.997052 5.053814 4.100737 36 H 7.294786 8.305981 9.593718 10.024599 9.210834 37 H 8.335318 9.139581 10.509400 11.159078 10.518873 38 H 10.049196 10.624154 12.009250 12.842805 12.381000 39 H 8.133327 8.164097 9.446230 10.582443 10.566432 40 H 5.880811 6.106237 7.444958 8.456412 8.301186 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732263 5.437746 5.220764 47 H 4.003936 4.722987 5.634999 5.956011 5.401825 48 H 2.662817 3.187497 3.923649 4.231867 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460275 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028782 4.975152 0.000000 35 H 2.829672 7.117553 4.765315 3.473882 0.000000 36 H 7.851142 8.754378 8.538576 5.212290 5.205247 37 H 9.142133 8.407007 9.278413 5.630308 6.814959 38 H 11.035568 9.153166 10.906528 7.019347 8.938885 39 H 9.428634 7.388997 9.489385 5.009763 8.078510 40 H 7.113392 6.462052 7.567460 2.739398 5.624325 41 H 3.368912 5.261426 4.239376 3.170840 4.520487 42 H 3.389608 7.958016 4.839469 6.929728 6.060681 43 H 2.135774 7.981636 4.095745 6.552526 4.572886 44 H 2.807000 5.154147 2.675761 3.642079 2.556319 45 H 4.104641 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246576 2.638702 3.062198 47 H 4.424134 8.587782 6.821952 3.869896 2.512085 48 H 3.062221 7.870180 5.725852 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456566 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801076 10.081911 7.314851 5.415111 42 H 11.087599 12.242198 13.914324 11.557591 9.474946 43 H 9.723909 11.167477 13.133761 11.531370 9.222993 44 H 6.023372 7.103499 9.054782 8.290111 6.096436 45 H 4.826327 5.526191 7.338648 6.660469 4.587224 46 H 5.802894 6.868013 8.444686 6.372258 4.036949 47 H 5.371055 6.958137 8.858603 7.544372 5.157894 48 H 6.700402 8.105628 9.917234 8.081470 5.697095 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986987 4.530109 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404353 47 H 4.891465 6.869914 5.981672 4.903238 4.822849 48 H 3.550729 5.128710 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507914944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000032 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000054 0.000000628 0.000000288 2 9 0.000000322 0.000001090 0.000000694 3 9 -0.000000392 0.000000446 -0.000000100 4 8 -0.000000116 -0.000000037 -0.000000296 5 7 0.000000526 -0.000000104 0.000000299 6 7 0.000000869 -0.000000583 0.000000342 7 7 0.000000895 -0.000000519 0.000000437 8 7 -0.000000305 0.000000048 -0.000000175 9 7 -0.000000542 -0.000002043 -0.000001254 10 6 0.000000884 -0.000000808 0.000000277 11 6 0.000000937 -0.000000020 0.000000629 12 6 0.000000551 0.000000026 0.000000325 13 6 0.000000127 0.000000518 0.000000169 14 6 -0.000000144 0.000000552 0.000000177 15 6 -0.000000574 0.000000846 -0.000000020 16 6 -0.000000013 0.000000429 0.000000094 17 6 -0.000000058 0.000000276 0.000000010 18 6 -0.000000136 -0.000000144 -0.000000002 19 6 -0.000000142 -0.000001912 -0.000000754 20 6 -0.000000205 -0.000000518 -0.000000306 21 6 -0.000000082 -0.000000651 -0.000000470 22 6 -0.000000126 -0.000001096 -0.000000591 23 6 -0.000000455 -0.000001282 -0.000000760 24 6 -0.000000540 -0.000001121 -0.000000924 25 6 -0.000000427 -0.000000795 -0.000000561 26 6 0.000000004 0.000000559 0.000000239 27 6 -0.000000147 0.000000380 0.000000018 28 6 -0.000000255 0.000000584 0.000000174 29 6 -0.000000020 0.000000989 0.000000313 30 6 0.000000143 0.000001122 0.000000540 31 6 0.000000110 0.000000939 0.000000503 32 1 0.000000971 -0.000001091 0.000000184 33 1 0.000000890 0.000000233 0.000000685 34 1 -0.000000208 -0.000000180 0.000000006 35 1 -0.000000048 0.000000969 0.000000336 36 1 0.000000035 0.000000170 0.000000107 37 1 0.000000083 -0.000000497 -0.000000162 38 1 -0.000000011 -0.000001244 -0.000000505 39 1 -0.000000595 -0.000001373 -0.000000942 40 1 -0.000000522 -0.000000625 -0.000000605 41 1 -0.000000312 0.000000128 -0.000000156 42 1 -0.000000090 0.000001115 0.000000410 43 1 0.000000217 0.000001431 0.000000751 44 1 0.000000611 0.000000492 0.000000529 45 1 0.000000493 0.000000057 0.000000404 46 1 -0.000000758 0.000000571 -0.000000277 47 1 -0.000000761 0.000001020 -0.000000073 48 1 -0.000000629 0.000001023 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000046 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 110 DE= -6.37D-12 DEPred=-1.79D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 Eigenvalues --- 0.00176 0.00299 0.00316 0.00430 0.00501 Eigenvalues --- 0.00813 0.00967 0.01162 0.01473 0.01644 Eigenvalues --- 0.01810 0.01926 0.02053 0.02080 0.02083 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02270 0.02298 0.02355 0.02418 Eigenvalues --- 0.02498 0.02550 0.03280 0.04694 0.04718 Eigenvalues --- 0.04937 0.05156 0.05517 0.05580 0.05599 Eigenvalues --- 0.05872 0.06112 0.06757 0.06961 0.07453 Eigenvalues --- 0.07852 0.08506 0.08658 0.09851 0.12836 Eigenvalues --- 0.15375 0.15610 0.15744 0.15938 0.15973 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16027 Eigenvalues --- 0.16045 0.16136 0.16356 0.16842 0.18631 Eigenvalues --- 0.19026 0.19360 0.21095 0.22056 0.22198 Eigenvalues --- 0.22481 0.23108 0.23261 0.23472 0.23903 Eigenvalues --- 0.24133 0.24561 0.24766 0.25013 0.25070 Eigenvalues --- 0.25101 0.25350 0.25798 0.26491 0.26883 Eigenvalues --- 0.27914 0.29595 0.30234 0.31466 0.31879 Eigenvalues --- 0.33194 0.34172 0.34441 0.34509 0.34592 Eigenvalues --- 0.34732 0.34753 0.34826 0.35358 0.35421 Eigenvalues --- 0.35430 0.35485 0.35499 0.35534 0.35659 Eigenvalues --- 0.35879 0.35989 0.36151 0.37045 0.37567 Eigenvalues --- 0.40516 0.40610 0.41565 0.42463 0.42612 Eigenvalues --- 0.43028 0.44454 0.45517 0.46039 0.46781 Eigenvalues --- 0.46975 0.47084 0.47691 0.48018 0.48120 Eigenvalues --- 0.48513 0.49184 0.49634 0.51183 0.52086 Eigenvalues --- 0.53007 0.54382 0.54687 0.56716 0.59861 Eigenvalues --- 0.66780 0.68041 1.27422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.82066527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76345685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55961 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57803 0.00000 0.00000 0.00001 0.00001 2.57804 D16 0.53800 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54224 0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60330 0.00000 0.00000 0.00002 0.00002 -0.60329 D19 -2.64334 0.00000 0.00000 0.00002 0.00002 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00001 0.00001 0.92864 D31 3.04467 0.00000 0.00000 0.00001 0.00001 3.04468 D32 -1.12491 0.00000 0.00000 0.00001 0.00001 -1.12490 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05679 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13812 0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97792 -0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00746 0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 -0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36329 D64 -0.80570 -0.00000 0.00000 -0.00000 -0.00000 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00000 -0.00000 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30256 D68 -2.86643 -0.00000 0.00000 -0.00000 -0.00000 -2.86643 D69 -0.01274 0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10478 -0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87568 -0.00000 0.00000 -0.00004 -0.00004 2.87563 D74 -0.26694 -0.00000 0.00000 -0.00004 -0.00004 -0.26699 D75 -0.28147 -0.00000 0.00000 -0.00004 -0.00004 -0.28151 D76 2.85910 -0.00000 0.00000 -0.00004 -0.00004 2.85905 D77 3.13090 0.00000 0.00000 -0.00000 -0.00000 3.13090 D78 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.591054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976951 6.695878 2 9 0 -1.993769 10.815513 2.800093 3 9 0 2.388011 9.358654 -0.035172 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938789 7 7 0 2.689364 12.625416 4.551741 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765740 4.211891 11.969810 10 6 0 3.042727 11.808922 5.576654 11 6 0 1.465892 12.211280 4.272132 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259665 20 6 0 0.122770 6.436820 8.679323 21 6 0 -0.115452 6.359799 10.059218 22 6 0 0.815430 5.786071 10.908557 23 6 0 2.015121 5.281610 10.386990 24 6 0 2.268599 5.359672 9.011269 25 6 0 1.327913 5.932767 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185955 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504868 0.054686 30 6 0 -0.781142 10.868674 0.796919 31 6 0 -0.894113 10.438533 2.108586 32 1 0 4.000727 11.864049 6.076386 33 1 0 0.809902 12.608176 3.509859 34 1 0 0.896689 7.978653 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070130 8.957616 37 1 0 -1.029333 6.766373 10.479666 38 1 0 0.623680 5.733477 11.974792 39 1 0 3.196909 4.969002 8.608384 40 1 0 1.518703 5.986846 7.104740 41 1 0 1.958576 8.674417 2.424218 42 1 0 0.461079 10.822338 -0.974528 43 1 0 -1.567673 11.481687 0.370865 44 1 0 -0.941766 11.084259 4.839890 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638393 47 1 0 -2.261367 6.517979 3.635952 48 1 0 -1.366065 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595183 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348558 7 N 7.627049 5.317495 5.639355 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683196 13.134188 9.003077 10.162472 10 C 7.212738 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247919 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437504 3.842947 15 C 3.712527 3.805994 5.594901 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930196 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235306 7.969157 9.163727 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197446 6.756148 7.997356 24 C 6.292586 9.301219 9.891623 5.598237 7.133013 25 C 4.977817 7.982357 8.955255 4.460302 6.109930 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911404 6.799192 4.784354 3.123217 33 H 6.770906 3.402643 5.061331 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242185 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844085 37 H 4.418990 8.735073 11.356055 6.572382 7.302783 38 H 6.765740 10.809867 12.668623 7.976311 8.807523 39 H 7.118184 9.739664 9.728022 5.785094 7.457359 40 H 4.922084 7.360942 7.943748 3.609395 5.608181 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310781 6.150721 3.359431 2.072050 45 H 3.494616 3.840858 6.765598 2.718807 2.043684 46 H 4.204256 4.648607 5.471179 2.622918 5.177454 47 H 3.462103 4.386236 6.569878 3.940318 5.954645 48 H 4.608888 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432131 0.000000 9 N 9.177867 11.268263 7.627241 0.000000 10 C 1.320834 1.357194 5.737819 9.955404 0.000000 11 C 2.201402 1.321580 5.663896 11.337274 2.085684 12 C 2.431923 3.599885 3.369581 10.035229 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286446 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925861 3.169078 10.357253 6.777161 16 C 4.712080 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037040 2.305437 7.755985 7.346729 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245465 10.393330 6.482126 1.162500 9.107808 20 C 5.632271 7.869121 2.461145 5.389698 6.856543 21 C 6.549680 8.800981 3.730700 4.829857 7.730486 22 C 7.272749 9.523517 4.875030 3.508366 8.346543 23 C 7.192215 9.404054 5.085669 2.591194 8.173195 24 C 6.365122 8.535541 4.248331 3.508817 7.347698 25 C 5.532557 7.729286 2.867772 4.830918 6.648216 26 C 4.016757 4.363155 4.421263 11.334531 4.646424 27 C 4.388659 4.473574 5.177135 11.499835 4.768885 28 C 5.472379 5.046932 6.526385 12.812882 5.613626 29 C 6.164073 5.500200 7.201683 13.904158 6.285837 30 C 5.905933 5.406408 6.683360 13.777532 6.192891 31 C 4.901065 4.857239 5.358595 12.559022 5.422561 32 H 2.100242 2.150325 6.358963 9.661428 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255722 5.040983 1.904535 8.155328 4.397427 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901061 8.926671 3.349461 7.712913 8.201051 37 H 6.922044 9.126741 4.072057 5.633705 8.127023 38 H 8.106179 10.337677 5.833587 3.491101 9.148715 39 H 6.621114 8.679552 4.888205 3.492273 7.483292 40 H 5.116861 7.208250 2.520877 5.645223 6.209208 41 H 4.180576 4.546515 4.919688 10.691038 4.575844 42 H 7.111245 6.225431 8.275001 14.905525 7.110291 43 H 6.702889 6.075377 7.445078 14.691180 6.961545 44 H 3.259875 3.955162 4.079741 10.964753 4.116326 45 H 2.521520 4.186220 2.760635 9.208585 3.749924 46 H 5.635318 6.960768 2.985407 9.629143 6.663783 47 H 6.634473 7.915125 3.468625 10.540268 7.739109 48 H 6.076570 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375947 8.958929 8.918265 8.913416 9.256377 20 C 7.387266 5.359609 5.275727 4.929671 5.473851 21 C 8.380385 6.405419 6.522582 6.142142 6.763100 22 C 9.260052 7.483840 7.588117 7.339694 7.878682 23 C 9.258157 7.670879 7.619603 7.537170 7.927585 24 C 8.369486 6.824741 6.587484 6.593315 6.867891 25 C 7.391717 5.626508 5.332381 5.231775 5.558149 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687462 5.082115 4.350931 5.121833 5.092831 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108420 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399754 2.662406 1.921862 2.469286 3.061162 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668804 37 H 8.625929 6.561967 6.816670 6.309086 7.040210 38 H 10.099615 8.346821 8.550954 8.270921 8.856914 39 H 8.616849 7.279906 6.927668 7.069043 7.210606 40 H 6.838863 5.136538 4.613819 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519624 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069891 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359233 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718920 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769544 7.948972 7.063362 8.907678 7.160213 33 H 5.721093 7.615804 7.214211 11.288838 8.079675 34 H 2.422264 4.169645 3.154447 7.092793 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614417 9.866041 44 H 3.376297 5.132745 5.001087 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911983 6.702076 27 C 8.692670 9.599126 9.350889 8.127893 7.044133 28 C 10.075424 10.981999 10.709318 9.464471 8.405338 29 C 10.838694 11.844920 11.698455 10.508242 9.367751 30 C 10.322949 11.429222 11.445691 10.350148 9.120510 31 C 8.969667 10.099873 10.177891 9.134802 7.873269 32 H 7.943718 8.392724 8.114952 7.343073 6.834481 33 H 9.099044 10.063890 10.120576 9.215971 8.157985 34 H 5.100225 5.994689 5.839510 4.721678 3.527336 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655638 7.380574 6.398145 42 H 11.915963 12.911129 12.735729 11.524928 10.406451 43 H 11.054721 12.213197 12.312601 11.262887 10.000606 44 H 7.088349 8.245438 8.554778 7.776743 6.540910 45 H 5.419369 6.517938 6.812134 6.091211 4.901694 46 H 6.433013 7.420053 7.299390 6.144396 4.914527 47 H 6.774091 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192345 33 H 3.149598 3.674749 4.083371 4.072521 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335287 9.139553 10.509372 11.159049 10.518843 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133352 8.164124 9.446256 10.582469 10.566456 40 H 5.880843 6.106270 7.444989 8.456441 8.301213 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321366 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401826 48 H 2.662818 3.187497 3.923649 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028789 4.975167 0.000000 35 H 2.829672 7.117554 4.765312 3.473883 0.000000 36 H 7.851140 8.754384 8.538560 5.212289 5.205248 37 H 9.142102 8.406942 9.278344 5.630282 6.814947 38 H 11.035545 9.153117 10.906478 7.019328 8.938877 39 H 9.428658 7.389100 9.489454 5.009787 8.078518 40 H 7.113421 6.462157 7.567535 2.739440 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520487 42 H 3.389608 7.957994 4.839485 6.929728 6.060680 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807001 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406778 6.246591 2.638697 3.062198 47 H 4.424135 8.587783 6.821957 3.869894 2.512084 48 H 3.062223 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305358 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314880 5.415146 42 H 11.087599 12.242170 13.914303 11.557616 9.474973 43 H 9.723907 11.167446 13.133738 11.531393 9.223019 44 H 6.023361 7.103441 9.054739 8.290147 6.096480 45 H 4.826319 5.526129 7.338604 6.660507 4.587276 46 H 5.802897 6.868023 8.444693 6.372239 4.036923 47 H 5.371064 6.958163 8.858622 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490490 6.392860 6.056016 4.762064 4.404353 47 H 4.891466 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507074646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000031 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000000633 0.000000367 2 9 0.000000399 0.000001066 0.000000696 3 9 -0.000000357 0.000000412 -0.000000098 4 8 -0.000000080 -0.000000119 -0.000000071 5 7 0.000000706 -0.000000256 0.000000764 6 7 0.000000573 -0.000000476 -0.000000054 7 7 0.000001270 -0.000000339 0.000000452 8 7 -0.000000141 0.000000037 -0.000000180 9 7 -0.000000521 -0.000002064 -0.000001232 10 6 0.000000843 -0.000000806 0.000000399 11 6 0.000000653 -0.000000354 0.000000507 12 6 0.000000660 0.000000296 0.000000296 13 6 0.000000076 0.000000355 0.000000277 14 6 -0.000000145 0.000000597 0.000000149 15 6 -0.000000680 0.000000872 -0.000000038 16 6 -0.000000244 0.000000379 0.000000163 17 6 -0.000000143 0.000000269 0.000000024 18 6 -0.000000141 -0.000000057 -0.000000211 19 6 -0.000000231 -0.000001825 -0.000000834 20 6 -0.000000173 -0.000000502 -0.000000436 21 6 -0.000000104 -0.000000746 -0.000000272 22 6 -0.000000239 -0.000001070 -0.000000534 23 6 -0.000000316 -0.000001360 -0.000000798 24 6 -0.000000487 -0.000001121 -0.000000850 25 6 -0.000000362 -0.000000707 -0.000000612 26 6 -0.000000038 0.000000571 0.000000167 27 6 -0.000000157 0.000000360 0.000000066 28 6 -0.000000264 0.000000659 0.000000045 29 6 -0.000000016 0.000000961 0.000000335 30 6 0.000000110 0.000001115 0.000000643 31 6 0.000000040 0.000000954 0.000000440 32 1 0.000001000 -0.000001085 0.000000196 33 1 0.000000896 0.000000301 0.000000631 34 1 -0.000000166 -0.000000066 -0.000000162 35 1 -0.000000007 0.000001011 0.000000342 36 1 -0.000000044 0.000000204 0.000000070 37 1 0.000000082 -0.000000578 -0.000000150 38 1 -0.000000050 -0.000001274 -0.000000512 39 1 -0.000000579 -0.000001332 -0.000000962 40 1 -0.000000474 -0.000000629 -0.000000549 41 1 -0.000000322 0.000000118 -0.000000129 42 1 -0.000000091 0.000001121 0.000000399 43 1 0.000000234 0.000001430 0.000000742 44 1 0.000000571 0.000000448 0.000000616 45 1 0.000000466 0.000000030 0.000000277 46 1 -0.000000720 0.000000557 -0.000000264 47 1 -0.000000726 0.000001024 -0.000000082 48 1 -0.000000635 0.000000990 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000053 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 22 111 DE= 6.00D-11 DEPred=-1.59D-11 R=-3.77D+00 Trust test=-3.77D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00176 0.00284 0.00325 0.00412 0.00596 Eigenvalues --- 0.00800 0.00960 0.01157 0.01483 0.01646 Eigenvalues --- 0.01810 0.01926 0.02051 0.02080 0.02082 Eigenvalues --- 0.02139 0.02153 0.02174 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02270 0.02299 0.02362 0.02418 Eigenvalues --- 0.02498 0.02544 0.03275 0.04698 0.04708 Eigenvalues --- 0.04882 0.05178 0.05516 0.05579 0.05595 Eigenvalues --- 0.05845 0.06115 0.06758 0.06946 0.07471 Eigenvalues --- 0.07758 0.08503 0.08649 0.09839 0.12839 Eigenvalues --- 0.15393 0.15575 0.15768 0.15944 0.15983 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16027 Eigenvalues --- 0.16048 0.16137 0.16393 0.16817 0.18538 Eigenvalues --- 0.19038 0.19328 0.21191 0.22017 0.22078 Eigenvalues --- 0.22386 0.23104 0.23261 0.23446 0.23906 Eigenvalues --- 0.24134 0.24532 0.24766 0.25012 0.25056 Eigenvalues --- 0.25108 0.25352 0.25805 0.26441 0.26876 Eigenvalues --- 0.27932 0.29594 0.30230 0.31516 0.31862 Eigenvalues --- 0.33165 0.34188 0.34446 0.34508 0.34593 Eigenvalues --- 0.34720 0.34771 0.34840 0.35358 0.35421 Eigenvalues --- 0.35427 0.35487 0.35499 0.35541 0.35634 Eigenvalues --- 0.35835 0.35981 0.36148 0.37081 0.37556 Eigenvalues --- 0.40447 0.40544 0.41540 0.42458 0.42607 Eigenvalues --- 0.43019 0.44417 0.45517 0.45937 0.46737 Eigenvalues --- 0.46977 0.47048 0.47717 0.48010 0.48122 Eigenvalues --- 0.48487 0.49170 0.49425 0.51198 0.51911 Eigenvalues --- 0.52992 0.54290 0.54618 0.56720 0.59883 Eigenvalues --- 0.66846 0.68006 1.27430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.90619022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75601325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.960267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976956 6.695882 2 9 0 -1.993769 10.815519 2.800093 3 9 0 2.387999 9.358637 -0.035180 4 8 0 1.080969 8.426202 4.480683 5 7 0 1.111593 11.204811 5.090106 6 7 0 2.123538 10.932246 5.938801 7 7 0 2.689393 12.625390 4.551735 8 7 0 -0.489883 7.380832 6.490548 9 7 0 3.765747 4.211901 11.969810 10 6 0 3.042737 11.808907 5.576664 11 6 0 1.465920 12.211261 4.272119 12 6 0 -0.110281 10.434047 5.116550 13 6 0 -0.055154 9.193708 4.184744 14 6 0 -1.353016 8.343200 4.379388 15 6 0 -1.366647 7.119367 3.456410 16 6 0 -1.476257 7.894449 5.808795 17 6 0 -2.183983 7.277412 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980463 4.691932 11.259665 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115476 6.359748 10.059212 22 6 0 0.815408 5.786022 10.908551 23 6 0 2.015125 5.281616 10.386991 24 6 0 2.268626 5.359731 9.011277 25 6 0 1.327938 5.932823 8.170693 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185948 9.288716 1.978975 28 6 0 1.300795 9.718912 0.666413 29 6 0 0.337342 10.504859 0.054681 30 6 0 -0.781147 10.868671 0.796916 31 6 0 -0.894117 10.438534 2.108584 32 1 0 4.000732 11.864032 6.076406 33 1 0 0.809942 12.608152 3.509833 34 1 0 0.896686 7.978658 5.329823 35 1 0 -2.211444 8.977896 4.142849 36 1 0 -2.733969 7.070133 8.957618 37 1 0 -1.029379 6.766276 10.479657 38 1 0 0.623638 5.733386 11.974780 39 1 0 3.196956 4.969103 8.608396 40 1 0 1.518748 5.986941 7.104754 41 1 0 1.958567 8.674408 2.424214 42 1 0 0.461069 10.822326 -0.974534 43 1 0 -1.567677 11.481686 0.370861 44 1 0 -0.941758 11.084270 4.839884 45 1 0 -0.250785 10.109823 6.149146 46 1 0 -0.486064 6.498854 3.638394 47 1 0 -2.261380 6.517989 3.635962 48 1 0 -1.366082 7.427763 2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792783 0.000000 5 N 5.441711 3.878013 5.595187 2.844820 0.000000 6 N 5.932553 5.178546 6.183416 3.081123 1.348557 7 N 7.627055 5.317508 5.639353 4.497249 2.190282 8 N 2.553689 5.261008 7.401286 2.756797 4.375932 9 N 9.342718 12.683198 13.134186 9.003077 10.162463 10 C 7.212736 5.836314 6.158351 4.061083 2.081102 11 C 6.590350 4.010537 5.247906 3.810296 1.344467 12 C 4.083899 3.009821 5.825652 2.419678 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594899 2.957664 5.049900 16 C 1.734544 4.225252 7.157398 2.930195 4.262861 17 C 1.713002 6.334370 9.519321 4.972456 5.920385 18 C 2.540604 6.347054 8.769553 4.067627 5.338470 19 C 8.183047 11.567441 12.235304 7.969157 9.163718 20 C 3.979620 7.630077 9.466300 4.743877 6.049295 21 C 4.695143 8.722196 10.823930 6.068089 7.047862 22 C 6.069150 9.946578 11.619030 6.954032 7.956463 23 C 6.759138 10.210599 11.197445 6.756149 7.997349 24 C 6.292589 9.301207 9.891606 5.598219 7.132970 25 C 4.977820 7.982344 8.955237 4.460282 6.109884 26 C 5.261053 2.372395 3.624050 2.357579 3.009884 27 C 6.418431 3.621596 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835694 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602608 1.352604 4.066225 3.684738 3.674170 32 H 8.000486 6.911415 6.799220 4.784352 3.123217 33 H 6.770923 3.402655 5.061297 4.301710 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242178 35 H 2.843760 2.286315 6.225413 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036193 6.844089 37 H 4.418987 8.735109 11.356082 6.572414 7.302850 38 H 6.765738 10.809893 12.668644 7.976334 8.807572 39 H 7.118188 9.739640 9.727991 5.785063 7.457289 40 H 4.922091 7.360914 7.943714 3.609349 5.608097 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364793 2.554701 4.507724 5.765582 5.433822 44 H 4.146284 2.310780 6.150719 3.359431 2.072051 45 H 3.494620 3.840854 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471173 2.622921 5.177452 47 H 3.462094 4.386235 6.569877 3.940320 5.954644 48 H 4.608882 3.467644 4.877596 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432121 0.000000 9 N 9.177851 11.268237 7.627242 0.000000 10 C 1.320834 1.357194 5.737807 9.955378 0.000000 11 C 2.201402 1.321580 5.663889 11.337258 2.085684 12 C 2.431922 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409497 2.965171 10.001246 4.286448 14 C 4.606664 5.891342 2.475509 10.044096 5.724267 15 C 5.734257 6.925856 3.169080 10.357259 6.777162 16 C 4.712073 6.427646 1.304424 8.888075 5.983157 17 C 6.031008 8.037043 2.305437 7.755987 7.346724 18 C 5.243596 7.367130 1.377548 6.858368 6.549685 19 C 8.245450 10.393306 6.482127 1.162500 9.107783 20 C 5.632262 7.869111 2.461146 5.389699 6.856529 21 C 6.549711 8.801015 3.730705 4.829857 7.730516 22 C 7.272774 9.523543 4.875034 3.508366 8.346565 23 C 7.192202 9.404034 5.085670 2.591194 8.173172 24 C 6.365067 8.535476 4.248329 3.508818 7.347631 25 C 5.532500 7.729221 2.867768 4.830918 6.648149 26 C 4.016770 4.363157 4.421263 11.334532 4.646434 27 C 4.388677 4.473571 5.177134 11.499835 4.768898 28 C 5.472400 5.046934 6.526384 12.812882 5.613644 29 C 6.164092 5.500209 7.201683 13.904158 6.285857 30 C 5.905948 5.406420 6.683360 13.777532 6.192909 31 C 4.901077 4.857249 5.358596 12.559023 5.422575 32 H 2.100242 2.150325 6.358948 9.661394 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255719 5.040966 1.904534 8.155329 4.397416 35 H 5.083011 6.122875 3.320554 10.940879 6.138148 36 H 6.901054 8.926675 3.349461 7.712918 8.201046 37 H 6.922107 9.126814 4.072067 5.633704 8.127090 38 H 8.106225 10.337729 5.833593 3.491101 9.148764 39 H 6.621030 8.679449 4.888200 3.492274 7.483187 40 H 5.116763 7.208142 2.520869 5.645223 6.209097 41 H 4.180594 4.546505 4.919686 10.691037 4.575855 42 H 7.111265 6.225441 8.275001 14.905524 7.110312 43 H 6.702903 6.075394 7.445079 14.691181 6.961563 44 H 3.259873 3.955166 4.079747 10.964757 4.116326 45 H 2.521514 4.186220 2.760637 9.208590 3.749921 46 H 5.635323 6.960758 2.985411 9.629151 6.663781 47 H 6.634474 7.915121 3.468625 10.540272 7.739108 48 H 6.076578 6.932347 4.175694 11.318304 6.976532 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380374 1.552334 0.000000 14 C 4.787462 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207152 4.782716 4.811490 3.912241 4.669194 18 C 6.670129 4.379786 4.263670 3.667413 4.342862 19 C 10.375932 8.958931 8.918266 8.913418 9.256382 20 C 7.387263 5.359615 5.275729 4.929672 5.473852 21 C 8.380422 6.405455 6.522602 6.142149 6.763094 22 C 9.260080 7.483870 7.588134 7.339700 7.878679 23 C 9.258146 7.670883 7.619605 7.537172 7.927589 24 C 8.369434 6.824718 6.587469 6.593313 6.867902 25 C 7.391665 5.626480 5.332364 5.231771 5.558160 26 C 3.299993 2.514539 1.523586 2.534764 2.994771 27 C 3.725341 3.582787 2.532741 3.619712 3.661234 28 C 4.386363 4.722951 3.806979 4.766705 4.653704 29 C 4.687460 5.082116 4.350931 5.121833 5.092829 30 C 4.350735 4.392972 3.848370 4.420310 4.633897 31 C 3.659674 3.108420 2.562009 3.123710 3.613418 32 H 3.130702 4.457198 5.211452 6.628631 7.627908 33 H 1.081161 2.855711 3.586409 4.860486 5.904842 34 H 4.399738 2.662405 1.921861 2.469286 3.061165 35 H 4.898404 2.735572 2.167467 1.093475 2.153836 36 H 8.125525 5.740510 5.870770 4.948527 5.668799 37 H 8.626002 6.562028 6.816705 6.309098 7.040201 38 H 10.099668 8.346866 8.550979 8.270929 8.856907 39 H 8.616765 7.279863 6.927640 7.069037 7.210622 40 H 6.838770 5.136481 4.613781 4.607234 4.787307 41 H 4.020794 3.824282 2.724741 3.859920 3.813218 42 H 5.519622 6.130131 5.434799 6.172637 6.056874 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809743 4.220781 45 H 3.299447 1.091384 2.176330 2.732748 4.175979 46 H 6.069880 4.220414 2.783239 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170071 1.092905 48 H 5.863166 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451106 2.423843 25 C 4.158130 3.762431 2.485272 3.716504 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229713 6.544271 10.511038 7.359233 28 C 6.122480 8.522539 7.896950 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538314 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528004 6.853196 6.606905 11.479464 7.760308 32 H 6.769536 7.948961 7.063348 8.907645 7.160194 33 H 5.721095 7.615819 7.214216 11.288827 8.079675 34 H 2.422263 4.169646 3.154448 7.092794 3.767673 35 H 2.118899 4.261975 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603787 2.939300 37 H 4.825913 2.737472 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632055 2.674495 3.407323 40 H 3.779967 4.033674 2.685933 4.590964 2.151840 41 H 4.884848 7.125357 6.264159 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515194 8.777078 8.662187 13.614419 9.866043 44 H 3.376305 5.132760 5.001098 9.872153 6.121543 45 H 2.554506 3.921233 3.532271 8.118615 4.475743 46 H 2.763839 4.791487 4.182291 8.565370 5.077942 47 H 2.689287 4.480341 4.393029 9.430390 5.579091 48 H 3.434349 5.703658 5.399135 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029681 9.069764 9.021352 7.911968 6.702059 27 C 8.692686 9.599140 9.350888 8.127877 7.044115 28 C 10.075439 10.982013 10.709318 9.464455 8.405321 29 C 10.838711 11.844935 11.698456 10.508226 9.367735 30 C 10.322967 11.429238 11.445692 10.350134 9.120495 31 C 8.969686 10.099889 10.177893 9.134788 7.873254 32 H 7.943743 8.392742 8.114923 7.342996 6.834406 33 H 9.099084 10.063921 10.120568 9.215924 8.157938 34 H 5.100241 5.994703 5.839511 4.721663 3.527316 35 H 6.800819 8.069982 8.397361 7.540805 6.166297 36 H 2.928252 4.248900 5.272171 5.287184 4.290899 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243331 9.035129 8.655637 7.380557 6.398125 42 H 11.915979 12.911143 12.735729 11.524913 10.406435 43 H 11.054740 12.213213 12.312603 11.262874 10.000592 44 H 7.088388 8.245470 8.554785 7.776724 6.540888 45 H 5.419409 6.517971 6.812140 6.091190 4.901668 46 H 6.433008 7.420050 7.299395 6.144411 4.914543 47 H 6.774075 7.930508 8.086625 7.124362 5.812866 48 H 7.825881 8.928164 8.927566 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615583 5.598590 6.415545 7.178367 7.192366 33 H 3.149581 3.674720 4.083342 4.072502 3.594062 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100738 36 H 7.294786 8.305980 9.593718 10.024599 9.210834 37 H 8.335320 9.139583 10.509402 11.159080 10.518876 38 H 10.049198 10.624155 12.009251 12.842807 12.381003 39 H 8.133324 8.164094 9.446227 10.582440 10.566430 40 H 5.880808 6.106234 7.444954 8.456409 8.301183 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732262 5.437746 5.220764 47 H 4.003936 4.722986 5.634999 5.956011 5.401825 48 H 2.662817 3.187497 3.923649 4.231866 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094279 4.161989 0.000000 34 H 4.431066 5.028780 4.975149 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851143 8.754373 8.538578 5.212290 5.205246 37 H 9.142136 8.407006 9.278420 5.630310 6.814960 38 H 11.035571 9.153163 10.906532 7.019348 8.938886 39 H 9.428632 7.388983 9.489376 5.009761 8.078510 40 H 7.113390 6.462039 7.567450 2.739394 5.624325 41 H 3.368912 5.261430 4.239370 3.170840 4.520487 42 H 3.389608 7.958022 4.839467 6.929728 6.060682 43 H 2.135774 7.981642 4.095747 6.552525 4.572887 44 H 2.807000 5.154147 2.675763 3.642080 2.556320 45 H 4.104640 4.599776 3.785864 2.555356 3.025008 46 H 4.245928 7.406779 6.246574 2.638702 3.062198 47 H 4.424134 8.587782 6.821951 3.869896 2.512085 48 H 3.062221 7.870181 5.725851 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305333 0.000000 38 H 4.707832 2.456566 0.000000 39 H 6.301758 4.959169 4.305651 0.000000 40 H 4.763613 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801077 10.081912 7.314848 5.415106 42 H 11.087600 12.242201 13.914326 11.557588 9.474942 43 H 9.723910 11.167480 13.133763 11.531368 9.222991 44 H 6.023375 7.103506 9.054787 8.290109 6.096433 45 H 4.826327 5.526196 7.338653 6.660467 4.587220 46 H 5.802894 6.868012 8.444685 6.372260 4.036952 47 H 5.371055 6.958135 8.858601 7.544374 5.157897 48 H 6.700402 8.105628 9.917234 8.081471 5.697096 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762067 4.404353 47 H 4.891465 6.869914 5.981672 4.903240 4.822848 48 H 3.550729 5.128709 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508177032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000033 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000611 0.000000293 2 9 0.000000327 0.000001085 0.000000704 3 9 -0.000000390 0.000000446 -0.000000105 4 8 -0.000000097 -0.000000043 -0.000000348 5 7 0.000000483 -0.000000020 0.000000249 6 7 0.000000949 -0.000000637 0.000000424 7 7 0.000000782 -0.000000559 0.000000411 8 7 -0.000000278 0.000000006 -0.000000112 9 7 -0.000000513 -0.000002061 -0.000001230 10 6 0.000000898 -0.000000791 0.000000267 11 6 0.000000998 0.000000026 0.000000603 12 6 0.000000544 -0.000000031 0.000000289 13 6 0.000000157 0.000000535 0.000000168 14 6 -0.000000132 0.000000514 0.000000165 15 6 -0.000000577 0.000000864 -0.000000007 16 6 -0.000000103 0.000000488 0.000000021 17 6 -0.000000021 0.000000294 -0.000000033 18 6 -0.000000125 -0.000000185 0.000000113 19 6 -0.000000216 -0.000001864 -0.000000824 20 6 -0.000000214 -0.000000504 -0.000000319 21 6 -0.000000046 -0.000000658 -0.000000531 22 6 -0.000000084 -0.000001111 -0.000000610 23 6 -0.000000479 -0.000001272 -0.000000757 24 6 -0.000000552 -0.000001120 -0.000000897 25 6 -0.000000459 -0.000000791 -0.000000505 26 6 0.000000013 0.000000562 0.000000230 27 6 -0.000000134 0.000000378 0.000000001 28 6 -0.000000281 0.000000589 0.000000194 29 6 0.000000010 0.000000985 0.000000302 30 6 0.000000146 0.000001121 0.000000544 31 6 0.000000080 0.000000941 0.000000508 32 1 0.000000964 -0.000001094 0.000000181 33 1 0.000000919 0.000000219 0.000000727 34 1 -0.000000216 -0.000000189 0.000000054 35 1 -0.000000050 0.000000990 0.000000334 36 1 0.000000038 0.000000163 0.000000104 37 1 0.000000082 -0.000000494 -0.000000152 38 1 -0.000000003 -0.000001242 -0.000000516 39 1 -0.000000603 -0.000001376 -0.000000932 40 1 -0.000000514 -0.000000634 -0.000000618 41 1 -0.000000321 0.000000135 -0.000000156 42 1 -0.000000091 0.000001114 0.000000412 43 1 0.000000213 0.000001433 0.000000751 44 1 0.000000596 0.000000501 0.000000518 45 1 0.000000480 0.000000060 0.000000433 46 1 -0.000000752 0.000000573 -0.000000276 47 1 -0.000000762 0.000001020 -0.000000072 48 1 -0.000000628 0.000001026 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000620 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 0.000000056 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 22 112 DE= -2.91D-11 DEPred=-1.96D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00179 0.00301 0.00317 0.00432 0.00504 Eigenvalues --- 0.00815 0.00968 0.01164 0.01476 0.01645 Eigenvalues --- 0.01810 0.01926 0.02054 0.02080 0.02084 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02299 0.02358 0.02418 Eigenvalues --- 0.02497 0.02548 0.03279 0.04698 0.04715 Eigenvalues --- 0.04942 0.05156 0.05517 0.05582 0.05599 Eigenvalues --- 0.05875 0.06117 0.06757 0.06952 0.07454 Eigenvalues --- 0.07858 0.08505 0.08639 0.09851 0.12832 Eigenvalues --- 0.15339 0.15608 0.15746 0.15940 0.15973 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16026 Eigenvalues --- 0.16049 0.16134 0.16348 0.16802 0.18606 Eigenvalues --- 0.19010 0.19345 0.21058 0.22055 0.22200 Eigenvalues --- 0.22500 0.23106 0.23263 0.23480 0.23905 Eigenvalues --- 0.24133 0.24566 0.24766 0.25013 0.25072 Eigenvalues --- 0.25101 0.25354 0.25799 0.26494 0.26877 Eigenvalues --- 0.27928 0.29590 0.30229 0.31462 0.31904 Eigenvalues --- 0.33179 0.34133 0.34439 0.34508 0.34586 Eigenvalues --- 0.34722 0.34747 0.34827 0.35357 0.35420 Eigenvalues --- 0.35432 0.35487 0.35500 0.35530 0.35661 Eigenvalues --- 0.35858 0.35988 0.36149 0.37042 0.37591 Eigenvalues --- 0.40449 0.40545 0.41533 0.42464 0.42693 Eigenvalues --- 0.43025 0.44456 0.45515 0.46046 0.46807 Eigenvalues --- 0.46982 0.47070 0.47697 0.48008 0.48109 Eigenvalues --- 0.48538 0.49139 0.49690 0.51171 0.52085 Eigenvalues --- 0.53109 0.54409 0.54751 0.56771 0.59854 Eigenvalues --- 0.66740 0.67981 1.27439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.29508213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79132827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.085103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800093 3 9 0 2.388011 9.358654 -0.035172 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204815 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689364 12.625416 4.551741 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765740 4.211891 11.969811 10 6 0 3.042727 11.808921 5.576654 11 6 0 1.465892 12.211281 4.272132 12 6 0 -0.110284 10.434040 5.116554 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366635 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183982 7.277410 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691923 11.259666 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115451 6.359800 10.059218 22 6 0 0.815431 5.786072 10.908558 23 6 0 2.015121 5.281610 10.386991 24 6 0 2.268598 5.359671 9.011269 25 6 0 1.327913 5.932766 8.170685 26 6 0 0.069555 9.646428 2.735330 27 6 0 1.185955 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504868 0.054686 30 6 0 -0.781143 10.868674 0.796919 31 6 0 -0.894114 10.438533 2.108586 32 1 0 4.000727 11.864049 6.076386 33 1 0 0.809902 12.608176 3.509859 34 1 0 0.896689 7.978653 5.329822 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733966 7.070129 8.957616 37 1 0 -1.029332 6.766375 10.479666 38 1 0 0.623681 5.733479 11.974792 39 1 0 3.196908 4.969001 8.608384 40 1 0 1.518703 5.986844 7.104740 41 1 0 1.958576 8.674417 2.424218 42 1 0 0.461078 10.822338 -0.974528 43 1 0 -1.567674 11.481687 0.370865 44 1 0 -0.941766 11.084259 4.839891 45 1 0 -0.250783 10.109814 6.149150 46 1 0 -0.486051 6.498848 3.638393 47 1 0 -2.261366 6.517979 3.635952 48 1 0 -1.366065 7.427756 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441707 3.878007 5.595183 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081119 1.348557 7 N 7.627049 5.317495 5.639355 4.497264 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375937 9 N 9.342716 12.683197 13.134189 9.003078 10.162473 10 C 7.212738 5.836304 6.158332 4.061088 2.081102 11 C 6.590340 4.010526 5.247919 3.810313 1.344467 12 C 4.083893 3.009822 5.825651 2.419678 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002849 5.874923 2.437504 3.842947 15 C 3.712526 3.805994 5.594901 2.957661 5.049901 16 C 1.734544 4.225251 7.157399 2.930195 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347051 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235307 7.969158 9.163727 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619018 6.954017 7.956434 23 C 6.759136 10.210597 11.197447 6.756149 7.997356 24 C 6.292586 9.301220 9.891624 5.598238 7.133014 25 C 4.977817 7.982358 8.955256 4.460303 6.109931 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000492 6.911405 6.799191 4.784354 3.123217 33 H 6.770907 3.402644 5.061331 4.301733 2.134859 34 H 4.095728 4.775150 5.736864 0.977393 3.242185 35 H 2.843760 2.286315 6.225412 3.355366 4.110843 36 H 2.447639 7.245059 10.599162 6.036192 6.844086 37 H 4.418990 8.735073 11.356054 6.572382 7.302781 38 H 6.765740 10.809867 12.668623 7.976311 8.807523 39 H 7.118184 9.739665 9.728023 5.785095 7.457361 40 H 4.922084 7.360943 7.943749 3.609396 5.608182 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146271 2.310781 6.150721 3.359431 2.072050 45 H 3.494617 3.840858 6.765598 2.718807 2.043684 46 H 4.204256 4.648608 5.471179 2.622918 5.177454 47 H 3.462103 4.386236 6.569878 3.940319 5.954645 48 H 4.608887 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432131 0.000000 9 N 9.177867 11.268263 7.627241 0.000000 10 C 1.320834 1.357194 5.737819 9.955405 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369581 10.035230 3.470370 13 C 3.293311 4.409501 2.965170 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044095 5.724268 15 C 5.734253 6.925861 3.169078 10.357254 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031015 8.037041 2.305437 7.755985 7.346730 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245465 10.393330 6.482126 1.162500 9.107808 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549679 8.800980 3.730699 4.829858 7.730485 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192215 9.404054 5.085669 2.591194 8.173195 24 C 6.365122 8.535542 4.248331 3.508818 7.347699 25 C 5.532558 7.729287 2.867772 4.830918 6.648217 26 C 4.016757 4.363155 4.421263 11.334532 4.646424 27 C 4.388659 4.473574 5.177135 11.499836 4.768885 28 C 5.472379 5.046932 6.526385 12.812883 5.613626 29 C 6.164073 5.500200 7.201683 13.904159 6.285837 30 C 5.905933 5.406408 6.683360 13.777533 6.192892 31 C 4.901065 4.857240 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358962 9.661428 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255722 5.040983 1.904535 8.155329 4.397427 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901061 8.926672 3.349461 7.712912 8.201051 37 H 6.922042 9.126739 4.072057 5.633705 8.127021 38 H 8.106178 10.337676 5.833587 3.491101 9.148714 39 H 6.621116 8.679554 4.888205 3.492273 7.483293 40 H 5.116863 7.208252 2.520878 5.645223 6.209210 41 H 4.180576 4.546515 4.919688 10.691039 4.575844 42 H 7.111245 6.225431 8.275001 14.905526 7.110291 43 H 6.702889 6.075378 7.445079 14.691180 6.961545 44 H 3.259875 3.955162 4.079742 10.964753 4.116326 45 H 2.521519 4.186220 2.760635 9.208586 3.749923 46 H 5.635318 6.960768 2.985408 9.629144 6.663783 47 H 6.634473 7.915124 3.468625 10.540268 7.739109 48 H 6.076569 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207144 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379779 4.263668 3.667412 4.342863 19 C 10.375947 8.958929 8.918265 8.913416 9.256378 20 C 7.387267 5.359609 5.275727 4.929671 5.473852 21 C 8.380384 6.405419 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670879 7.619604 7.537170 7.927585 24 C 8.369487 6.824742 6.587485 6.593316 6.867891 25 C 7.391718 5.626508 5.332382 5.231775 5.558149 26 C 3.299998 2.514538 1.523586 2.534764 2.994773 27 C 3.725353 3.582787 2.532741 3.619713 3.661235 28 C 4.386373 4.722950 3.806979 4.766705 4.653706 29 C 4.687462 5.082116 4.350931 5.121833 5.092831 30 C 4.350731 4.392972 3.848370 4.420311 4.633900 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860489 5.904852 34 H 4.399754 2.662406 1.921862 2.469286 3.061162 35 H 4.898403 2.735575 2.167468 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668803 37 H 8.625927 6.561966 6.816670 6.309086 7.040210 38 H 10.099614 8.346821 8.550954 8.270921 8.856914 39 H 8.616851 7.279908 6.927669 7.069043 7.210607 40 H 6.838865 5.136539 4.613821 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813219 42 H 5.519624 6.130131 5.434799 6.172638 6.056877 43 H 4.995469 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220779 45 H 3.299444 1.091384 2.176331 2.732752 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863170 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522539 7.896950 11.845203 8.738798 29 C 6.573676 8.983947 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769544 7.948972 7.063362 8.907678 7.160213 33 H 5.721093 7.615804 7.214211 11.288839 8.079675 34 H 2.422264 4.169646 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779970 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376298 5.132746 5.001087 9.872148 6.121533 45 H 2.554507 3.921225 3.532264 8.118610 4.475735 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430388 5.579094 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021351 7.911984 6.702077 27 C 8.692670 9.599126 9.350889 8.127894 7.044134 28 C 10.075423 10.981999 10.709319 9.464472 8.405339 29 C 10.838694 11.844920 11.698456 10.508242 9.367752 30 C 10.322949 11.429222 11.445691 10.350148 9.120511 31 C 8.969667 10.099873 10.177892 9.134802 7.873270 32 H 7.943717 8.392723 8.114952 7.343074 6.834482 33 H 9.099043 10.063890 10.120576 9.215972 8.157986 34 H 5.100225 5.994689 5.839510 4.721679 3.527337 35 H 6.800811 8.069976 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035117 8.655639 7.380575 6.398145 42 H 11.915963 12.911129 12.735730 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088349 8.245438 8.554778 7.776744 6.540911 45 H 5.419368 6.517938 6.812134 6.091212 4.901695 46 H 6.433014 7.420053 7.299390 6.144397 4.914527 47 H 6.774092 7.930521 8.086623 7.124345 5.812848 48 H 7.825883 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178341 7.192345 33 H 3.149598 3.674749 4.083371 4.072522 3.594069 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024599 9.210832 37 H 8.335287 9.139552 10.509372 11.159049 10.518842 38 H 10.049174 10.624133 12.009228 12.842783 12.380978 39 H 8.133353 8.164125 9.446258 10.582470 10.566457 40 H 5.880844 6.106272 7.444990 8.456442 8.301214 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986985 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651392 4.732268 5.437752 5.220769 47 H 4.003936 4.722987 5.635000 5.956012 5.401825 48 H 2.662817 3.187496 3.923649 4.231868 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028788 4.975167 0.000000 35 H 2.829672 7.117554 4.765313 3.473883 0.000000 36 H 7.851141 8.754385 8.538561 5.212289 5.205248 37 H 9.142101 8.406941 9.278342 5.630281 6.814946 38 H 11.035545 9.153116 10.906477 7.019328 8.938877 39 H 9.428659 7.389102 9.489455 5.009788 8.078518 40 H 7.113422 6.462159 7.567537 2.739441 5.624334 41 H 3.368912 5.261413 4.239402 3.170840 4.520488 42 H 3.389608 7.957994 4.839486 6.929728 6.060681 43 H 2.135774 7.981620 4.095745 6.552526 4.572885 44 H 2.807001 5.154147 2.675752 3.642079 2.556319 45 H 4.104642 4.599780 3.785859 2.555355 3.025015 46 H 4.245932 7.406778 6.246591 2.638697 3.062198 47 H 4.424135 8.587782 6.821957 3.869894 2.512084 48 H 3.062223 7.870172 5.725862 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707842 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801049 10.081891 7.314881 5.415148 42 H 11.087599 12.242170 13.914302 11.557617 9.474974 43 H 9.723907 11.167446 13.133738 11.531394 9.223020 44 H 6.023361 7.103440 9.054739 8.290148 6.096482 45 H 4.826320 5.526128 7.338604 6.660508 4.587278 46 H 5.802897 6.868023 8.444693 6.372239 4.036923 47 H 5.371064 6.958163 8.858623 7.544347 5.157860 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530111 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490490 6.392860 6.056016 4.762065 4.404353 47 H 4.891466 6.869915 5.981672 4.903237 4.822851 48 H 3.550727 5.128711 4.541503 4.411773 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506693668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000034 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 0.000000603 0.000000392 2 9 0.000000388 0.000001062 0.000000714 3 9 -0.000000374 0.000000419 -0.000000088 4 8 -0.000000035 -0.000000128 -0.000000120 5 7 0.000000456 -0.000000254 0.000000647 6 7 0.000000786 -0.000000582 0.000000161 7 7 0.000001131 -0.000000547 0.000000583 8 7 -0.000000034 0.000000012 -0.000000203 9 7 -0.000000486 -0.000002088 -0.000001203 10 6 0.000000872 -0.000000586 0.000000198 11 6 0.000000930 -0.000000141 0.000000456 12 6 0.000000582 0.000000199 0.000000259 13 6 0.000000079 0.000000339 0.000000297 14 6 -0.000000112 0.000000587 0.000000157 15 6 -0.000000698 0.000000877 -0.000000029 16 6 -0.000000421 0.000000438 0.000000100 17 6 -0.000000159 0.000000299 -0.000000016 18 6 -0.000000194 -0.000000091 -0.000000075 19 6 -0.000000362 -0.000001739 -0.000000946 20 6 -0.000000161 -0.000000493 -0.000000454 21 6 -0.000000101 -0.000000748 -0.000000274 22 6 -0.000000202 -0.000001075 -0.000000553 23 6 -0.000000248 -0.000001407 -0.000000734 24 6 -0.000000494 -0.000001134 -0.000000802 25 6 -0.000000360 -0.000000704 -0.000000607 26 6 -0.000000038 0.000000579 0.000000161 27 6 -0.000000125 0.000000351 0.000000039 28 6 -0.000000276 0.000000672 0.000000028 29 6 0.000000005 0.000000946 0.000000345 30 6 0.000000127 0.000001107 0.000000639 31 6 0.000000015 0.000000983 0.000000416 32 1 0.000000945 -0.000001116 0.000000194 33 1 0.000000875 0.000000278 0.000000648 34 1 -0.000000186 -0.000000078 -0.000000110 35 1 -0.000000003 0.000001029 0.000000342 36 1 -0.000000038 0.000000208 0.000000056 37 1 0.000000093 -0.000000568 -0.000000147 38 1 -0.000000046 -0.000001256 -0.000000520 39 1 -0.000000594 -0.000001343 -0.000000970 40 1 -0.000000474 -0.000000649 -0.000000561 41 1 -0.000000327 0.000000120 -0.000000117 42 1 -0.000000092 0.000001120 0.000000406 43 1 0.000000231 0.000001429 0.000000744 44 1 0.000000566 0.000000470 0.000000608 45 1 0.000000467 0.000000021 0.000000319 46 1 -0.000000709 0.000000559 -0.000000261 47 1 -0.000000719 0.000001026 -0.000000084 48 1 -0.000000632 0.000000990 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000618 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 0.000000043 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 22 113 DE= 1.77D-11 DEPred=-2.09D-11 R=-8.51D-01 Trust test=-8.51D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00181 0.00284 0.00318 0.00414 0.00552 Eigenvalues --- 0.00804 0.00963 0.01171 0.01480 0.01645 Eigenvalues --- 0.01810 0.01926 0.02052 0.02080 0.02084 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02300 0.02360 0.02419 Eigenvalues --- 0.02497 0.02545 0.03277 0.04699 0.04710 Eigenvalues --- 0.04848 0.05177 0.05518 0.05581 0.05597 Eigenvalues --- 0.05865 0.06115 0.06750 0.06959 0.07464 Eigenvalues --- 0.07832 0.08503 0.08649 0.09851 0.12841 Eigenvalues --- 0.15397 0.15585 0.15777 0.15944 0.15979 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16026 Eigenvalues --- 0.16050 0.16140 0.16400 0.16839 0.18658 Eigenvalues --- 0.19034 0.19334 0.21125 0.22053 0.22122 Eigenvalues --- 0.22439 0.23106 0.23265 0.23454 0.23912 Eigenvalues --- 0.24136 0.24549 0.24770 0.25013 0.25063 Eigenvalues --- 0.25111 0.25355 0.25806 0.26444 0.26871 Eigenvalues --- 0.27935 0.29593 0.30223 0.31569 0.31856 Eigenvalues --- 0.33168 0.34211 0.34447 0.34510 0.34605 Eigenvalues --- 0.34700 0.34765 0.34838 0.35359 0.35421 Eigenvalues --- 0.35433 0.35488 0.35498 0.35540 0.35644 Eigenvalues --- 0.35869 0.35990 0.36160 0.37070 0.37597 Eigenvalues --- 0.40457 0.40522 0.41531 0.42462 0.42649 Eigenvalues --- 0.43018 0.44447 0.45513 0.45969 0.46758 Eigenvalues --- 0.46978 0.47056 0.47706 0.48023 0.48142 Eigenvalues --- 0.48529 0.49212 0.49486 0.51196 0.51970 Eigenvalues --- 0.53025 0.54363 0.54669 0.56796 0.59893 Eigenvalues --- 0.66869 0.67889 1.27429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.41571513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80624995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.028589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976951 6.695879 2 9 0 -1.993769 10.815516 2.800094 3 9 0 2.388003 9.358645 -0.035177 4 8 0 1.080970 8.426199 4.480682 5 7 0 1.111591 11.204811 5.090108 6 7 0 2.123540 10.932242 5.938797 7 7 0 2.689384 12.625397 4.551740 8 7 0 -0.489883 7.380828 6.490546 9 7 0 3.765747 4.211903 11.969810 10 6 0 3.042735 11.808907 5.576662 11 6 0 1.465911 12.211267 4.272127 12 6 0 -0.110281 10.434043 5.116551 13 6 0 -0.055153 9.193705 4.184744 14 6 0 -1.353015 8.343197 4.379386 15 6 0 -1.366644 7.119365 3.456407 16 6 0 -1.476257 7.894445 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864779 7.031655 7.769283 19 6 0 2.980463 4.691933 11.259666 20 6 0 0.122770 6.436822 8.679323 21 6 0 -0.115467 6.359768 10.059214 22 6 0 0.815417 5.786044 10.908553 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268616 5.359711 9.011274 25 6 0 1.327929 5.932802 8.170689 26 6 0 0.069552 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978976 28 6 0 1.300798 9.718917 0.666415 29 6 0 0.337344 10.504864 0.054683 30 6 0 -0.781146 10.868673 0.796918 31 6 0 -0.894116 10.438533 2.108585 32 1 0 4.000732 11.864032 6.076400 33 1 0 0.809928 12.608162 3.509847 34 1 0 0.896687 7.978656 5.329823 35 1 0 -2.211443 8.977893 4.142846 36 1 0 -2.733969 7.070128 8.957615 37 1 0 -1.029362 6.766314 10.479660 38 1 0 0.623655 5.733424 11.974784 39 1 0 3.196939 4.969067 8.608392 40 1 0 1.518731 5.986904 7.104748 41 1 0 1.958571 8.674412 2.424215 42 1 0 0.461072 10.822332 -0.974531 43 1 0 -1.567676 11.481687 0.370864 44 1 0 -0.941760 11.084265 4.839886 45 1 0 -0.250786 10.109818 6.149147 46 1 0 -0.486060 6.498853 3.638391 47 1 0 -2.261376 6.517985 3.635957 48 1 0 -1.366078 7.427761 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917005 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241135 4.792784 0.000000 5 N 5.441711 3.878012 5.595186 2.844823 0.000000 6 N 5.932556 5.178544 6.183407 3.081120 1.348558 7 N 7.627054 5.317505 5.639354 4.497255 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375932 9 N 9.342717 12.683195 13.134187 9.003075 10.162460 10 C 7.212738 5.836311 6.158344 4.061084 2.081102 11 C 6.590348 4.010535 5.247912 3.810303 1.344467 12 C 4.083899 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805991 5.594901 2.957663 5.049900 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334367 9.519322 4.972456 5.920383 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163716 20 C 3.979620 7.630074 9.466300 4.743875 6.049293 21 C 4.695144 8.722186 10.823925 6.068081 7.047844 22 C 6.069150 9.946569 11.619025 6.954025 7.956447 23 C 6.759137 10.210596 11.197445 6.756147 7.997347 24 C 6.292588 9.301209 9.891613 5.598224 7.132982 25 C 4.977819 7.982347 8.955245 4.460288 6.109898 26 C 5.261053 2.372395 3.624050 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142460 30 C 6.922926 2.342220 3.607779 4.796172 4.703927 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799208 4.784352 3.123217 33 H 6.770919 3.402654 5.061312 4.301720 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242179 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447638 7.245060 10.599162 6.036193 6.844088 37 H 4.418988 8.735093 11.356072 6.572401 7.302821 38 H 6.765738 10.809880 12.668635 7.976324 8.807549 39 H 7.118187 9.739648 9.728004 5.785073 7.457311 40 H 4.922088 7.360924 7.943728 3.609365 5.608127 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111408 43 H 7.364791 2.554701 4.507724 5.765582 5.433820 44 H 4.146282 2.310779 6.150718 3.359431 2.072050 45 H 3.494619 3.840854 6.765600 2.718809 2.043683 46 H 4.204253 4.648603 5.471175 2.622919 5.177452 47 H 3.462096 4.386234 6.569878 3.940319 5.954645 48 H 4.608883 3.467643 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443754 6.432123 0.000000 9 N 9.177850 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737809 9.955379 0.000000 11 C 2.201402 1.321580 5.663890 11.337257 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470370 13 C 3.293314 4.409499 2.965170 10.001244 4.286447 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734255 6.925858 3.169080 10.357259 6.777161 16 C 4.712075 6.427647 1.304424 8.888074 5.983159 17 C 6.031010 8.037042 2.305437 7.755987 7.346726 18 C 5.243597 7.367130 1.377548 6.858368 6.549686 19 C 8.245448 10.393307 6.482126 1.162500 9.107784 20 C 5.632261 7.869111 2.461146 5.389699 6.856530 21 C 6.549695 8.800997 3.730703 4.829858 7.730500 22 C 7.272759 9.523527 4.875032 3.508366 8.346550 23 C 7.192200 9.404035 5.085670 2.591194 8.173174 24 C 6.365082 8.535495 4.248330 3.508818 7.347650 25 C 5.532517 7.729241 2.867769 4.830918 6.648169 26 C 4.016765 4.363157 4.421262 11.334530 4.646430 27 C 4.388670 4.473572 5.177135 11.499834 4.768893 28 C 5.472392 5.046934 6.526384 12.812881 5.613637 29 C 6.164085 5.500207 7.201683 13.904156 6.285850 30 C 5.905943 5.406417 6.683359 13.777530 6.192904 31 C 4.901073 4.857247 5.358595 12.559021 5.422570 32 H 2.100242 2.150325 6.358951 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255717 5.040970 1.904534 8.155327 4.397417 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901057 8.926674 3.349461 7.712916 8.201048 37 H 6.922079 9.126782 4.072063 5.633705 8.127060 38 H 8.106202 10.337703 5.833591 3.491102 9.148738 39 H 6.621056 8.679482 4.888202 3.492274 7.483220 40 H 5.116796 7.208180 2.520873 5.645223 6.209135 41 H 4.180586 4.546508 4.919688 10.691036 4.575849 42 H 7.111257 6.225439 8.275001 14.905523 7.110305 43 H 6.702898 6.075390 7.445078 14.691178 6.961558 44 H 3.259874 3.955164 4.079744 10.964753 4.116326 45 H 2.521518 4.186221 2.760635 9.208586 3.749923 46 H 5.635319 6.960761 2.985411 9.629151 6.663780 47 H 6.634473 7.915122 3.468626 10.540272 7.739107 48 H 6.076575 6.932348 4.175694 11.318304 6.976529 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380377 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883556 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207148 4.782713 4.811489 3.912241 4.669196 18 C 6.670127 4.379782 4.263669 3.667413 4.342863 19 C 10.375931 8.958927 8.918264 8.913417 9.256382 20 C 7.387261 5.359611 5.275727 4.929672 5.473853 21 C 8.380404 6.405439 6.522593 6.142146 6.763097 22 C 9.260064 7.483856 7.588126 7.339697 7.878681 23 C 9.258145 7.670878 7.619603 7.537171 7.927589 24 C 8.369449 6.824724 6.587473 6.593314 6.867899 25 C 7.391681 5.626489 5.332369 5.231772 5.558157 26 C 3.299996 2.514538 1.523586 2.534764 2.994771 27 C 3.725346 3.582787 2.532741 3.619713 3.661235 28 C 4.386368 4.722950 3.806979 4.766705 4.653706 29 C 4.687462 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211450 6.628630 7.627907 33 H 1.081161 2.855710 3.586414 4.860488 5.904847 34 H 4.399743 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125522 5.740508 5.870769 4.948528 5.668800 37 H 8.625970 6.562003 6.816691 6.309093 7.040205 38 H 10.099642 8.346846 8.550968 8.270926 8.856911 39 H 8.616792 7.279877 6.927649 7.069039 7.210618 40 H 6.838803 5.136502 4.613795 4.607238 4.787301 41 H 4.020801 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718338 1.091187 2.188492 2.809741 4.220779 45 H 3.299446 1.091384 2.176331 2.732748 4.175979 46 H 6.069884 4.220413 2.783238 2.168476 1.092512 47 H 6.834533 4.706897 3.511134 2.170071 1.092905 48 H 5.863168 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719435 3.025655 2.501336 3.715850 1.402424 22 C 5.975340 4.403110 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868145 7.229714 6.544271 10.511037 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958868 12.718919 9.087941 31 C 4.528002 6.853195 6.606904 11.479462 7.760306 32 H 6.769538 7.948965 7.063351 8.907648 7.160196 33 H 5.721095 7.615813 7.214213 11.288826 8.079673 34 H 2.422264 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779969 4.033670 2.685932 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777076 8.662185 13.614416 9.866041 44 H 3.376303 5.132756 5.001094 9.872148 6.121538 45 H 2.554506 3.921230 3.532268 8.118611 4.475738 46 H 2.763839 4.791489 4.182293 8.565370 5.077943 47 H 2.689287 4.480343 4.393031 9.430391 5.579093 48 H 3.434349 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029673 9.069756 9.021350 7.911973 6.702065 27 C 8.692679 9.599134 9.350888 8.127883 7.044121 28 C 10.075433 10.982007 10.709317 9.464460 8.405327 29 C 10.838703 11.844928 11.698455 10.508232 9.367741 30 C 10.322959 11.429230 11.445690 10.350138 9.120500 31 C 8.969677 10.099881 10.177891 9.134792 7.873258 32 H 7.943728 8.392728 8.114926 7.343017 6.834428 33 H 9.099065 10.063905 10.120567 9.215938 8.157954 34 H 5.100234 5.994696 5.839509 4.721667 3.527323 35 H 6.800816 8.069980 8.397360 7.540806 6.166299 36 H 2.928256 4.248903 5.272170 5.287180 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655637 7.380563 6.398132 42 H 11.915972 12.911137 12.735728 11.524918 10.406440 43 H 11.054731 12.213205 12.312600 11.262878 10.000596 44 H 7.088372 8.245456 8.554780 7.776729 6.540895 45 H 5.419391 6.517956 6.812136 6.091196 4.901676 46 H 6.433012 7.420053 7.299396 6.144408 4.914539 47 H 6.774082 7.930514 8.086626 7.124357 5.812860 48 H 7.825883 8.928166 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615578 5.598581 6.415535 7.178358 7.192359 33 H 3.149590 3.674733 4.083355 4.072512 3.594068 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335307 9.139571 10.509390 11.159067 10.518862 38 H 10.049187 10.624146 12.009241 12.842797 12.380991 39 H 8.133334 8.164105 9.446238 10.582451 10.566439 40 H 5.880821 6.106248 7.444968 8.456421 8.301194 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220764 47 H 4.003936 4.722988 5.635000 5.956011 5.401824 48 H 2.662818 3.187498 3.923650 4.231867 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460274 0.000000 33 H 3.094283 4.161989 0.000000 34 H 4.431066 5.028780 4.975155 0.000000 35 H 2.829671 7.117552 4.765315 3.473882 0.000000 36 H 7.851142 8.754377 8.538572 5.212290 5.205247 37 H 9.142121 8.406977 9.278387 5.630298 6.814954 38 H 11.035559 9.153138 10.906507 7.019339 8.938882 39 H 9.428641 7.389019 9.489402 5.009770 8.078513 40 H 7.113401 6.462079 7.567481 2.739411 5.624328 41 H 3.368912 5.261421 4.239383 3.170841 4.520488 42 H 3.389608 7.958012 4.839476 6.929729 6.060680 43 H 2.135774 7.981635 4.095749 6.552526 4.572885 44 H 2.806999 5.154147 2.675757 3.642079 2.556318 45 H 4.104640 4.599779 3.785861 2.555355 3.025008 46 H 4.245927 7.406777 6.246581 2.638702 3.062198 47 H 4.424134 8.587781 6.821955 3.869897 2.512086 48 H 3.062220 7.870178 5.725857 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305344 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801066 10.081903 7.314860 5.415122 42 H 11.087599 12.242188 13.914316 11.557599 9.474954 43 H 9.723908 11.167465 13.133751 11.531376 9.223001 44 H 6.023372 7.103480 9.054767 8.290121 6.096450 45 H 4.826324 5.526169 7.338632 6.660481 4.587241 46 H 5.802895 6.868018 8.444690 6.372254 4.036943 47 H 5.371057 6.958146 8.858611 7.544366 5.157884 48 H 6.700403 8.105631 9.917237 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490487 6.392855 6.056011 4.762065 4.404353 47 H 4.891466 6.869915 5.981671 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508806857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000018 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3483. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 760. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000045 0.000000672 0.000000241 2 9 0.000000307 0.000001112 0.000000679 3 9 -0.000000392 0.000000439 -0.000000081 4 8 -0.000000157 -0.000000013 -0.000000156 5 7 0.000000710 -0.000000013 0.000000267 6 7 0.000000785 -0.000000633 0.000000352 7 7 0.000000829 -0.000000478 0.000000381 8 7 -0.000000220 0.000000001 -0.000000044 9 7 -0.000000431 -0.000002110 -0.000001146 10 6 0.000000890 -0.000000835 0.000000325 11 6 0.000000892 -0.000000026 0.000000547 12 6 0.000000485 0.000000102 0.000000380 13 6 0.000000072 0.000000393 0.000000148 14 6 -0.000000160 0.000000613 0.000000156 15 6 -0.000000584 0.000000828 -0.000000055 16 6 -0.000000134 0.000000470 0.000000048 17 6 0.000000018 0.000000224 0.000000017 18 6 -0.000000116 -0.000000130 -0.000000047 19 6 -0.000000387 -0.000001764 -0.000000981 20 6 -0.000000234 -0.000000505 -0.000000345 21 6 -0.000000040 -0.000000688 -0.000000413 22 6 -0.000000094 -0.000001113 -0.000000566 23 6 -0.000000392 -0.000001308 -0.000000774 24 6 -0.000000492 -0.000001161 -0.000000804 25 6 -0.000000423 -0.000000786 -0.000000531 26 6 0.000000023 0.000000554 0.000000235 27 6 -0.000000179 0.000000400 0.000000028 28 6 -0.000000221 0.000000586 0.000000146 29 6 -0.000000051 0.000000975 0.000000345 30 6 0.000000122 0.000001142 0.000000529 31 6 0.000000159 0.000000922 0.000000495 32 1 0.000000997 -0.000001101 0.000000204 33 1 0.000000924 0.000000201 0.000000731 34 1 -0.000000176 -0.000000146 -0.000000123 35 1 -0.000000030 0.000000930 0.000000359 36 1 0.000000006 0.000000189 0.000000101 37 1 0.000000076 -0.000000509 -0.000000161 38 1 -0.000000019 -0.000001240 -0.000000538 39 1 -0.000000622 -0.000001353 -0.000000949 40 1 -0.000000512 -0.000000621 -0.000000605 41 1 -0.000000304 0.000000115 -0.000000160 42 1 -0.000000093 0.000001122 0.000000401 43 1 0.000000228 0.000001432 0.000000746 44 1 0.000000628 0.000000464 0.000000581 45 1 0.000000504 0.000000049 0.000000383 46 1 -0.000000757 0.000000555 -0.000000275 47 1 -0.000000753 0.000001028 -0.000000070 48 1 -0.000000634 0.000001015 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000030 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 22 114 DE= -1.36D-12 DEPred=-8.03D-12 R= 1.70D-01 Trust test= 1.70D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00293 0.00316 0.00426 0.00505 Eigenvalues --- 0.00813 0.00967 0.01174 0.01477 0.01643 Eigenvalues --- 0.01810 0.01926 0.02054 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02299 0.02357 0.02418 Eigenvalues --- 0.02497 0.02547 0.03276 0.04699 0.04710 Eigenvalues --- 0.04893 0.05165 0.05517 0.05583 0.05598 Eigenvalues --- 0.05886 0.06117 0.06749 0.06964 0.07455 Eigenvalues --- 0.07891 0.08506 0.08646 0.09856 0.12838 Eigenvalues --- 0.15381 0.15606 0.15764 0.15943 0.15975 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16050 0.16139 0.16371 0.16822 0.18694 Eigenvalues --- 0.19023 0.19336 0.21050 0.22056 0.22187 Eigenvalues --- 0.22496 0.23104 0.23274 0.23484 0.23910 Eigenvalues --- 0.24135 0.24556 0.24768 0.25013 0.25078 Eigenvalues --- 0.25104 0.25349 0.25802 0.26488 0.26875 Eigenvalues --- 0.27932 0.29589 0.30225 0.31532 0.31867 Eigenvalues --- 0.33190 0.34186 0.34443 0.34509 0.34598 Eigenvalues --- 0.34706 0.34748 0.34829 0.35357 0.35421 Eigenvalues --- 0.35433 0.35487 0.35498 0.35533 0.35662 Eigenvalues --- 0.35894 0.35992 0.36146 0.37026 0.37637 Eigenvalues --- 0.40466 0.40504 0.41534 0.42464 0.42680 Eigenvalues --- 0.43024 0.44475 0.45513 0.46041 0.46791 Eigenvalues --- 0.46978 0.47066 0.47702 0.48044 0.48118 Eigenvalues --- 0.48524 0.49199 0.49634 0.51166 0.52074 Eigenvalues --- 0.53062 0.54403 0.54766 0.56815 0.59878 Eigenvalues --- 0.66821 0.67847 1.27406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.67452998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87063835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57804 0.00000 0.00000 0.00001 0.00001 2.57805 D16 0.53800 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54225 0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60330 0.00000 0.00000 0.00001 0.00001 -0.60328 D19 -2.64333 0.00000 0.00000 0.00001 0.00001 -2.64332 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 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0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.902731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815511 2.800093 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080973 8.426200 4.480683 5 7 0 1.111583 11.204815 5.090108 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689363 12.625418 4.551741 8 7 0 -0.489881 7.380823 6.490544 9 7 0 3.765739 4.211889 11.969810 10 6 0 3.042726 11.808922 5.576654 11 6 0 1.465890 12.211282 4.272132 12 6 0 -0.110284 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366634 7.119359 3.456406 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769282 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122771 6.436819 8.679323 21 6 0 -0.115451 6.359801 10.059218 22 6 0 0.815431 5.786073 10.908558 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268598 5.359669 9.011268 25 6 0 1.327912 5.932764 8.170684 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781142 10.868673 0.796919 31 6 0 -0.894114 10.438532 2.108586 32 1 0 4.000727 11.864050 6.076386 33 1 0 0.809900 12.608178 3.509860 34 1 0 0.896690 7.978653 5.329823 35 1 0 -2.211441 8.977884 4.142842 36 1 0 -2.733965 7.070131 8.957616 37 1 0 -1.029331 6.766378 10.479667 38 1 0 0.623682 5.733480 11.974792 39 1 0 3.196907 4.968997 8.608383 40 1 0 1.518701 5.986841 7.104740 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822337 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941767 11.084258 4.839890 45 1 0 -0.250784 10.109814 6.149150 46 1 0 -0.486050 6.498849 3.638394 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366064 7.427756 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441705 3.878008 5.595183 2.844826 0.000000 6 N 5.932557 5.178540 6.183392 3.081118 1.348558 7 N 7.627048 5.317496 5.639355 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134189 9.003078 10.162473 10 C 7.212737 5.836304 6.158332 4.061088 2.081102 11 C 6.590338 4.010526 5.247920 3.810314 1.344467 12 C 4.083891 3.009822 5.825651 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437505 3.842947 15 C 3.712527 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262862 17 C 1.713002 6.334364 9.519322 4.972455 5.920380 18 C 2.540604 6.347050 8.769554 4.067627 5.338469 19 C 8.183045 11.567439 12.235307 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049297 21 C 4.695145 8.722175 10.823916 6.068071 7.047825 22 C 6.069151 9.946560 11.619017 6.954017 7.956433 23 C 6.759136 10.210597 11.197447 6.756149 7.997357 24 C 6.292586 9.301220 9.891624 5.598238 7.133016 25 C 4.977817 7.982358 8.955256 4.460304 6.109932 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142455 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911405 6.799191 4.784353 3.123217 33 H 6.770905 3.402644 5.061333 4.301734 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242185 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036191 6.844084 37 H 4.418990 8.735072 11.356054 6.572381 7.302780 38 H 6.765740 10.809866 12.668622 7.976310 8.807521 39 H 7.118184 9.739665 9.728024 5.785096 7.457363 40 H 4.922084 7.360943 7.943750 3.609397 5.608185 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146269 2.310781 6.150720 3.359431 2.072049 45 H 3.494615 3.840858 6.765598 2.718807 2.043684 46 H 4.204257 4.648607 5.471180 2.622918 5.177454 47 H 3.462104 4.386235 6.569879 3.940318 5.954645 48 H 4.608888 3.467647 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409501 2.965170 10.001246 4.286446 14 C 4.606664 5.891345 2.475509 10.044094 5.724268 15 C 5.734253 6.925861 3.169078 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031013 8.037039 2.305437 7.755985 7.346728 18 C 5.243604 7.367135 1.377548 6.858367 6.549694 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869121 2.461145 5.389698 6.856543 21 C 6.549679 8.800979 3.730699 4.829858 7.730484 22 C 7.272748 9.523516 4.875029 3.508366 8.346541 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365124 8.535545 4.248331 3.508818 7.347702 25 C 5.532560 7.729289 2.867772 4.830918 6.648219 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388658 4.473574 5.177135 11.499836 4.768884 28 C 5.472378 5.046933 6.526385 12.812883 5.613625 29 C 6.164072 5.500201 7.201683 13.904159 6.285837 30 C 5.905933 5.406408 6.683360 13.777532 6.192891 31 C 4.901065 4.857240 5.358595 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255721 5.040983 1.904535 8.155329 4.397426 35 H 5.083013 6.122873 3.320554 10.940878 6.138148 36 H 6.901060 8.926670 3.349461 7.712913 8.201050 37 H 6.922041 9.126737 4.072057 5.633705 8.127019 38 H 8.106177 10.337675 5.833587 3.491101 9.148713 39 H 6.621119 8.679558 4.888205 3.492273 7.483297 40 H 5.116866 7.208255 2.520878 5.645223 6.209213 41 H 4.180575 4.546515 4.919689 10.691039 4.575843 42 H 7.111244 6.225432 8.275001 14.905525 7.110290 43 H 6.702889 6.075378 7.445078 14.691180 6.961545 44 H 3.259876 3.955161 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208587 3.749924 46 H 5.635317 6.960769 2.985407 9.629143 6.663782 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932348 4.175691 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518956 1.503253 2.479210 17 C 7.207142 4.782706 4.811487 3.912241 4.669199 18 C 6.670128 4.379779 4.263668 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359609 5.275727 4.929671 5.473851 21 C 8.380383 6.405418 6.522582 6.142142 6.763100 22 C 9.260051 7.483840 7.588117 7.339694 7.878682 23 C 9.258158 7.670880 7.619603 7.537170 7.927584 24 C 8.369489 6.824743 6.587485 6.593315 6.867890 25 C 7.391720 5.626509 5.332382 5.231775 5.558148 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350732 4.392972 3.848370 4.420310 4.633900 31 C 3.659671 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855709 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061162 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125514 5.740501 5.870767 4.948528 5.668804 37 H 8.625925 6.561965 6.816669 6.309086 7.040210 38 H 10.099613 8.346820 8.550953 8.270921 8.856914 39 H 8.616854 7.279909 6.927669 7.069043 7.210605 40 H 6.838868 5.136541 4.613821 4.607242 4.787285 41 H 4.020812 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172638 6.056877 43 H 4.995470 5.073767 4.697688 5.095532 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760305 32 H 6.769544 7.948971 7.063362 8.907679 7.160213 33 H 5.721093 7.615803 7.214211 11.288840 8.079675 34 H 2.422264 4.169645 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866040 44 H 3.376297 5.132745 5.001087 9.872149 6.121534 45 H 2.554506 3.921224 3.532264 8.118611 4.475736 46 H 2.763839 4.791491 4.182291 8.565362 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069748 9.021351 7.911984 6.702077 27 C 8.692669 9.599126 9.350889 8.127894 7.044134 28 C 10.075423 10.981999 10.709318 9.464472 8.405339 29 C 10.838693 11.844920 11.698456 10.508243 9.367752 30 C 10.322948 11.429222 11.445691 10.350148 9.120511 31 C 8.969666 10.099872 10.177891 9.134802 7.873270 32 H 7.943716 8.392722 8.114953 7.343076 6.834484 33 H 9.099043 10.063889 10.120577 9.215973 8.157988 34 H 5.100224 5.994689 5.839510 4.721679 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166302 36 H 2.928261 4.248905 5.272166 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655638 7.380575 6.398146 42 H 11.915962 12.911129 12.735729 11.524929 10.406451 43 H 11.054721 12.213197 12.312601 11.262888 10.000607 44 H 7.088348 8.245438 8.554779 7.776745 6.540912 45 H 5.419368 6.517938 6.812135 6.091214 4.901697 46 H 6.433014 7.420053 7.299389 6.144395 4.914526 47 H 6.774092 7.930521 8.086622 7.124344 5.812847 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598569 6.415519 7.178341 7.192345 33 H 3.149599 3.674751 4.083373 4.072524 3.594071 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100736 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335286 9.139552 10.509371 11.159048 10.518842 38 H 10.049173 10.624132 12.009228 12.842783 12.380977 39 H 8.133353 8.164126 9.446258 10.582470 10.566457 40 H 5.880845 6.106272 7.444990 8.456442 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321366 3.651392 4.732268 5.437751 5.220769 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231868 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028788 4.975168 0.000000 35 H 2.829672 7.117554 4.765313 3.473883 0.000000 36 H 7.851140 8.754383 8.538559 5.212289 5.205248 37 H 9.142100 8.406939 9.278341 5.630280 6.814946 38 H 11.035545 9.153115 10.906476 7.019327 8.938877 39 H 9.428660 7.389106 9.489458 5.009789 8.078518 40 H 7.113422 6.462162 7.567540 2.739442 5.624334 41 H 3.368912 5.261412 4.239404 3.170840 4.520488 42 H 3.389608 7.957993 4.839487 6.929728 6.060680 43 H 2.135774 7.981620 4.095747 6.552526 4.572885 44 H 2.807001 5.154147 2.675751 3.642079 2.556318 45 H 4.104642 4.599781 3.785858 2.555355 3.025015 46 H 4.245931 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587782 6.821958 3.869894 2.512084 48 H 3.062223 7.870172 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801048 10.081890 7.314881 5.415148 42 H 11.087599 12.242169 13.914302 11.557618 9.474975 43 H 9.723907 11.167445 13.133737 11.531394 9.223020 44 H 6.023360 7.103439 9.054738 8.290149 6.096483 45 H 4.826318 5.526127 7.338603 6.660511 4.587280 46 H 5.802898 6.868023 8.444693 6.372237 4.036921 47 H 5.371065 6.958164 8.858623 7.544345 5.157858 48 H 6.700407 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986988 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490490 6.392859 6.056015 4.762064 4.404353 47 H 4.891467 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128711 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506931779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1349 734. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000135 0.000000622 0.000000343 2 9 0.000000382 0.000001078 0.000000694 3 9 -0.000000373 0.000000419 -0.000000088 4 8 -0.000000065 -0.000000087 -0.000000118 5 7 0.000000540 -0.000000184 0.000000558 6 7 0.000000747 -0.000000554 0.000000162 7 7 0.000001080 -0.000000480 0.000000481 8 7 -0.000000054 0.000000024 -0.000000160 9 7 -0.000000417 -0.000002126 -0.000001137 10 6 0.000000887 -0.000000693 0.000000296 11 6 0.000000894 -0.000000178 0.000000502 12 6 0.000000556 0.000000196 0.000000298 13 6 0.000000066 0.000000346 0.000000253 14 6 -0.000000120 0.000000601 0.000000153 15 6 -0.000000672 0.000000858 -0.000000042 16 6 -0.000000406 0.000000448 0.000000086 17 6 -0.000000117 0.000000268 -0.000000002 18 6 -0.000000180 -0.000000095 -0.000000083 19 6 -0.000000604 -0.000001602 -0.000001169 20 6 -0.000000184 -0.000000491 -0.000000457 21 6 -0.000000070 -0.000000761 -0.000000238 22 6 -0.000000053 -0.000001147 -0.000000594 23 6 -0.000000200 -0.000001428 -0.000000684 24 6 -0.000000498 -0.000001151 -0.000000641 25 6 -0.000000328 -0.000000737 -0.000000577 26 6 -0.000000017 0.000000564 0.000000175 27 6 -0.000000150 0.000000366 0.000000049 28 6 -0.000000258 0.000000649 0.000000054 29 6 -0.000000009 0.000000951 0.000000343 30 6 0.000000112 0.000001122 0.000000618 31 6 0.000000040 0.000000970 0.000000442 32 1 0.000000967 -0.000001104 0.000000194 33 1 0.000000897 0.000000256 0.000000669 34 1 -0.000000176 -0.000000102 -0.000000113 35 1 -0.000000004 0.000001000 0.000000354 36 1 -0.000000040 0.000000206 0.000000069 37 1 0.000000064 -0.000000566 -0.000000156 38 1 -0.000000065 -0.000001258 -0.000000558 39 1 -0.000000622 -0.000001309 -0.000000975 40 1 -0.000000479 -0.000000623 -0.000000582 41 1 -0.000000320 0.000000116 -0.000000129 42 1 -0.000000094 0.000001122 0.000000401 43 1 0.000000234 0.000001431 0.000000741 44 1 0.000000581 0.000000465 0.000000616 45 1 0.000000478 0.000000022 0.000000322 46 1 -0.000000722 0.000000556 -0.000000265 47 1 -0.000000728 0.000001026 -0.000000080 48 1 -0.000000635 0.000000994 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000046 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 22 115 DE= -2.05D-11 DEPred=-7.90D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00174 0.00287 0.00323 0.00412 0.00587 Eigenvalues --- 0.00802 0.00960 0.01163 0.01488 0.01645 Eigenvalues --- 0.01810 0.01926 0.02053 0.02080 0.02082 Eigenvalues --- 0.02139 0.02153 0.02175 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02271 0.02300 0.02365 0.02418 Eigenvalues --- 0.02497 0.02544 0.03272 0.04699 0.04709 Eigenvalues --- 0.04846 0.05181 0.05517 0.05582 0.05596 Eigenvalues --- 0.05851 0.06118 0.06752 0.06958 0.07465 Eigenvalues --- 0.07815 0.08502 0.08646 0.09845 0.12844 Eigenvalues --- 0.15403 0.15560 0.15781 0.15948 0.15981 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16029 Eigenvalues --- 0.16047 0.16140 0.16415 0.16844 0.18625 Eigenvalues --- 0.19033 0.19346 0.21179 0.22043 0.22099 Eigenvalues --- 0.22428 0.23102 0.23260 0.23452 0.23914 Eigenvalues --- 0.24136 0.24551 0.24767 0.25013 0.25064 Eigenvalues --- 0.25106 0.25346 0.25808 0.26435 0.26869 Eigenvalues --- 0.27937 0.29596 0.30224 0.31585 0.31864 Eigenvalues --- 0.33177 0.34205 0.34441 0.34509 0.34604 Eigenvalues --- 0.34674 0.34762 0.34837 0.35356 0.35422 Eigenvalues --- 0.35425 0.35483 0.35500 0.35535 0.35650 Eigenvalues --- 0.35884 0.35987 0.36149 0.37057 0.37641 Eigenvalues --- 0.40452 0.40522 0.41530 0.42461 0.42533 Eigenvalues --- 0.43028 0.44457 0.45502 0.46036 0.46779 Eigenvalues --- 0.46979 0.47075 0.47709 0.48021 0.48118 Eigenvalues --- 0.48528 0.49212 0.49518 0.51154 0.51991 Eigenvalues --- 0.53039 0.54375 0.54701 0.56818 0.59895 Eigenvalues --- 0.66865 0.67938 1.27331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.98244943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73912941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.639518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976956 6.695882 2 9 0 -1.993769 10.815518 2.800094 3 9 0 2.388000 9.358639 -0.035179 4 8 0 1.080970 8.426201 4.480683 5 7 0 1.111593 11.204812 5.090106 6 7 0 2.123540 10.932247 5.938797 7 7 0 2.689388 12.625395 4.551734 8 7 0 -0.489883 7.380830 6.490547 9 7 0 3.765746 4.211900 11.969810 10 6 0 3.042736 11.808910 5.576659 11 6 0 1.465914 12.211265 4.272120 12 6 0 -0.110280 10.434045 5.116551 13 6 0 -0.055153 9.193706 4.184745 14 6 0 -1.353015 8.343199 4.379388 15 6 0 -1.366646 7.119366 3.456410 16 6 0 -1.476256 7.894448 5.808794 17 6 0 -2.183983 7.277412 8.050793 18 6 0 -0.864779 7.031657 7.769285 19 6 0 2.980462 4.691931 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115474 6.359753 10.059213 22 6 0 0.815410 5.786028 10.908552 23 6 0 2.015124 5.281615 10.386991 24 6 0 2.268622 5.359724 9.011276 25 6 0 1.327935 5.932816 8.170693 26 6 0 0.069551 9.646426 2.735328 27 6 0 1.185949 9.288717 1.978975 28 6 0 1.300796 9.718914 0.666414 29 6 0 0.337343 10.504861 0.054682 30 6 0 -0.781146 10.868672 0.796917 31 6 0 -0.894116 10.438534 2.108585 32 1 0 4.000733 11.864036 6.076399 33 1 0 0.809934 12.608157 3.509838 34 1 0 0.896687 7.978657 5.329823 35 1 0 -2.211443 8.977895 4.142848 36 1 0 -2.733969 7.070133 8.957618 37 1 0 -1.029374 6.766287 10.479659 38 1 0 0.623643 5.733396 11.974781 39 1 0 3.196950 4.969091 8.608395 40 1 0 1.518742 5.986929 7.104753 41 1 0 1.958569 8.674409 2.424214 42 1 0 0.461070 10.822328 -0.974533 43 1 0 -1.567676 11.481687 0.370863 44 1 0 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6.334368 9.519322 4.972456 5.920385 18 C 2.540604 6.347053 8.769554 4.067628 5.338471 19 C 8.183046 11.567439 12.235305 7.969157 9.163720 20 C 3.979620 7.630076 9.466301 4.743877 6.049297 21 C 4.695143 8.722193 10.823929 6.068087 7.047859 22 C 6.069150 9.946575 11.619029 6.954031 7.956460 23 C 6.759138 10.210598 11.197446 6.756149 7.997351 24 C 6.292589 9.301207 9.891609 5.598221 7.132977 25 C 4.977820 7.982344 8.955240 4.460284 6.109890 26 C 5.261052 2.372395 3.624049 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142459 30 C 6.922926 2.342220 3.607779 4.796172 4.703926 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000489 6.911412 6.799213 4.784353 3.123217 33 H 6.770920 3.402651 5.061304 4.301715 2.134859 34 H 4.095728 4.775149 5.736865 0.977392 3.242179 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245061 10.599161 6.036193 6.844090 37 H 4.418988 8.735104 11.356080 6.572410 7.302843 38 H 6.765738 10.809889 12.668642 7.976331 8.807567 39 H 7.118188 9.739642 9.727996 5.785066 7.457298 40 H 4.922090 7.360917 7.943719 3.609354 5.608108 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364792 2.554701 4.507724 5.765582 5.433819 44 H 4.146281 2.310780 6.150719 3.359431 2.072051 45 H 3.494620 3.840855 6.765600 2.718808 2.043683 46 H 4.204253 4.648604 5.471174 2.622920 5.177452 47 H 3.462095 4.386235 6.569877 3.940320 5.954645 48 H 4.608883 3.467644 4.877596 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432124 0.000000 9 N 9.177855 11.268243 7.627242 0.000000 10 C 1.320834 1.357194 5.737811 9.955384 0.000000 11 C 2.201402 1.321580 5.663891 11.337261 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293316 4.409498 2.965170 10.001246 4.286448 14 C 4.606665 5.891343 2.475509 10.044096 5.724267 15 C 5.734257 6.925857 3.169080 10.357258 6.777162 16 C 4.712076 6.427647 1.304424 8.888074 5.983159 17 C 6.031011 8.037044 2.305437 7.755987 7.346727 18 C 5.243600 7.367132 1.377548 6.858368 6.549689 19 C 8.245453 10.393311 6.482126 1.162500 9.107789 20 C 5.632265 7.869114 2.461146 5.389699 6.856534 21 C 6.549710 8.801013 3.730704 4.829857 7.730516 22 C 7.272774 9.523543 4.875033 3.508365 8.346566 23 C 7.192205 9.404039 5.085670 2.591193 8.173179 24 C 6.365076 8.535487 4.248329 3.508818 7.347642 25 C 5.532509 7.729232 2.867768 4.830918 6.648160 26 C 4.016767 4.363156 4.421263 11.334531 4.646432 27 C 4.388673 4.473571 5.177135 11.499835 4.768895 28 C 5.472395 5.046933 6.526384 12.812882 5.613639 29 C 6.164087 5.500205 7.201683 13.904158 6.285852 30 C 5.905944 5.406416 6.683360 13.777532 6.192904 31 C 4.901074 4.857246 5.358596 12.559022 5.422571 32 H 2.100242 2.150325 6.358953 9.661403 1.081913 33 H 3.230183 2.148998 6.156224 12.280272 3.145784 34 H 3.255720 5.040970 1.904535 8.155328 4.397419 35 H 5.083011 6.122874 3.320554 10.940879 6.138148 36 H 6.901057 8.926676 3.349461 7.712917 8.201049 37 H 6.922103 9.126808 4.072066 5.633704 8.127086 38 H 8.106222 10.337726 5.833592 3.491101 9.148762 39 H 6.621041 8.679465 4.888200 3.492274 7.483203 40 H 5.116776 7.208158 2.520870 5.645222 6.209113 41 H 4.180591 4.546507 4.919687 10.691037 4.575852 42 H 7.111260 6.225437 8.275001 14.905524 7.110306 43 H 6.702899 6.075388 7.445079 14.691180 6.961558 44 H 3.259874 3.955165 4.079745 10.964755 4.116326 45 H 2.521516 4.186220 2.760636 9.208588 3.749922 46 H 5.635322 6.960760 2.985411 9.629150 6.663782 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076577 6.932347 4.175694 11.318303 6.976531 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380376 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965577 2.518957 1.503253 2.479209 17 C 7.207151 4.782714 4.811490 3.912241 4.669195 18 C 6.670130 4.379784 4.263670 3.667413 4.342862 19 C 10.375935 8.958930 8.918265 8.913417 9.256381 20 C 7.387264 5.359614 5.275729 4.929672 5.473852 21 C 8.380419 6.405450 6.522600 6.142148 6.763095 22 C 9.260078 7.483866 7.588132 7.339699 7.878679 23 C 9.258149 7.670881 7.619604 7.537172 7.927588 24 C 8.369442 6.824720 6.587470 6.593313 6.867900 25 C 7.391673 5.626483 5.332365 5.231771 5.558159 26 C 3.299993 2.514539 1.523587 2.534764 2.994771 27 C 3.725343 3.582787 2.532741 3.619713 3.661234 28 C 4.386364 4.722951 3.806979 4.766705 4.653705 29 C 4.687459 5.082115 4.350931 5.121833 5.092829 30 C 4.350733 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211452 6.628631 7.627909 33 H 1.081161 2.855710 3.586411 4.860486 5.904843 34 H 4.399742 2.662405 1.921861 2.469287 3.061165 35 H 4.898403 2.735572 2.167467 1.093475 2.153836 36 H 8.125524 5.740509 5.870769 4.948527 5.668799 37 H 8.625994 6.562020 6.816701 6.309097 7.040202 38 H 10.099663 8.346860 8.550976 8.270928 8.856908 39 H 8.616777 7.279868 6.927643 7.069037 7.210620 40 H 6.838783 5.136488 4.613786 4.607235 4.787305 41 H 4.020798 3.824282 2.724741 3.859921 3.813219 42 H 5.519621 6.130130 5.434799 6.172637 6.056874 43 H 4.995474 5.073767 4.697688 5.095533 5.347042 44 H 2.718340 1.091187 2.188493 2.809741 4.220779 45 H 3.299446 1.091384 2.176330 2.732749 4.175980 46 H 6.069882 4.220414 2.783238 2.168476 1.092512 47 H 6.834531 4.706897 3.511134 2.170071 1.092905 48 H 5.863166 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227199 0.000000 21 C 4.719436 3.025654 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451105 2.423843 25 C 4.158131 3.762431 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748975 10.280310 6.755404 27 C 4.868145 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983947 8.545370 12.896818 9.538314 30 C 5.869251 8.214853 7.958869 12.718921 9.087943 31 C 4.528003 6.853195 6.606905 11.479463 7.760307 32 H 6.769539 7.948966 7.063353 8.907654 7.160200 33 H 5.721094 7.615816 7.214215 11.288829 8.079676 34 H 2.422264 4.169646 3.154448 7.092793 3.767673 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632054 2.674494 3.407323 40 H 3.779968 4.033673 2.685932 4.590963 2.151840 41 H 4.884848 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608679 43 H 6.515193 8.777077 8.662186 13.614418 9.866042 44 H 3.376303 5.132757 5.001095 9.872150 6.121540 45 H 2.554507 3.921232 3.532270 8.118613 4.475741 46 H 2.763839 4.791488 4.182292 8.565369 5.077942 47 H 2.689287 4.480342 4.393030 9.430389 5.579091 48 H 3.434349 5.703659 5.399135 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401054 0.000000 25 C 2.414997 2.789284 2.410035 1.385608 0.000000 26 C 8.029679 9.069762 9.021352 7.911970 6.702061 27 C 8.692685 9.599139 9.350889 8.127879 7.044117 28 C 10.075438 10.982012 10.709318 9.464457 8.405324 29 C 10.838709 11.844933 11.698456 10.508229 9.367737 30 C 10.322964 11.429236 11.445691 10.350135 9.120497 31 C 8.969683 10.099887 10.177892 9.134789 7.873255 32 H 7.943745 8.392745 8.114931 7.343010 6.834419 33 H 9.099079 10.063918 10.120570 9.215931 8.157945 34 H 5.100240 5.994701 5.839510 4.721664 3.527319 35 H 6.800818 8.069981 8.397361 7.540805 6.166298 36 H 2.928254 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146629 1.084615 2.159029 3.409978 3.873872 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243330 9.035128 8.655638 7.380559 6.398128 42 H 11.915978 12.911142 12.735730 11.524915 10.406437 43 H 11.054737 12.213211 12.312602 11.262875 10.000594 44 H 7.088382 8.245465 8.554782 7.776725 6.540889 45 H 5.419403 6.517966 6.812138 6.091191 4.901670 46 H 6.433009 7.420050 7.299395 6.144409 4.914541 47 H 6.774077 7.930509 8.086625 7.124359 5.812864 48 H 7.825881 8.928164 8.927565 7.816008 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615580 5.598585 6.415539 7.178361 7.192361 33 H 3.149584 3.674725 4.083348 4.072505 3.594062 34 H 3.193277 3.609447 4.993915 5.875516 5.631567 35 H 2.762423 4.039954 4.997052 5.053814 4.100737 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335316 9.139580 10.509399 11.159077 10.518872 38 H 10.049195 10.624153 12.009249 12.842804 12.380999 39 H 8.133327 8.164098 9.446231 10.582444 10.566433 40 H 5.880812 6.106239 7.444959 8.456413 8.301187 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732263 5.437747 5.220764 47 H 4.003936 4.722987 5.634999 5.956011 5.401825 48 H 2.662818 3.187498 3.923649 4.231867 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460275 0.000000 33 H 3.094278 4.161989 0.000000 34 H 4.431066 5.028782 4.975153 0.000000 35 H 2.829672 7.117553 4.765314 3.473882 0.000000 36 H 7.851142 8.754378 8.538575 5.212290 5.205247 37 H 9.142131 8.407004 9.278410 5.630307 6.814959 38 H 11.035567 9.153163 10.906526 7.019346 8.938885 39 H 9.428635 7.389001 9.489387 5.009764 8.078510 40 H 7.113393 6.462056 7.567462 2.739399 5.624326 41 H 3.368912 5.261426 4.239376 3.170840 4.520487 42 H 3.389608 7.958015 4.839469 6.929728 6.060681 43 H 2.135774 7.981636 4.095745 6.552526 4.572885 44 H 2.807000 5.154147 2.675761 3.642079 2.556319 45 H 4.104641 4.599777 3.785863 2.555355 3.025009 46 H 4.245928 7.406779 6.246577 2.638702 3.062198 47 H 4.424135 8.587782 6.821952 3.869896 2.512086 48 H 3.062221 7.870180 5.725852 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305336 0.000000 38 H 4.707834 2.456567 0.000000 39 H 6.301756 4.959169 4.305651 0.000000 40 H 4.763611 4.300033 4.958090 2.472512 0.000000 41 H 8.202376 8.801075 10.081910 7.314852 5.415112 42 H 11.087599 12.242197 13.914323 11.557592 9.474947 43 H 9.723909 11.167476 13.133760 11.531370 9.222994 44 H 6.023371 7.103497 9.054779 8.290112 6.096437 45 H 4.826326 5.526188 7.338646 6.660470 4.587226 46 H 5.802895 6.868014 8.444686 6.372257 4.036948 47 H 5.371056 6.958138 8.858604 7.544371 5.157892 48 H 6.700402 8.105629 9.917235 8.081469 5.697094 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392855 6.056012 4.762065 4.404353 47 H 4.891465 6.869915 5.981672 4.903238 4.822849 48 H 3.550729 5.128710 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508117102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000030 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2070 1015. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000062 0.000000629 0.000000290 2 9 0.000000325 0.000001093 0.000000687 3 9 -0.000000380 0.000000440 -0.000000103 4 8 -0.000000115 -0.000000049 -0.000000260 5 7 0.000000539 -0.000000083 0.000000300 6 7 0.000000864 -0.000000587 0.000000343 7 7 0.000000915 -0.000000506 0.000000433 8 7 -0.000000295 0.000000042 -0.000000173 9 7 -0.000000528 -0.000002051 -0.000001238 10 6 0.000000874 -0.000000813 0.000000278 11 6 0.000000928 -0.000000037 0.000000624 12 6 0.000000542 0.000000023 0.000000329 13 6 0.000000113 0.000000516 0.000000165 14 6 -0.000000164 0.000000557 0.000000175 15 6 -0.000000568 0.000000850 -0.000000024 16 6 0.000000003 0.000000436 0.000000088 17 6 -0.000000058 0.000000271 0.000000008 18 6 -0.000000146 -0.000000138 -0.000000004 19 6 -0.000000167 -0.000001896 -0.000000785 20 6 -0.000000211 -0.000000518 -0.000000302 21 6 -0.000000084 -0.000000649 -0.000000464 22 6 -0.000000120 -0.000001103 -0.000000581 23 6 -0.000000452 -0.000001284 -0.000000753 24 6 -0.000000524 -0.000001128 -0.000000914 25 6 -0.000000424 -0.000000796 -0.000000565 26 6 0.000000003 0.000000555 0.000000247 27 6 -0.000000147 0.000000383 0.000000015 28 6 -0.000000265 0.000000590 0.000000181 29 6 -0.000000027 0.000000987 0.000000316 30 6 0.000000144 0.000001124 0.000000533 31 6 0.000000111 0.000000935 0.000000509 32 1 0.000000971 -0.000001092 0.000000184 33 1 0.000000889 0.000000237 0.000000689 34 1 -0.000000201 -0.000000164 -0.000000032 35 1 -0.000000047 0.000000959 0.000000339 36 1 0.000000037 0.000000172 0.000000105 37 1 0.000000084 -0.000000499 -0.000000165 38 1 -0.000000014 -0.000001243 -0.000000508 39 1 -0.000000599 -0.000001371 -0.000000943 40 1 -0.000000523 -0.000000621 -0.000000604 41 1 -0.000000308 0.000000125 -0.000000158 42 1 -0.000000092 0.000001116 0.000000409 43 1 0.000000219 0.000001431 0.000000751 44 1 0.000000615 0.000000489 0.000000536 45 1 0.000000494 0.000000059 0.000000398 46 1 -0.000000760 0.000000567 -0.000000277 47 1 -0.000000762 0.000001022 -0.000000072 48 1 -0.000000631 0.000001022 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000618 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 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 22 116 DE= -7.73D-12 DEPred=-1.64D-11 R= 4.72D-01 Trust test= 4.72D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00300 0.00315 0.00430 0.00511 Eigenvalues --- 0.00813 0.00968 0.01171 0.01481 0.01643 Eigenvalues --- 0.01810 0.01926 0.02053 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02175 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02299 0.02361 0.02418 Eigenvalues --- 0.02497 0.02549 0.03278 0.04699 0.04707 Eigenvalues --- 0.04921 0.05161 0.05518 0.05583 0.05599 Eigenvalues --- 0.05879 0.06118 0.06748 0.06965 0.07459 Eigenvalues --- 0.07878 0.08506 0.08644 0.09851 0.12835 Eigenvalues --- 0.15367 0.15605 0.15762 0.15941 0.15974 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16028 Eigenvalues --- 0.16047 0.16138 0.16371 0.16816 0.18697 Eigenvalues --- 0.19020 0.19340 0.21060 0.22056 0.22182 Eigenvalues --- 0.22511 0.23104 0.23257 0.23473 0.23918 Eigenvalues --- 0.24137 0.24561 0.24768 0.25013 0.25075 Eigenvalues --- 0.25107 0.25360 0.25803 0.26475 0.26873 Eigenvalues --- 0.27934 0.29589 0.30231 0.31526 0.31864 Eigenvalues --- 0.33195 0.34189 0.34441 0.34509 0.34596 Eigenvalues --- 0.34711 0.34742 0.34830 0.35356 0.35421 Eigenvalues --- 0.35431 0.35486 0.35498 0.35530 0.35658 Eigenvalues --- 0.35880 0.35988 0.36157 0.37044 0.37637 Eigenvalues --- 0.40441 0.40502 0.41567 0.42463 0.42648 Eigenvalues --- 0.43018 0.44455 0.45512 0.46021 0.46774 Eigenvalues --- 0.46975 0.47090 0.47698 0.48031 0.48114 Eigenvalues --- 0.48519 0.49177 0.49598 0.51127 0.52107 Eigenvalues --- 0.53062 0.54419 0.54771 0.56845 0.59870 Eigenvalues --- 0.66819 0.67919 1.27407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.37015397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86569994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 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2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 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3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.425487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815512 2.800093 3 9 0 2.388011 9.358653 -0.035172 4 8 0 1.080973 8.426201 4.480684 5 7 0 1.111584 11.204816 5.090107 6 7 0 2.123540 10.932248 5.938788 7 7 0 2.689364 12.625417 4.551740 8 7 0 -0.489881 7.380824 6.490544 9 7 0 3.765740 4.211889 11.969810 10 6 0 3.042727 11.808922 5.576653 11 6 0 1.465892 12.211281 4.272131 12 6 0 -0.110284 10.434041 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343193 4.379384 15 6 0 -1.366635 7.119360 3.456406 16 6 0 -1.476254 7.894441 5.808791 17 6 0 -2.183981 7.277411 8.050791 18 6 0 -0.864778 7.031654 7.769283 19 6 0 2.980457 4.691922 11.259665 20 6 0 0.122770 6.436819 8.679323 21 6 0 -0.115453 6.359797 10.059218 22 6 0 0.815430 5.786069 10.908557 23 6 0 2.015121 5.281609 10.386990 24 6 0 2.268599 5.359673 9.011269 25 6 0 1.327914 5.932768 8.170685 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185955 9.288723 1.978979 28 6 0 1.300804 9.718922 0.666419 29 6 0 0.337349 10.504867 0.054685 30 6 0 -0.781143 10.868673 0.796919 31 6 0 -0.894114 10.438532 2.108586 32 1 0 4.000728 11.864049 6.076385 33 1 0 0.809902 12.608177 3.509859 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977885 4.142843 36 1 0 -2.733966 7.070131 8.957616 37 1 0 -1.029334 6.766371 10.479666 38 1 0 0.623679 5.733474 11.974791 39 1 0 3.196910 4.969004 8.608384 40 1 0 1.518704 5.986848 7.104741 41 1 0 1.958576 8.674417 2.424219 42 1 0 0.461078 10.822336 -0.974528 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941766 11.084259 4.839890 45 1 0 -0.250784 10.109815 6.149150 46 1 0 -0.486051 6.498849 3.638394 47 1 0 -2.261366 6.517979 3.635953 48 1 0 -1.366065 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241136 4.792783 0.000000 5 N 5.441706 3.878007 5.595183 2.844826 0.000000 6 N 5.932558 5.178540 6.183393 3.081118 1.348558 7 N 7.627049 5.317496 5.639355 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134188 9.003077 10.162473 10 C 7.212738 5.836304 6.158332 4.061088 2.081102 11 C 6.590339 4.010526 5.247919 3.810314 1.344467 12 C 4.083892 3.009822 5.825651 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437505 3.842947 15 C 3.712527 3.805994 5.594901 2.957661 5.049901 16 C 1.734544 4.225251 7.157399 2.930196 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347051 8.769554 4.067627 5.338470 19 C 8.183045 11.567439 12.235306 7.969157 9.163728 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695145 8.722177 10.823917 6.068072 7.047828 22 C 6.069151 9.946562 11.619018 6.954018 7.956436 23 C 6.759136 10.210597 11.197446 6.756149 7.997357 24 C 6.292586 9.301219 9.891623 5.598237 7.133013 25 C 4.977817 7.982357 8.955255 4.460302 6.109930 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142455 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911405 6.799191 4.784353 3.123217 33 H 6.770906 3.402644 5.061332 4.301733 2.134859 34 H 4.095728 4.775149 5.736864 0.977393 3.242185 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036192 6.844085 37 H 4.418990 8.735075 11.356056 6.572383 7.302785 38 H 6.765740 10.809868 12.668624 7.976312 8.807526 39 H 7.118184 9.739664 9.728021 5.785094 7.457359 40 H 4.922084 7.360942 7.943747 3.609394 5.608180 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310781 6.150721 3.359431 2.072049 45 H 3.494616 3.840858 6.765599 2.718807 2.043684 46 H 4.204256 4.648607 5.471179 2.622918 5.177454 47 H 3.462103 4.386236 6.569878 3.940319 5.954645 48 H 4.608888 3.467647 4.877596 3.358655 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177868 11.268264 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955406 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293311 4.409501 2.965171 10.001246 4.286446 14 C 4.606665 5.891345 2.475509 10.044094 5.724268 15 C 5.734253 6.925861 3.169078 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037041 2.305437 7.755985 7.346729 18 C 5.243605 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107809 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549682 8.800983 3.730700 4.829857 7.730488 22 C 7.272752 9.523520 4.875030 3.508366 8.346545 23 C 7.192216 9.404055 5.085669 2.591194 8.173196 24 C 6.365121 8.535541 4.248331 3.508817 7.347698 25 C 5.532557 7.729285 2.867772 4.830918 6.648216 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388659 4.473574 5.177135 11.499836 4.768885 28 C 5.472379 5.046933 6.526385 12.812883 5.613626 29 C 6.164073 5.500201 7.201683 13.904158 6.285838 30 C 5.905933 5.406408 6.683360 13.777532 6.192892 31 C 4.901065 4.857240 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661430 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255722 5.040983 1.904535 8.155329 4.397426 35 H 5.083013 6.122874 3.320554 10.940878 6.138148 36 H 6.901061 8.926671 3.349461 7.712913 8.201051 37 H 6.922046 9.126743 4.072058 5.633705 8.127026 38 H 8.106181 10.337680 5.833588 3.491101 9.148718 39 H 6.621113 8.679551 4.888205 3.492273 7.483291 40 H 5.116860 7.208249 2.520877 5.645223 6.209206 41 H 4.180576 4.546515 4.919688 10.691038 4.575844 42 H 7.111245 6.225432 8.275001 14.905525 7.110291 43 H 6.702889 6.075378 7.445078 14.691180 6.961546 44 H 3.259875 3.955162 4.079742 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208587 3.749924 46 H 5.635318 6.960768 2.985407 9.629143 6.663782 47 H 6.634473 7.915125 3.468624 10.540267 7.739109 48 H 6.076569 6.932348 4.175692 11.318297 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782707 4.811487 3.912241 4.669198 18 C 6.670129 4.379780 4.263668 3.667412 4.342863 19 C 10.375948 8.958930 8.918265 8.913416 9.256377 20 C 7.387267 5.359610 5.275727 4.929671 5.473851 21 C 8.380387 6.405421 6.522583 6.142143 6.763099 22 C 9.260054 7.483842 7.588118 7.339694 7.878682 23 C 9.258159 7.670880 7.619604 7.537170 7.927584 24 C 8.369486 6.824742 6.587484 6.593315 6.867891 25 C 7.391717 5.626508 5.332381 5.231774 5.558149 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725354 3.582787 2.532741 3.619713 3.661235 28 C 4.386373 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082116 4.350931 5.121833 5.092831 30 C 4.350732 4.392972 3.848370 4.420310 4.633899 31 C 3.659671 3.108421 2.562009 3.123710 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586421 4.860490 5.904853 34 H 4.399755 2.662406 1.921862 2.469286 3.061162 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668803 37 H 8.625931 6.561969 6.816672 6.309086 7.040210 38 H 10.099618 8.346824 8.550955 8.270922 8.856913 39 H 8.616849 7.279906 6.927667 7.069043 7.210606 40 H 6.838862 5.136537 4.613819 4.607242 4.787286 41 H 4.020812 3.824281 2.724741 3.859922 3.813219 42 H 5.519625 6.130131 5.434799 6.172637 6.056876 43 H 4.995470 5.073767 4.697688 5.095533 5.347044 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511039 7.359234 28 C 6.122481 8.522538 7.896950 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087941 31 C 4.528002 6.853193 6.606903 11.479463 7.760306 32 H 6.769544 7.948972 7.063362 8.907679 7.160214 33 H 5.721093 7.615804 7.214212 11.288840 8.079676 34 H 2.422264 4.169646 3.154447 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621922 13.914192 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376298 5.132746 5.001088 9.872149 6.121534 45 H 2.554507 3.921225 3.532265 8.118611 4.475736 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029664 9.069749 9.021351 7.911983 6.702076 27 C 8.692671 9.599127 9.350889 8.127893 7.044133 28 C 10.075424 10.982000 10.709318 9.464470 8.405338 29 C 10.838695 11.844921 11.698456 10.508241 9.367751 30 C 10.322950 11.429223 11.445691 10.350148 9.120510 31 C 8.969668 10.099874 10.177892 9.134801 7.873269 32 H 7.943720 8.392726 8.114953 7.343073 6.834480 33 H 9.099046 10.063892 10.120577 9.215971 8.157985 34 H 5.100226 5.994690 5.839510 4.721678 3.527336 35 H 6.800812 8.069977 8.397360 7.540808 6.166302 36 H 2.928261 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243317 9.035117 8.655638 7.380574 6.398144 42 H 11.915964 12.911130 12.735730 11.524928 10.406450 43 H 11.054722 12.213198 12.312601 11.262887 10.000606 44 H 7.088351 8.245440 8.554779 7.776743 6.540910 45 H 5.419371 6.517940 6.812135 6.091212 4.901695 46 H 6.433013 7.420053 7.299389 6.144396 4.914527 47 H 6.774090 7.930520 8.086622 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598570 6.415520 7.178342 7.192345 33 H 3.149599 3.674750 4.083372 4.072523 3.594070 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997051 5.053814 4.100737 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335288 9.139554 10.509373 11.159050 10.518844 38 H 10.049175 10.624133 12.009229 12.842784 12.380979 39 H 8.133351 8.164124 9.446256 10.582468 10.566456 40 H 5.880842 6.106270 7.444988 8.456440 8.301212 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321366 3.651391 4.732267 5.437751 5.220768 47 H 4.003936 4.722987 5.635000 5.956012 5.401825 48 H 2.662817 3.187496 3.923649 4.231868 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028788 4.975167 0.000000 35 H 2.829672 7.117554 4.765313 3.473883 0.000000 36 H 7.851140 8.754384 8.538561 5.212289 5.205248 37 H 9.142103 8.406945 9.278346 5.630283 6.814947 38 H 11.035546 9.153120 10.906480 7.019329 8.938878 39 H 9.428658 7.389099 9.489454 5.009787 8.078517 40 H 7.113420 6.462155 7.567534 2.739439 5.624333 41 H 3.368912 5.261412 4.239403 3.170840 4.520488 42 H 3.389608 7.957994 4.839487 6.929728 6.060680 43 H 2.135774 7.981621 4.095746 6.552526 4.572885 44 H 2.807001 5.154147 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555355 3.025015 46 H 4.245931 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587782 6.821957 3.869894 2.512084 48 H 3.062223 7.870172 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305358 0.000000 38 H 4.707842 2.456568 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763597 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801050 10.081892 7.314879 5.415145 42 H 11.087599 12.242171 13.914303 11.557616 9.474973 43 H 9.723907 11.167448 13.133739 11.531392 9.223018 44 H 6.023361 7.103443 9.054742 8.290146 6.096480 45 H 4.826319 5.526132 7.338607 6.660507 4.587276 46 H 5.802897 6.868022 8.444692 6.372239 4.036923 47 H 5.371064 6.958162 8.858621 7.544347 5.157861 48 H 6.700407 8.105633 9.917238 8.081457 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986989 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490490 6.392859 6.056015 4.762064 4.404353 47 H 4.891466 6.869915 5.981672 4.903236 4.822851 48 H 3.550727 5.128711 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506702151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000028 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000066 0.000000632 0.000000346 2 9 0.000000401 0.000001065 0.000000693 3 9 -0.000000363 0.000000416 -0.000000098 4 8 -0.000000071 -0.000000088 -0.000000125 5 7 0.000000711 -0.000000255 0.000000721 6 7 0.000000581 -0.000000476 -0.000000031 7 7 0.000001242 -0.000000365 0.000000447 8 7 -0.000000165 0.000000050 -0.000000170 9 7 -0.000000525 -0.000002061 -0.000001237 10 6 0.000000856 -0.000000797 0.000000402 11 6 0.000000663 -0.000000324 0.000000520 12 6 0.000000641 0.000000288 0.000000300 13 6 0.000000070 0.000000359 0.000000254 14 6 -0.000000136 0.000000597 0.000000147 15 6 -0.000000676 0.000000860 -0.000000037 16 6 -0.000000240 0.000000383 0.000000171 17 6 -0.000000124 0.000000274 0.000000031 18 6 -0.000000117 -0.000000074 -0.000000211 19 6 -0.000000214 -0.000001838 -0.000000813 20 6 -0.000000169 -0.000000505 -0.000000437 21 6 -0.000000102 -0.000000743 -0.000000290 22 6 -0.000000243 -0.000001065 -0.000000536 23 6 -0.000000325 -0.000001353 -0.000000810 24 6 -0.000000493 -0.000001119 -0.000000861 25 6 -0.000000378 -0.000000703 -0.000000600 26 6 -0.000000037 0.000000573 0.000000169 27 6 -0.000000162 0.000000364 0.000000070 28 6 -0.000000252 0.000000648 0.000000052 29 6 -0.000000016 0.000000963 0.000000332 30 6 0.000000106 0.000001117 0.000000643 31 6 0.000000044 0.000000961 0.000000445 32 1 0.000001001 -0.000001085 0.000000196 33 1 0.000000895 0.000000289 0.000000633 34 1 -0.000000178 -0.000000104 -0.000000099 35 1 -0.000000008 0.000001009 0.000000346 36 1 -0.000000045 0.000000204 0.000000074 37 1 0.000000081 -0.000000576 -0.000000148 38 1 -0.000000046 -0.000001274 -0.000000510 39 1 -0.000000578 -0.000001334 -0.000000960 40 1 -0.000000475 -0.000000633 -0.000000550 41 1 -0.000000321 0.000000118 -0.000000132 42 1 -0.000000090 0.000001121 0.000000398 43 1 0.000000234 0.000001430 0.000000740 44 1 0.000000574 0.000000449 0.000000615 45 1 0.000000473 0.000000026 0.000000287 46 1 -0.000000723 0.000000560 -0.000000265 47 1 -0.000000728 0.000001024 -0.000000083 48 1 -0.000000635 0.000000993 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000050 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 22 117 DE= 2.27D-11 DEPred=-1.43D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00178 0.00287 0.00325 0.00417 0.00603 Eigenvalues --- 0.00800 0.00960 0.01163 0.01493 0.01646 Eigenvalues --- 0.01810 0.01925 0.02054 0.02080 0.02082 Eigenvalues --- 0.02139 0.02153 0.02174 0.02190 0.02195 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02261 0.02271 0.02300 0.02368 0.02419 Eigenvalues --- 0.02497 0.02545 0.03276 0.04699 0.04716 Eigenvalues --- 0.04868 0.05184 0.05517 0.05581 0.05598 Eigenvalues --- 0.05818 0.06117 0.06756 0.06947 0.07472 Eigenvalues --- 0.07788 0.08503 0.08651 0.09845 0.12844 Eigenvalues --- 0.15437 0.15568 0.15786 0.15950 0.15985 Eigenvalues --- 0.15997 0.16001 0.16004 0.16008 0.16028 Eigenvalues --- 0.16053 0.16143 0.16409 0.16840 0.18621 Eigenvalues --- 0.19047 0.19354 0.21181 0.22038 0.22092 Eigenvalues --- 0.22431 0.23105 0.23266 0.23452 0.23926 Eigenvalues --- 0.24141 0.24525 0.24766 0.25013 0.25065 Eigenvalues --- 0.25110 0.25370 0.25808 0.26439 0.26871 Eigenvalues --- 0.27947 0.29587 0.30233 0.31610 0.31869 Eigenvalues --- 0.33183 0.34192 0.34443 0.34508 0.34594 Eigenvalues --- 0.34690 0.34772 0.34840 0.35357 0.35421 Eigenvalues --- 0.35429 0.35489 0.35499 0.35539 0.35637 Eigenvalues --- 0.35838 0.35980 0.36151 0.37072 0.37627 Eigenvalues --- 0.40432 0.40521 0.41567 0.42458 0.42649 Eigenvalues --- 0.43025 0.44446 0.45521 0.45978 0.46771 Eigenvalues --- 0.46978 0.47066 0.47726 0.48032 0.48118 Eigenvalues --- 0.48502 0.49158 0.49507 0.51221 0.52064 Eigenvalues --- 0.53040 0.54403 0.54673 0.56861 0.59918 Eigenvalues --- 0.66868 0.67990 1.27429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.24670779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78337028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06204 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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-3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00001 -0.00001 -1.55961 D15 2.57805 0.00000 0.00000 -0.00001 -0.00001 2.57803 D16 0.53801 -0.00000 0.00000 -0.00001 -0.00001 0.53799 D17 1.54226 -0.00000 0.00000 -0.00001 -0.00001 1.54224 D18 -0.60329 -0.00000 0.00000 -0.00002 -0.00002 -0.60330 D19 -2.64332 -0.00000 0.00000 -0.00002 -0.00002 -2.64334 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92864 -0.00000 0.00000 -0.00001 -0.00001 0.92863 D31 3.04468 -0.00000 0.00000 -0.00001 -0.00001 3.04467 D32 -1.12490 -0.00000 0.00000 -0.00001 -0.00001 -1.12491 D33 3.05679 0.00000 0.00000 -0.00001 -0.00001 3.05678 D34 -1.11036 0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 -0.00001 -0.00001 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00001 -0.00001 -1.13812 D37 0.97793 0.00000 0.00000 -0.00001 -0.00001 0.97792 D38 3.09153 -0.00000 0.00000 -0.00001 -0.00001 3.09153 D39 -1.05473 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01167 D49 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36329 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 0.00000 0.00000 0.00000 0.00000 1.34334 D67 0.30256 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86643 0.00000 0.00000 0.00000 0.00000 -2.86643 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10478 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87563 0.00000 0.00000 0.00004 0.00004 2.87567 D74 -0.26698 0.00000 0.00000 0.00004 0.00004 -0.26694 D75 -0.28151 0.00000 0.00000 0.00004 0.00004 -0.28147 D76 2.85906 0.00000 0.00000 0.00004 0.00004 2.85910 D77 3.13090 -0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.662050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976955 6.695882 2 9 0 -1.993769 10.815518 2.800093 3 9 0 2.388000 9.358638 -0.035179 4 8 0 1.080969 8.426202 4.480682 5 7 0 1.111593 11.204811 5.090106 6 7 0 2.123538 10.932246 5.938801 7 7 0 2.689391 12.625392 4.551737 8 7 0 -0.489883 7.380831 6.490547 9 7 0 3.765747 4.211901 11.969810 10 6 0 3.042736 11.808907 5.576664 11 6 0 1.465918 12.211262 4.272121 12 6 0 -0.110281 10.434046 5.116550 13 6 0 -0.055154 9.193707 4.184744 14 6 0 -1.353015 8.343200 4.379388 15 6 0 -1.366647 7.119367 3.456410 16 6 0 -1.476257 7.894448 5.808794 17 6 0 -2.183983 7.277412 8.050793 18 6 0 -0.864779 7.031657 7.769284 19 6 0 2.980463 4.691932 11.259666 20 6 0 0.122770 6.436822 8.679324 21 6 0 -0.115474 6.359752 10.059212 22 6 0 0.815410 5.786027 10.908551 23 6 0 2.015125 5.281616 10.386991 24 6 0 2.268624 5.359726 9.011276 25 6 0 1.327936 5.932818 8.170692 26 6 0 0.069550 9.646427 2.735327 27 6 0 1.185948 9.288717 1.978975 28 6 0 1.300795 9.718913 0.666414 29 6 0 0.337342 10.504860 0.054681 30 6 0 -0.781147 10.868671 0.796916 31 6 0 -0.894117 10.438533 2.108584 32 1 0 4.000732 11.864033 6.076406 33 1 0 0.809940 12.608154 3.509836 34 1 0 0.896686 7.978658 5.329823 35 1 0 -2.211444 8.977895 4.142848 36 1 0 -2.733969 7.070132 8.957617 37 1 0 -1.029375 6.766284 10.479658 38 1 0 0.623642 5.733394 11.974781 39 1 0 3.196952 4.969095 8.608395 40 1 0 1.518744 5.986933 7.104753 41 1 0 1.958568 8.674409 2.424214 42 1 0 0.461070 10.822327 -0.974534 43 1 0 -1.567677 11.481686 0.370862 44 1 0 -0.941759 11.084270 4.839884 45 1 0 -0.250785 10.109822 6.149146 46 1 0 -0.486063 6.498854 3.638394 47 1 0 -2.261379 6.517988 3.635961 48 1 0 -1.366081 7.427762 2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917007 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441711 3.878013 5.595187 2.844821 0.000000 6 N 5.932554 5.178546 6.183415 3.081122 1.348557 7 N 7.627055 5.317508 5.639354 4.497251 2.190282 8 N 2.553689 5.261008 7.401286 2.756797 4.375932 9 N 9.342717 12.683198 13.134187 9.003077 10.162462 10 C 7.212736 5.836314 6.158351 4.061084 2.081102 11 C 6.590350 4.010537 5.247907 3.810297 1.344467 12 C 4.083899 3.009821 5.825652 2.419678 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845559 3.002848 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594900 2.957664 5.049900 16 C 1.734544 4.225252 7.157399 2.930196 4.262861 17 C 1.713002 6.334369 9.519321 4.972456 5.920385 18 C 2.540604 6.347054 8.769553 4.067627 5.338469 19 C 8.183047 11.567440 12.235305 7.969157 9.163718 20 C 3.979620 7.630077 9.466300 4.743876 6.049295 21 C 4.695143 8.722194 10.823929 6.068088 7.047858 22 C 6.069150 9.946576 11.619029 6.954031 7.956460 23 C 6.759138 10.210599 11.197445 6.756149 7.997349 24 C 6.292589 9.301208 9.891608 5.598221 7.132973 25 C 4.977820 7.982345 8.955239 4.460283 6.109887 26 C 5.261053 2.372395 3.624049 2.357579 3.009884 27 C 6.418432 3.621596 2.346622 2.648300 3.654598 28 C 7.588265 4.075449 1.343147 4.033370 4.670412 29 C 7.835694 3.614951 2.350978 4.946038 5.142461 30 C 6.922927 2.342220 3.607779 4.796172 4.703928 31 C 5.602608 1.352604 4.066225 3.684738 3.674170 32 H 8.000486 6.911415 6.799219 4.784352 3.123217 33 H 6.770923 3.402655 5.061300 4.301712 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242177 35 H 2.843761 2.286314 6.225412 3.355366 4.110842 36 H 2.447637 7.245062 10.599161 6.036193 6.844089 37 H 4.418988 8.735106 11.356080 6.572411 7.302844 38 H 6.765738 10.809890 12.668642 7.976332 8.807567 39 H 7.118188 9.739642 9.727994 5.785066 7.457294 40 H 4.922090 7.360916 7.943717 3.609353 5.608104 41 H 6.555175 4.510721 2.588667 2.249633 3.771907 42 H 8.869388 4.502675 2.595733 5.990415 6.111410 43 H 7.364793 2.554701 4.507724 5.765582 5.433822 44 H 4.146284 2.310780 6.150719 3.359431 2.072051 45 H 3.494620 3.840854 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471174 2.622920 5.177452 47 H 3.462095 4.386235 6.569877 3.940320 5.954644 48 H 4.608882 3.467644 4.877597 3.358660 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443753 6.432121 0.000000 9 N 9.177851 11.268237 7.627242 0.000000 10 C 1.320834 1.357194 5.737808 9.955378 0.000000 11 C 2.201402 1.321580 5.663889 11.337258 2.085684 12 C 2.431922 3.599885 3.369583 10.035231 3.470369 13 C 3.293316 4.409498 2.965170 10.001246 4.286448 14 C 4.606664 5.891343 2.475509 10.044096 5.724267 15 C 5.734257 6.925857 3.169080 10.357258 6.777162 16 C 4.712074 6.427646 1.304424 8.888075 5.983157 17 C 6.031009 8.037043 2.305437 7.755987 7.346724 18 C 5.243596 7.367130 1.377548 6.858368 6.549685 19 C 8.245450 10.393306 6.482127 1.162500 9.107783 20 C 5.632262 7.869111 2.461146 5.389699 6.856529 21 C 6.549707 8.801011 3.730704 4.829857 7.730512 22 C 7.272771 9.523539 4.875033 3.508366 8.346562 23 C 7.192202 9.404034 5.085670 2.591194 8.173173 24 C 6.365071 8.535480 4.248329 3.508818 7.347635 25 C 5.532504 7.729226 2.867768 4.830918 6.648153 26 C 4.016770 4.363157 4.421263 11.334532 4.646434 27 C 4.388677 4.473572 5.177134 11.499835 4.768898 28 C 5.472399 5.046935 6.526384 12.812882 5.613644 29 C 6.164091 5.500209 7.201683 13.904158 6.285857 30 C 5.905948 5.406421 6.683360 13.777532 6.192909 31 C 4.901077 4.857250 5.358596 12.559023 5.422575 32 H 2.100242 2.150325 6.358949 9.661394 1.081913 33 H 3.230183 2.148998 6.156223 12.280270 3.145784 34 H 3.255718 5.040967 1.904534 8.155329 4.397416 35 H 5.083011 6.122875 3.320553 10.940879 6.138148 36 H 6.901054 8.926675 3.349461 7.712917 8.201046 37 H 6.922101 9.126807 4.072066 5.633704 8.127083 38 H 8.106220 10.337723 5.833593 3.491101 9.148758 39 H 6.621036 8.679457 4.888200 3.492274 7.483195 40 H 5.116770 7.208151 2.520870 5.645223 6.209106 41 H 4.180593 4.546506 4.919687 10.691037 4.575854 42 H 7.111264 6.225442 8.275001 14.905524 7.110312 43 H 6.702902 6.075394 7.445079 14.691180 6.961563 44 H 3.259873 3.955165 4.079747 10.964757 4.116326 45 H 2.521515 4.186220 2.760637 9.208590 3.749921 46 H 5.635322 6.960759 2.985411 9.629150 6.663781 47 H 6.634474 7.915121 3.468625 10.540271 7.739108 48 H 6.076578 6.932348 4.175694 11.318304 6.976532 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380375 1.552334 0.000000 14 C 4.787463 2.541542 1.563871 0.000000 15 C 5.883554 3.914284 2.559956 1.532919 0.000000 16 C 5.445424 2.965578 2.518957 1.503253 2.479209 17 C 7.207151 4.782715 4.811490 3.912241 4.669194 18 C 6.670129 4.379785 4.263670 3.667413 4.342862 19 C 10.375932 8.958931 8.918266 8.913418 9.256382 20 C 7.387262 5.359615 5.275729 4.929672 5.473852 21 C 8.380418 6.405452 6.522600 6.142148 6.763095 22 C 9.260077 7.483867 7.588132 7.339699 7.878679 23 C 9.258146 7.670882 7.619605 7.537172 7.927588 24 C 8.369437 6.824720 6.587470 6.593313 6.867901 25 C 7.391668 5.626482 5.332365 5.231771 5.558159 26 C 3.299994 2.514539 1.523587 2.534764 2.994771 27 C 3.725342 3.582787 2.532741 3.619712 3.661234 28 C 4.386365 4.722951 3.806979 4.766705 4.653705 29 C 4.687461 5.082116 4.350931 5.121833 5.092829 30 C 4.350736 4.392972 3.848370 4.420310 4.633897 31 C 3.659675 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211452 6.628631 7.627909 33 H 1.081161 2.855710 3.586410 4.860487 5.904843 34 H 4.399739 2.662405 1.921861 2.469287 3.061166 35 H 4.898404 2.735572 2.167467 1.093475 2.153836 36 H 8.125525 5.740510 5.870770 4.948527 5.668799 37 H 8.625995 6.562023 6.816702 6.309097 7.040201 38 H 10.099662 8.346862 8.550976 8.270928 8.856908 39 H 8.616771 7.279867 6.927642 7.069038 7.210621 40 H 6.838777 5.136486 4.613785 4.607235 4.787306 41 H 4.020795 3.824282 2.724741 3.859921 3.813219 42 H 5.519623 6.130131 5.434799 6.172637 6.056874 43 H 4.995478 5.073767 4.697688 5.095533 5.347041 44 H 2.718341 1.091187 2.188493 2.809742 4.220780 45 H 3.299446 1.091384 2.176330 2.732748 4.175979 46 H 6.069881 4.220414 2.783238 2.168477 1.092512 47 H 6.834531 4.706897 3.511134 2.170071 1.092905 48 H 5.863167 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594649 2.534315 1.468759 4.227200 0.000000 21 C 4.719436 3.025653 2.501337 3.715849 1.402424 22 C 5.975341 4.403109 3.772218 2.451077 2.423374 23 C 6.322699 5.203223 4.267186 1.428694 2.798506 24 C 5.541194 4.942242 3.762461 2.451106 2.423843 25 C 4.158131 3.762431 2.485271 3.716504 1.401838 26 C 3.860719 6.240579 5.748975 10.280310 6.755404 27 C 4.868145 7.229713 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896950 11.845202 8.738798 29 C 6.573676 8.983948 8.545370 12.896818 9.538314 30 C 5.869251 8.214854 7.958869 12.718921 9.087943 31 C 4.528003 6.853196 6.606905 11.479464 7.760307 32 H 6.769536 7.948962 7.063348 8.907646 7.160194 33 H 5.721095 7.615818 7.214216 11.288827 8.079675 34 H 2.422264 4.169646 3.154448 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796656 5.699580 36 H 3.489473 1.080638 2.215285 6.603786 2.939300 37 H 4.825912 2.737473 2.728304 4.581501 2.162681 38 H 6.862880 5.066007 4.646190 2.674068 3.406717 39 H 6.183392 5.881642 4.632055 2.674495 3.407323 40 H 3.779967 4.033673 2.685932 4.590964 2.151840 41 H 4.884848 7.125357 6.264159 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914191 10.608678 43 H 6.515193 8.777078 8.662187 13.614418 9.866043 44 H 3.376305 5.132760 5.001098 9.872152 6.121542 45 H 2.554506 3.921233 3.532271 8.118615 4.475742 46 H 2.763839 4.791487 4.182291 8.565369 5.077942 47 H 2.689287 4.480341 4.393029 9.430390 5.579091 48 H 3.434349 5.703658 5.399135 10.233655 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029680 9.069762 9.021352 7.911969 6.702060 27 C 8.692685 9.599139 9.350888 8.127878 7.044116 28 C 10.075438 10.982012 10.709318 9.464456 8.405323 29 C 10.838709 11.844933 11.698456 10.508228 9.367736 30 C 10.322965 11.429236 11.445692 10.350135 9.120496 31 C 8.969684 10.099887 10.177893 9.134789 7.873255 32 H 7.943740 8.392738 8.114923 7.343001 6.834411 33 H 9.099080 10.063918 10.120568 9.215927 8.157942 34 H 5.100240 5.994701 5.839510 4.721664 3.527318 35 H 6.800818 8.069982 8.397361 7.540805 6.166298 36 H 2.928253 4.248901 5.272171 5.287183 4.290898 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243330 9.035128 8.655637 7.380558 6.398127 42 H 11.915978 12.911142 12.735729 11.524914 10.406436 43 H 11.054738 12.213212 12.312602 11.262875 10.000593 44 H 7.088385 8.245468 8.554784 7.776725 6.540890 45 H 5.419405 6.517969 6.812140 6.091192 4.901670 46 H 6.433008 7.420050 7.299395 6.144410 4.914542 47 H 6.774076 7.930509 8.086625 7.124360 5.812864 48 H 7.825881 8.928165 8.927566 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408656 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615583 5.598589 6.415545 7.178367 7.192366 33 H 3.149582 3.674722 4.083345 4.072504 3.594063 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053815 4.100737 36 H 7.294786 8.305981 9.593718 10.024599 9.210834 37 H 8.335317 9.139580 10.509399 11.159078 10.518873 38 H 10.049196 10.624153 12.009249 12.842805 12.381000 39 H 8.133326 8.164097 9.446229 10.582443 10.566432 40 H 5.880811 6.106237 7.444957 8.456412 8.301185 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651387 4.732263 5.437746 5.220764 47 H 4.003936 4.722987 5.634999 5.956011 5.401825 48 H 2.662818 3.187498 3.923649 4.231867 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460279 0.000000 33 H 3.094280 4.161989 0.000000 34 H 4.431066 5.028780 4.975150 0.000000 35 H 2.829673 7.117553 4.765317 3.473882 0.000000 36 H 7.851143 8.754373 8.538577 5.212290 5.205247 37 H 9.142133 8.406999 9.278413 5.630307 6.814959 38 H 11.035568 9.153157 10.906527 7.019346 8.938885 39 H 9.428634 7.388991 9.489381 5.009763 8.078511 40 H 7.113392 6.462048 7.567457 2.739398 5.624325 41 H 3.368912 5.261429 4.239372 3.170840 4.520487 42 H 3.389608 7.958022 4.839469 6.929728 6.060681 43 H 2.135774 7.981642 4.095748 6.552526 4.572886 44 H 2.807000 5.154147 2.675762 3.642080 2.556320 45 H 4.104640 4.599776 3.785863 2.555356 3.025008 46 H 4.245928 7.406779 6.246575 2.638702 3.062198 47 H 4.424134 8.587782 6.821952 3.869897 2.512085 48 H 3.062221 7.870182 5.725852 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305335 0.000000 38 H 4.707833 2.456567 0.000000 39 H 6.301757 4.959169 4.305651 0.000000 40 H 4.763612 4.300033 4.958090 2.472512 0.000000 41 H 8.202375 8.801075 10.081910 7.314851 5.415110 42 H 11.087600 12.242198 13.914324 11.557591 9.474945 43 H 9.723910 11.167477 13.133761 11.531370 9.222993 44 H 6.023375 7.103501 9.054783 8.290112 6.096437 45 H 4.826327 5.526190 7.338649 6.660471 4.587225 46 H 5.802894 6.868013 8.444686 6.372258 4.036950 47 H 5.371055 6.958137 8.858603 7.544372 5.157894 48 H 6.700402 8.105628 9.917235 8.081470 5.697095 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562540 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762066 4.404353 47 H 4.891465 6.869914 5.981672 4.903240 4.822848 48 H 3.550730 5.128710 4.541500 4.411773 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507860542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000028 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000043 0.000000615 0.000000305 2 9 0.000000334 0.000001086 0.000000697 3 9 -0.000000371 0.000000437 -0.000000110 4 8 -0.000000084 -0.000000053 -0.000000324 5 7 0.000000503 0.000000012 0.000000240 6 7 0.000000940 -0.000000649 0.000000423 7 7 0.000000829 -0.000000551 0.000000404 8 7 -0.000000268 0.000000010 -0.000000133 9 7 -0.000000505 -0.000002073 -0.000001214 10 6 0.000000872 -0.000000784 0.000000272 11 6 0.000000985 -0.000000001 0.000000607 12 6 0.000000525 -0.000000042 0.000000298 13 6 0.000000137 0.000000535 0.000000154 14 6 -0.000000165 0.000000517 0.000000154 15 6 -0.000000557 0.000000869 -0.000000012 16 6 -0.000000059 0.000000489 0.000000023 17 6 -0.000000033 0.000000288 -0.000000034 18 6 -0.000000143 -0.000000169 0.000000108 19 6 -0.000000236 -0.000001838 -0.000000858 20 6 -0.000000217 -0.000000508 -0.000000313 21 6 -0.000000054 -0.000000658 -0.000000517 22 6 -0.000000071 -0.000001123 -0.000000599 23 6 -0.000000480 -0.000001278 -0.000000750 24 6 -0.000000525 -0.000001133 -0.000000875 25 6 -0.000000453 -0.000000786 -0.000000513 26 6 0.000000007 0.000000555 0.000000256 27 6 -0.000000129 0.000000385 -0.000000007 28 6 -0.000000300 0.000000598 0.000000210 29 6 0.000000002 0.000000980 0.000000309 30 6 0.000000150 0.000001125 0.000000524 31 6 0.000000080 0.000000945 0.000000523 32 1 0.000000962 -0.000001096 0.000000179 33 1 0.000000906 0.000000223 0.000000727 34 1 -0.000000223 -0.000000185 0.000000029 35 1 -0.000000050 0.000000974 0.000000341 36 1 0.000000040 0.000000168 0.000000097 37 1 0.000000084 -0.000000499 -0.000000155 38 1 -0.000000007 -0.000001241 -0.000000522 39 1 -0.000000608 -0.000001372 -0.000000935 40 1 -0.000000515 -0.000000630 -0.000000620 41 1 -0.000000314 0.000000127 -0.000000160 42 1 -0.000000094 0.000001115 0.000000413 43 1 0.000000217 0.000001432 0.000000751 44 1 0.000000601 0.000000500 0.000000528 45 1 0.000000486 0.000000062 0.000000427 46 1 -0.000000756 0.000000568 -0.000000277 47 1 -0.000000765 0.000001022 -0.000000071 48 1 -0.000000631 0.000001030 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000051 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 22 118 DE= -3.14D-11 DEPred=-1.66D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00188 0.00310 0.00319 0.00436 0.00517 Eigenvalues --- 0.00814 0.00970 0.01176 0.01487 0.01643 Eigenvalues --- 0.01810 0.01925 0.02053 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02299 0.02365 0.02418 Eigenvalues --- 0.02497 0.02550 0.03286 0.04700 0.04716 Eigenvalues --- 0.04949 0.05163 0.05518 0.05585 0.05598 Eigenvalues --- 0.05912 0.06119 0.06751 0.06960 0.07444 Eigenvalues --- 0.07872 0.08508 0.08648 0.09867 0.12833 Eigenvalues --- 0.15347 0.15600 0.15765 0.15941 0.15976 Eigenvalues --- 0.15997 0.16002 0.16003 0.16009 0.16026 Eigenvalues --- 0.16051 0.16138 0.16372 0.16804 0.18669 Eigenvalues --- 0.19011 0.19339 0.21050 0.22056 0.22169 Eigenvalues --- 0.22501 0.23105 0.23264 0.23474 0.23926 Eigenvalues --- 0.24136 0.24546 0.24766 0.25012 0.25074 Eigenvalues --- 0.25106 0.25359 0.25802 0.26445 0.26877 Eigenvalues --- 0.27938 0.29585 0.30236 0.31552 0.31851 Eigenvalues --- 0.33203 0.34159 0.34445 0.34509 0.34593 Eigenvalues --- 0.34708 0.34761 0.34837 0.35356 0.35421 Eigenvalues --- 0.35434 0.35489 0.35498 0.35533 0.35660 Eigenvalues --- 0.35879 0.35989 0.36158 0.37107 0.37630 Eigenvalues --- 0.40417 0.40486 0.41553 0.42464 0.42721 Eigenvalues --- 0.43016 0.44497 0.45511 0.45982 0.46779 Eigenvalues --- 0.46980 0.47095 0.47705 0.48038 0.48111 Eigenvalues --- 0.48513 0.49239 0.49597 0.51136 0.52091 Eigenvalues --- 0.53118 0.54427 0.54806 0.56899 0.59889 Eigenvalues --- 0.66799 0.68021 1.27432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.40736271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88032655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 -0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 -0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 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D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.596953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993769 10.815513 2.800093 3 9 0 2.388010 9.358652 -0.035173 4 8 0 1.080973 8.426201 4.480684 5 7 0 1.111585 11.204816 5.090107 6 7 0 2.123541 10.932248 5.938788 7 7 0 2.689365 12.625416 4.551740 8 7 0 -0.489881 7.380824 6.490545 9 7 0 3.765739 4.211889 11.969810 10 6 0 3.042727 11.808922 5.576653 11 6 0 1.465893 12.211281 4.272131 12 6 0 -0.110283 10.434041 5.116553 13 6 0 -0.055151 9.193705 4.184745 14 6 0 -1.353011 8.343193 4.379385 15 6 0 -1.366635 7.119360 3.456407 16 6 0 -1.476254 7.894441 5.808791 17 6 0 -2.183981 7.277411 8.050792 18 6 0 -0.864778 7.031654 7.769283 19 6 0 2.980457 4.691922 11.259666 20 6 0 0.122770 6.436820 8.679323 21 6 0 -0.115454 6.359794 10.059217 22 6 0 0.815428 5.786067 10.908557 23 6 0 2.015121 5.281609 10.386991 24 6 0 2.268601 5.359676 9.011270 25 6 0 1.327915 5.932771 8.170686 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185955 9.288722 1.978979 28 6 0 1.300803 9.718921 0.666418 29 6 0 0.337348 10.504867 0.054685 30 6 0 -0.781143 10.868673 0.796918 31 6 0 -0.894114 10.438532 2.108586 32 1 0 4.000728 11.864049 6.076386 33 1 0 0.809903 12.608177 3.509858 34 1 0 0.896690 7.978654 5.329823 35 1 0 -2.211441 8.977885 4.142843 36 1 0 -2.733966 7.070131 8.957617 37 1 0 -1.029337 6.766366 10.479666 38 1 0 0.623677 5.733469 11.974791 39 1 0 3.196912 4.969009 8.608385 40 1 0 1.518707 5.986853 7.104742 41 1 0 1.958576 8.674416 2.424218 42 1 0 0.461077 10.822335 -0.974529 43 1 0 -1.567674 11.481686 0.370864 44 1 0 -0.941766 11.084260 4.839889 45 1 0 -0.250784 10.109816 6.149149 46 1 0 -0.486051 6.498849 3.638394 47 1 0 -2.261367 6.517979 3.635953 48 1 0 -1.366065 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710088 5.418594 0.000000 4 O 4.634097 4.241135 4.792783 0.000000 5 N 5.441706 3.878007 5.595184 2.844826 0.000000 6 N 5.932557 5.178539 6.183394 3.081118 1.348557 7 N 7.627049 5.317496 5.639356 4.497264 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134190 9.003078 10.162474 10 C 7.212737 5.836304 6.158334 4.061087 2.081102 11 C 6.590340 4.010526 5.247920 3.810313 1.344467 12 C 4.083892 3.009821 5.825652 2.419679 1.444906 13 C 4.031210 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437505 3.842947 15 C 3.712526 3.805994 5.594901 2.957661 5.049901 16 C 1.734544 4.225250 7.157399 2.930195 4.262862 17 C 1.713002 6.334365 9.519322 4.972455 5.920381 18 C 2.540604 6.347050 8.769554 4.067627 5.338470 19 C 8.183046 11.567439 12.235307 7.969158 9.163729 20 C 3.979620 7.630074 9.466301 4.743876 6.049298 21 C 4.695144 8.722177 10.823918 6.068073 7.047830 22 C 6.069151 9.946562 11.619019 6.954019 7.956438 23 C 6.759136 10.210597 11.197447 6.756149 7.997358 24 C 6.292586 9.301218 9.891623 5.598236 7.133012 25 C 4.977817 7.982356 8.955254 4.460302 6.109928 26 C 5.261051 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654595 28 C 7.588264 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142455 30 C 6.922924 2.342220 3.607779 4.796172 4.703921 31 C 5.602605 1.352604 4.066224 3.684738 3.674164 32 H 8.000491 6.911404 6.799193 4.784353 3.123217 33 H 6.770907 3.402644 5.061332 4.301733 2.134859 34 H 4.095728 4.775149 5.736864 0.977392 3.242185 35 H 2.843760 2.286314 6.225412 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036192 6.844085 37 H 4.418990 8.735076 11.356058 6.572385 7.302789 38 H 6.765740 10.809869 12.668625 7.976313 8.807529 39 H 7.118185 9.739663 9.728021 5.785093 7.457356 40 H 4.922084 7.360940 7.943746 3.609392 5.608176 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146270 2.310780 6.150721 3.359431 2.072050 45 H 3.494616 3.840857 6.765599 2.718807 2.043684 46 H 4.204256 4.648607 5.471179 2.622918 5.177454 47 H 3.462103 4.386236 6.569878 3.940319 5.954645 48 H 4.608887 3.467647 4.877595 3.358655 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177869 11.268265 7.627241 0.000000 10 C 1.320834 1.357194 5.737819 9.955406 0.000000 11 C 2.201402 1.321580 5.663897 11.337276 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293311 4.409501 2.965171 10.001247 4.286446 14 C 4.606664 5.891345 2.475509 10.044095 5.724268 15 C 5.734253 6.925861 3.169078 10.357253 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031014 8.037041 2.305437 7.755985 7.346729 18 C 5.243604 7.367135 1.377548 6.858367 6.549695 19 C 8.245466 10.393331 6.482126 1.162500 9.107810 20 C 5.632272 7.869122 2.461145 5.389698 6.856544 21 C 6.549685 8.800985 3.730700 4.829858 7.730490 22 C 7.272754 9.523522 4.875030 3.508366 8.346547 23 C 7.192217 9.404055 5.085669 2.591194 8.173196 24 C 6.365120 8.535539 4.248331 3.508818 7.347696 25 C 5.532555 7.729283 2.867772 4.830918 6.648213 26 C 4.016757 4.363156 4.421263 11.334532 4.646424 27 C 4.388659 4.473575 5.177135 11.499836 4.768886 28 C 5.472380 5.046934 6.526385 12.812884 5.613627 29 C 6.164074 5.500202 7.201683 13.904159 6.285839 30 C 5.905933 5.406409 6.683360 13.777533 6.192892 31 C 4.901065 4.857240 5.358596 12.559023 5.422562 32 H 2.100242 2.150325 6.358962 9.661430 1.081913 33 H 3.230183 2.148998 6.156229 12.280286 3.145784 34 H 3.255721 5.040982 1.904535 8.155330 4.397426 35 H 5.083013 6.122874 3.320554 10.940879 6.138148 36 H 6.901061 8.926671 3.349461 7.712913 8.201051 37 H 6.922050 9.126748 4.072058 5.633705 8.127030 38 H 8.106185 10.337683 5.833588 3.491101 9.148722 39 H 6.621110 8.679548 4.888205 3.492273 7.483287 40 H 5.116855 7.208244 2.520877 5.645223 6.209201 41 H 4.180577 4.546516 4.919689 10.691039 4.575845 42 H 7.111245 6.225433 8.275001 14.905526 7.110292 43 H 6.702889 6.075379 7.445078 14.691181 6.961546 44 H 3.259875 3.955162 4.079743 10.964755 4.116326 45 H 2.521520 4.186220 2.760637 9.208588 3.749924 46 H 5.635318 6.960768 2.985407 9.629143 6.663782 47 H 6.634473 7.915125 3.468624 10.540267 7.739108 48 H 6.076569 6.932348 4.175692 11.318298 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811487 3.912241 4.669198 18 C 6.670129 4.379780 4.263668 3.667413 4.342862 19 C 10.375948 8.958931 8.918266 8.913416 9.256377 20 C 7.387268 5.359611 5.275728 4.929671 5.473851 21 C 8.380389 6.405423 6.522585 6.142143 6.763099 22 C 9.260056 7.483844 7.588119 7.339695 7.878681 23 C 9.258159 7.670881 7.619604 7.537170 7.927584 24 C 8.369484 6.824741 6.587484 6.593315 6.867891 25 C 7.391715 5.626507 5.332381 5.231774 5.558149 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725354 3.582787 2.532741 3.619713 3.661235 28 C 4.386374 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350732 4.392971 3.848370 4.420310 4.633899 31 C 3.659671 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586421 4.860490 5.904853 34 H 4.399754 2.662406 1.921862 2.469286 3.061162 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668803 37 H 8.625935 6.561972 6.816673 6.309087 7.040209 38 H 10.099621 8.346826 8.550956 8.270922 8.856913 39 H 8.616846 7.279905 6.927666 7.069043 7.210607 40 H 6.838858 5.136535 4.613817 4.607241 4.787287 41 H 4.020812 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130131 5.434799 6.172637 6.056876 43 H 4.995470 5.073767 4.697688 5.095533 5.347043 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069892 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280310 6.755403 27 C 4.868145 7.229713 6.544271 10.511040 7.359234 28 C 6.122481 8.522538 7.896950 11.845204 8.738798 29 C 6.573675 8.983946 8.545369 12.896819 9.538314 30 C 5.869250 8.214852 7.958867 12.718921 9.087942 31 C 4.528002 6.853193 6.606903 11.479464 7.760306 32 H 6.769544 7.948972 7.063362 8.907679 7.160213 33 H 5.721093 7.615805 7.214212 11.288840 8.079676 34 H 2.422264 4.169646 3.154448 7.092794 3.767672 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033665 2.685931 4.590964 2.151840 41 H 4.884849 7.125359 6.264161 9.745237 6.892268 42 H 7.638013 10.050832 9.621922 13.914193 10.608678 43 H 6.515192 8.777075 8.662184 13.614418 9.866041 44 H 3.376298 5.132747 5.001088 9.872150 6.121535 45 H 2.554507 3.921226 3.532265 8.118612 4.475737 46 H 2.763838 4.791490 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393033 9.430387 5.579093 48 H 3.434349 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029665 9.069750 9.021351 7.911982 6.702075 27 C 8.692672 9.599128 9.350889 8.127893 7.044132 28 C 10.075425 10.982001 10.709319 9.464470 8.405338 29 C 10.838696 11.844922 11.698456 10.508241 9.367750 30 C 10.322950 11.429224 11.445691 10.350147 9.120510 31 C 8.969669 10.099875 10.177892 9.134801 7.873268 32 H 7.943722 8.392728 8.114953 7.343070 6.834477 33 H 9.099048 10.063894 10.120578 9.215970 8.157984 34 H 5.100227 5.994691 5.839511 4.721677 3.527335 35 H 6.800812 8.069977 8.397360 7.540808 6.166302 36 H 2.928260 4.248904 5.272167 5.287174 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243318 9.035118 8.655639 7.380574 6.398144 42 H 11.915965 12.911131 12.735730 11.524928 10.406450 43 H 11.054723 12.213199 12.312601 11.262887 10.000605 44 H 7.088353 8.245442 8.554780 7.776743 6.540909 45 H 5.419373 6.517943 6.812136 6.091212 4.901694 46 H 6.433013 7.420052 7.299390 6.144397 4.914528 47 H 6.774089 7.930519 8.086622 7.124345 5.812849 48 H 7.825883 8.928165 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598571 6.415521 7.178343 7.192346 33 H 3.149599 3.674750 4.083372 4.072523 3.594071 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997051 5.053814 4.100736 36 H 7.294785 8.305980 9.593718 10.024598 9.210832 37 H 8.335290 9.139556 10.509375 11.159052 10.518846 38 H 10.049176 10.624135 12.009231 12.842786 12.380980 39 H 8.133350 8.164123 9.446255 10.582467 10.566455 40 H 5.880841 6.106268 7.444986 8.456439 8.301211 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051899 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651391 4.732267 5.437751 5.220768 47 H 4.003936 4.722987 5.635000 5.956011 5.401825 48 H 2.662817 3.187496 3.923648 4.231868 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460264 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028788 4.975167 0.000000 35 H 2.829672 7.117554 4.765313 3.473883 0.000000 36 H 7.851140 8.754384 8.538561 5.212289 5.205248 37 H 9.142104 8.406949 9.278350 5.630284 6.814948 38 H 11.035548 9.153124 10.906484 7.019330 8.938878 39 H 9.428657 7.389094 9.489451 5.009786 8.078517 40 H 7.113419 6.462149 7.567531 2.739437 5.624333 41 H 3.368912 5.261413 4.239403 3.170840 4.520487 42 H 3.389608 7.957995 4.839487 6.929728 6.060680 43 H 2.135774 7.981621 4.095746 6.552525 4.572885 44 H 2.807001 5.154148 2.675752 3.642079 2.556318 45 H 4.104642 4.599780 3.785858 2.555356 3.025014 46 H 4.245931 7.406778 6.246592 2.638697 3.062198 47 H 4.424135 8.587782 6.821957 3.869894 2.512084 48 H 3.062223 7.870172 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305356 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301745 4.959169 4.305651 0.000000 40 H 4.763598 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801052 10.081893 7.314878 5.415144 42 H 11.087599 12.242173 13.914305 11.557615 9.474971 43 H 9.723907 11.167449 13.133740 11.531392 9.223017 44 H 6.023362 7.103447 9.054745 8.290145 6.096478 45 H 4.826320 5.526136 7.338610 6.660506 4.587273 46 H 5.802897 6.868022 8.444692 6.372240 4.036924 47 H 5.371063 6.958160 8.858620 7.544349 5.157862 48 H 6.700407 8.105633 9.917238 8.081458 5.697080 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986988 4.530110 0.000000 45 H 4.562539 7.194527 6.083158 1.772332 0.000000 46 H 3.490490 6.392859 6.056015 4.762065 4.404353 47 H 4.891466 6.869914 5.981672 4.903236 4.822851 48 H 3.550727 5.128711 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9506541853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000026 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3502. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2650 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2739 2594. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000000601 0.000000364 2 9 0.000000370 0.000001071 0.000000689 3 9 -0.000000381 0.000000427 -0.000000086 4 8 -0.000000042 -0.000000082 -0.000000192 5 7 0.000000517 -0.000000256 0.000000584 6 7 0.000000757 -0.000000560 0.000000213 7 7 0.000001110 -0.000000545 0.000000557 8 7 -0.000000074 0.000000036 -0.000000192 9 7 -0.000000482 -0.000002083 -0.000001202 10 6 0.000000869 -0.000000630 0.000000190 11 6 0.000000912 -0.000000107 0.000000497 12 6 0.000000572 0.000000195 0.000000289 13 6 0.000000072 0.000000369 0.000000256 14 6 -0.000000117 0.000000571 0.000000154 15 6 -0.000000686 0.000000858 -0.000000031 16 6 -0.000000382 0.000000446 0.000000111 17 6 -0.000000135 0.000000303 -0.000000009 18 6 -0.000000182 -0.000000115 -0.000000071 19 6 -0.000000379 -0.000001746 -0.000000953 20 6 -0.000000161 -0.000000502 -0.000000441 21 6 -0.000000097 -0.000000737 -0.000000290 22 6 -0.000000166 -0.000001089 -0.000000562 23 6 -0.000000264 -0.000001391 -0.000000742 24 6 -0.000000498 -0.000001137 -0.000000783 25 6 -0.000000370 -0.000000715 -0.000000595 26 6 -0.000000015 0.000000570 0.000000174 27 6 -0.000000133 0.000000355 0.000000042 28 6 -0.000000264 0.000000652 0.000000046 29 6 -0.000000005 0.000000953 0.000000347 30 6 0.000000123 0.000001113 0.000000626 31 6 0.000000028 0.000000992 0.000000414 32 1 0.000000948 -0.000001112 0.000000193 33 1 0.000000876 0.000000267 0.000000648 34 1 -0.000000192 -0.000000125 -0.000000040 35 1 -0.000000004 0.000001012 0.000000352 36 1 -0.000000030 0.000000205 0.000000063 37 1 0.000000087 -0.000000560 -0.000000149 38 1 -0.000000043 -0.000001255 -0.000000525 39 1 -0.000000601 -0.000001341 -0.000000966 40 1 -0.000000480 -0.000000646 -0.000000569 41 1 -0.000000322 0.000000118 -0.000000122 42 1 -0.000000093 0.000001120 0.000000406 43 1 0.000000231 0.000001430 0.000000742 44 1 0.000000588 0.000000465 0.000000611 45 1 0.000000483 0.000000025 0.000000334 46 1 -0.000000717 0.000000561 -0.000000264 47 1 -0.000000724 0.000001024 -0.000000085 48 1 -0.000000633 0.000000995 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000617 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 0.000000034 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 22 119 DE= 3.50D-11 DEPred=-1.60D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00310 0.00324 0.00438 0.00568 Eigenvalues --- 0.00806 0.00966 0.01163 0.01491 0.01644 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02084 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02271 0.02300 0.02366 0.02418 Eigenvalues --- 0.02497 0.02549 0.03280 0.04700 0.04709 Eigenvalues --- 0.04909 0.05179 0.05518 0.05585 0.05596 Eigenvalues --- 0.05893 0.06117 0.06750 0.06977 0.07454 Eigenvalues --- 0.07859 0.08507 0.08643 0.09842 0.12842 Eigenvalues --- 0.15421 0.15576 0.15783 0.15948 0.15980 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16027 Eigenvalues --- 0.16053 0.16142 0.16394 0.16838 0.18731 Eigenvalues --- 0.19032 0.19341 0.21123 0.22055 0.22128 Eigenvalues --- 0.22489 0.23108 0.23258 0.23479 0.23926 Eigenvalues --- 0.24139 0.24548 0.24770 0.25014 0.25070 Eigenvalues --- 0.25110 0.25371 0.25806 0.26470 0.26892 Eigenvalues --- 0.27942 0.29592 0.30234 0.31576 0.31869 Eigenvalues --- 0.33180 0.34229 0.34439 0.34511 0.34607 Eigenvalues --- 0.34692 0.34760 0.34837 0.35358 0.35421 Eigenvalues --- 0.35435 0.35489 0.35498 0.35539 0.35650 Eigenvalues --- 0.35881 0.35991 0.36157 0.37078 0.37657 Eigenvalues --- 0.40428 0.40517 0.41543 0.42462 0.42689 Eigenvalues --- 0.43024 0.44478 0.45516 0.45989 0.46779 Eigenvalues --- 0.46981 0.47117 0.47710 0.48031 0.48134 Eigenvalues --- 0.48550 0.49186 0.49507 0.51221 0.52088 Eigenvalues --- 0.53077 0.54420 0.54739 0.56887 0.59895 Eigenvalues --- 0.66808 0.68019 1.27426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.52704611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87096314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -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 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.282709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695878 2 9 0 -1.993769 10.815515 2.800094 3 9 0 2.388005 9.358647 -0.035177 4 8 0 1.080970 8.426199 4.480682 5 7 0 1.111589 11.204811 5.090109 6 7 0 2.123540 10.932242 5.938796 7 7 0 2.689380 12.625400 4.551742 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765746 4.211902 11.969810 10 6 0 3.042733 11.808909 5.576661 11 6 0 1.465907 12.211270 4.272129 12 6 0 -0.110282 10.434042 5.116552 13 6 0 -0.055153 9.193705 4.184744 14 6 0 -1.353014 8.343196 4.379385 15 6 0 -1.366643 7.119364 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277408 8.050791 18 6 0 -0.864779 7.031655 7.769282 19 6 0 2.980462 4.691933 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115463 6.359776 10.059214 22 6 0 0.815420 5.786051 10.908554 23 6 0 2.015124 5.281617 10.386991 24 6 0 2.268612 5.359703 9.011272 25 6 0 1.327925 5.932794 8.170688 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185952 9.288720 1.978977 28 6 0 1.300799 9.718919 0.666416 29 6 0 0.337345 10.504865 0.054684 30 6 0 -0.781145 10.868673 0.796918 31 6 0 -0.894115 10.438533 2.108585 32 1 0 4.000732 11.864033 6.076398 33 1 0 0.809923 12.608166 3.509851 34 1 0 0.896687 7.978655 5.329823 35 1 0 -2.211442 8.977891 4.142845 36 1 0 -2.733969 7.070127 8.957615 37 1 0 -1.029355 6.766329 10.479661 38 1 0 0.623662 5.733438 11.974786 39 1 0 3.196932 4.969053 8.608390 40 1 0 1.518724 5.986890 7.104746 41 1 0 1.958572 8.674413 2.424216 42 1 0 0.461073 10.822334 -0.974530 43 1 0 -1.567676 11.481687 0.370864 44 1 0 -0.941761 11.084264 4.839886 45 1 0 -0.250786 10.109817 6.149148 46 1 0 -0.486058 6.498852 3.638391 47 1 0 -2.261374 6.517984 3.635955 48 1 0 -1.366076 7.427761 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917005 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441710 3.878012 5.595186 2.844824 0.000000 6 N 5.932557 5.178543 6.183404 3.081120 1.348558 7 N 7.627054 5.317504 5.639355 4.497257 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375932 9 N 9.342717 12.683194 13.134187 9.003075 10.162461 10 C 7.212738 5.836310 6.158342 4.061085 2.081102 11 C 6.590347 4.010534 5.247914 3.810306 1.344467 12 C 4.083898 3.009821 5.825651 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805991 5.594901 2.957662 5.049900 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334366 9.519322 4.972456 5.920383 18 C 2.540604 6.347051 8.769554 4.067627 5.338468 19 C 8.183046 11.567437 12.235305 7.969155 9.163717 20 C 3.979620 7.630074 9.466301 4.743875 6.049293 21 C 4.695144 8.722183 10.823923 6.068079 7.047839 22 C 6.069150 9.946566 11.619023 6.954023 7.956442 23 C 6.759137 10.210595 11.197446 6.756147 7.997347 24 C 6.292587 9.301211 9.891615 5.598227 7.132988 25 C 4.977818 7.982349 8.955247 4.460291 6.109904 26 C 5.261053 2.372395 3.624050 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588266 4.075449 1.343147 4.033370 4.670411 29 C 7.835694 3.614952 2.350978 4.946038 5.142459 30 C 6.922925 2.342220 3.607779 4.796172 4.703926 31 C 5.602607 1.352604 4.066225 3.684738 3.674169 32 H 8.000490 6.911411 6.799205 4.784352 3.123217 33 H 6.770917 3.402653 5.061318 4.301724 2.134859 34 H 4.095729 4.775149 5.736866 0.977393 3.242179 35 H 2.843762 2.286312 6.225412 3.355366 4.110842 36 H 2.447638 7.245060 10.599162 6.036193 6.844088 37 H 4.418989 8.735088 11.356068 6.572396 7.302810 38 H 6.765739 10.809876 12.668632 7.976320 8.807541 39 H 7.118186 9.739651 9.728008 5.785078 7.457321 40 H 4.922087 7.360928 7.943733 3.609372 5.608139 41 H 6.555177 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111408 43 H 7.364791 2.554701 4.507724 5.765582 5.433819 44 H 4.146281 2.310779 6.150718 3.359431 2.072050 45 H 3.494619 3.840854 6.765600 2.718809 2.043683 46 H 4.204253 4.648603 5.471176 2.622918 5.177452 47 H 3.462097 4.386234 6.569878 3.940319 5.954645 48 H 4.608884 3.467643 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443754 6.432124 0.000000 9 N 9.177851 11.268241 7.627241 0.000000 10 C 1.320834 1.357194 5.737810 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337259 2.085684 12 C 2.431923 3.599885 3.369581 10.035227 3.470370 13 C 3.293313 4.409499 2.965170 10.001244 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734254 6.925859 3.169080 10.357258 6.777161 16 C 4.712076 6.427648 1.304424 8.888074 5.983159 17 C 6.031011 8.037042 2.305437 7.755986 7.346726 18 C 5.243598 7.367130 1.377548 6.858367 6.549687 19 C 8.245449 10.393309 6.482126 1.162500 9.107786 20 C 5.632262 7.869112 2.461145 5.389699 6.856531 21 C 6.549689 8.800991 3.730702 4.829858 7.730494 22 C 7.272754 9.523522 4.875031 3.508366 8.346545 23 C 7.192201 9.404037 5.085669 2.591194 8.173176 24 C 6.365089 8.535504 4.248330 3.508818 7.347658 25 C 5.532524 7.729250 2.867770 4.830918 6.648178 26 C 4.016764 4.363157 4.421262 11.334530 4.646429 27 C 4.388668 4.473573 5.177135 11.499834 4.768891 28 C 5.472389 5.046935 6.526384 12.812881 5.613635 29 C 6.164083 5.500207 7.201682 13.904156 6.285848 30 C 5.905941 5.406417 6.683359 13.777530 6.192902 31 C 4.901072 4.857247 5.358595 12.559020 5.422569 32 H 2.100242 2.150325 6.358952 9.661400 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255717 5.040972 1.904534 8.155327 4.397418 35 H 5.083011 6.122874 3.320553 10.940878 6.138147 36 H 6.901058 8.926673 3.349461 7.712915 8.201049 37 H 6.922069 9.126770 4.072062 5.633705 8.127049 38 H 8.106194 10.337694 5.833590 3.491102 9.148730 39 H 6.621067 8.679496 4.888203 3.492274 7.483234 40 H 5.116810 7.208195 2.520874 5.645223 6.209150 41 H 4.180583 4.546509 4.919688 10.691036 4.575847 42 H 7.111255 6.225439 8.275000 14.905523 7.110303 43 H 6.702897 6.075389 7.445077 14.691178 6.961556 44 H 3.259875 3.955163 4.079744 10.964752 4.116326 45 H 2.521519 4.186221 2.760635 9.208585 3.749923 46 H 5.635318 6.960762 2.985411 9.629150 6.663780 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076573 6.932349 4.175694 11.318303 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541542 1.563871 0.000000 15 C 5.883557 3.914284 2.559955 1.532919 0.000000 16 C 5.445425 2.965577 2.518957 1.503253 2.479209 17 C 7.207148 4.782712 4.811489 3.912241 4.669196 18 C 6.670127 4.379782 4.263668 3.667413 4.342863 19 C 10.375933 8.958927 8.918263 8.913417 9.256381 20 C 7.387261 5.359610 5.275727 4.929672 5.473853 21 C 8.380398 6.405434 6.522590 6.142145 6.763098 22 C 9.260059 7.483852 7.588123 7.339696 7.878682 23 C 9.258146 7.670878 7.619602 7.537171 7.927588 24 C 8.369456 6.824728 6.587475 6.593314 6.867898 25 C 7.391688 5.626493 5.332372 5.231773 5.558156 26 C 3.299998 2.514538 1.523586 2.534764 2.994771 27 C 3.725349 3.582787 2.532741 3.619713 3.661235 28 C 4.386370 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092829 30 C 4.350736 4.392971 3.848370 4.420310 4.633897 31 C 3.659676 3.108420 2.562009 3.123709 3.613417 32 H 3.130702 4.457198 5.211450 6.628630 7.627906 33 H 1.081161 2.855710 3.586417 4.860489 5.904849 34 H 4.399745 2.662404 1.921861 2.469287 3.061166 35 H 4.898403 2.735572 2.167468 1.093475 2.153836 36 H 8.125521 5.740508 5.870769 4.948528 5.668801 37 H 8.625959 6.561994 6.816685 6.309091 7.040206 38 H 10.099634 8.346839 8.550964 8.270925 8.856912 39 H 8.616804 7.279884 6.927653 7.069040 7.210616 40 H 6.838816 5.136510 4.613801 4.607239 4.787298 41 H 4.020803 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056875 43 H 4.995477 5.073766 4.697688 5.095532 5.347041 44 H 2.718337 1.091187 2.188492 2.809740 4.220779 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220413 2.783238 2.168476 1.092512 47 H 6.834534 4.706897 3.511134 2.170071 1.092905 48 H 5.863170 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772218 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762428 2.485271 3.716504 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544271 10.511037 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214853 7.958867 12.718919 9.087941 31 C 4.528002 6.853194 6.606903 11.479461 7.760305 32 H 6.769539 7.948966 7.063352 8.907651 7.160198 33 H 5.721095 7.615812 7.214213 11.288827 8.079672 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825908 2.737477 2.728303 4.581502 2.162680 38 H 6.862878 5.066010 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779969 4.033669 2.685932 4.590964 2.151840 41 H 4.884849 7.125359 6.264160 9.745234 6.892267 42 H 7.638013 10.050833 9.621923 13.914190 10.608678 43 H 6.515192 8.777076 8.662184 13.614416 9.866040 44 H 3.376302 5.132755 5.001093 9.872148 6.121537 45 H 2.554506 3.921229 3.532267 8.118610 4.475737 46 H 2.763839 4.791489 4.182293 8.565369 5.077943 47 H 2.689287 4.480344 4.393032 9.430391 5.579093 48 H 3.434349 5.703660 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021350 7.911975 6.702067 27 C 8.692677 9.599132 9.350888 8.127885 7.044124 28 C 10.075430 10.982005 10.709317 9.464463 8.405330 29 C 10.838701 11.844926 11.698454 10.508234 9.367743 30 C 10.322956 11.429228 11.445690 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134794 7.873261 32 H 7.943723 8.392723 8.114928 7.343027 6.834438 33 H 9.099059 10.063900 10.120567 9.215944 8.157960 34 H 5.100231 5.994694 5.839508 4.721669 3.527326 35 H 6.800815 8.069979 8.397360 7.540807 6.166300 36 H 2.928258 4.248903 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243323 9.035122 8.655637 7.380565 6.398135 42 H 11.915970 12.911135 12.735728 11.524921 10.406443 43 H 11.054728 12.213203 12.312600 11.262879 10.000598 44 H 7.088367 8.245452 8.554780 7.776732 6.540899 45 H 5.419386 6.517952 6.812135 6.091200 4.901681 46 H 6.433013 7.420054 7.299395 6.144406 4.914537 47 H 6.774084 7.930516 8.086626 7.124354 5.812858 48 H 7.825883 8.928166 8.927565 7.816006 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615576 5.598579 6.415532 7.178355 7.192357 33 H 3.149593 3.674738 4.083361 4.072516 3.594070 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294786 8.305981 9.593718 10.024599 9.210833 37 H 8.335302 9.139567 10.509386 11.159063 10.518857 38 H 10.049184 10.624142 12.009238 12.842793 12.380987 39 H 8.133338 8.164110 9.446242 10.582455 10.566442 40 H 5.880826 6.106253 7.444973 8.456426 8.301198 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220764 47 H 4.003936 4.722988 5.635000 5.956011 5.401824 48 H 2.662818 3.187498 3.923650 4.231867 3.844199 31 32 33 34 35 31 C 0.000000 32 H 6.460272 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028780 4.975158 0.000000 35 H 2.829671 7.117552 4.765315 3.473883 0.000000 36 H 7.851142 8.754379 8.538570 5.212290 5.205248 37 H 9.142116 8.406967 9.278376 5.630294 6.814952 38 H 11.035555 9.153130 10.906498 7.019336 8.938881 39 H 9.428645 7.389035 9.489413 5.009774 8.078514 40 H 7.113406 6.462095 7.567494 2.739418 5.624330 41 H 3.368912 5.261419 4.239388 3.170841 4.520487 42 H 3.389608 7.958009 4.839480 6.929729 6.060680 43 H 2.135774 7.981633 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675756 3.642079 2.556318 45 H 4.104640 4.599780 3.785860 2.555355 3.025009 46 H 4.245927 7.406776 6.246584 2.638701 3.062198 47 H 4.424134 8.587780 6.821956 3.869897 2.512086 48 H 3.062220 7.870176 5.725859 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305348 0.000000 38 H 4.707838 2.456568 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763604 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801062 10.081900 7.314864 5.415128 42 H 11.087599 12.242183 13.914312 11.557603 9.474959 43 H 9.723908 11.167460 13.133747 11.531380 9.223005 44 H 6.023371 7.103471 9.054760 8.290127 6.096458 45 H 4.826324 5.526159 7.338625 6.660487 4.587250 46 H 5.802896 6.868019 8.444692 6.372252 4.036939 47 H 5.371058 6.958150 8.858614 7.544362 5.157879 48 H 6.700404 8.105631 9.917238 8.081466 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562540 7.194527 6.083156 1.772332 0.000000 46 H 3.490488 6.392855 6.056011 4.762064 4.404353 47 H 4.891467 6.869915 5.981671 4.903238 4.822848 48 H 3.550730 5.128710 4.541499 4.411771 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508574967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000015 0.000000673 0.000000264 2 9 0.000000330 0.000001107 0.000000661 3 9 -0.000000373 0.000000431 -0.000000087 4 8 -0.000000128 -0.000000012 -0.000000132 5 7 0.000000667 -0.000000062 0.000000350 6 7 0.000000755 -0.000000628 0.000000269 7 7 0.000000961 -0.000000485 0.000000496 8 7 -0.000000201 0.000000033 -0.000000121 9 7 -0.000000405 -0.000002127 -0.000001119 10 6 0.000000906 -0.000000742 0.000000273 11 6 0.000000878 -0.000000091 0.000000516 12 6 0.000000470 0.000000141 0.000000385 13 6 0.000000043 0.000000374 0.000000136 14 6 -0.000000191 0.000000625 0.000000157 15 6 -0.000000587 0.000000824 -0.000000064 16 6 -0.000000128 0.000000457 0.000000068 17 6 -0.000000041 0.000000234 0.000000026 18 6 -0.000000153 -0.000000113 -0.000000072 19 6 -0.000000549 -0.000001662 -0.000001131 20 6 -0.000000209 -0.000000519 -0.000000344 21 6 -0.000000064 -0.000000692 -0.000000341 22 6 -0.000000012 -0.000001151 -0.000000578 23 6 -0.000000301 -0.000001365 -0.000000710 24 6 -0.000000477 -0.000001185 -0.000000686 25 6 -0.000000386 -0.000000783 -0.000000566 26 6 0.000000010 0.000000557 0.000000238 27 6 -0.000000179 0.000000403 0.000000035 28 6 -0.000000229 0.000000597 0.000000146 29 6 -0.000000060 0.000000971 0.000000350 30 6 0.000000118 0.000001143 0.000000532 31 6 0.000000142 0.000000936 0.000000506 32 1 0.000000976 -0.000001108 0.000000197 33 1 0.000000890 0.000000216 0.000000705 34 1 -0.000000170 -0.000000151 -0.000000129 35 1 -0.000000023 0.000000915 0.000000369 36 1 0.000000006 0.000000198 0.000000088 37 1 0.000000081 -0.000000508 -0.000000166 38 1 -0.000000031 -0.000001226 -0.000000552 39 1 -0.000000641 -0.000001350 -0.000000964 40 1 -0.000000519 -0.000000626 -0.000000604 41 1 -0.000000298 0.000000107 -0.000000160 42 1 -0.000000095 0.000001123 0.000000398 43 1 0.000000233 0.000001431 0.000000742 44 1 0.000000632 0.000000454 0.000000598 45 1 0.000000511 0.000000045 0.000000368 46 1 -0.000000755 0.000000548 -0.000000275 47 1 -0.000000751 0.000001030 -0.000000073 48 1 -0.000000637 0.000001013 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000615 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 0.000000031 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 22 120 DE= 2.46D-11 DEPred=-4.28D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00190 0.00303 0.00322 0.00446 0.00503 Eigenvalues --- 0.00813 0.00971 0.01176 0.01488 0.01642 Eigenvalues --- 0.01810 0.01926 0.02054 0.02080 0.02086 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02221 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02299 0.02360 0.02418 Eigenvalues --- 0.02497 0.02552 0.03281 0.04700 0.04712 Eigenvalues --- 0.04919 0.05167 0.05517 0.05588 0.05598 Eigenvalues --- 0.06078 0.06131 0.06752 0.06982 0.07448 Eigenvalues --- 0.07949 0.08510 0.08648 0.09858 0.12844 Eigenvalues --- 0.15405 0.15593 0.15773 0.15945 0.15975 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16048 0.16140 0.16380 0.16841 0.18799 Eigenvalues --- 0.19013 0.19327 0.21008 0.22059 0.22182 Eigenvalues --- 0.22555 0.23108 0.23270 0.23528 0.23926 Eigenvalues --- 0.24143 0.24555 0.24773 0.25014 0.25081 Eigenvalues --- 0.25114 0.25369 0.25806 0.26490 0.26907 Eigenvalues --- 0.27942 0.29591 0.30230 0.31592 0.31863 Eigenvalues --- 0.33179 0.34242 0.34443 0.34510 0.34610 Eigenvalues --- 0.34711 0.34753 0.34836 0.35358 0.35422 Eigenvalues --- 0.35432 0.35487 0.35499 0.35536 0.35652 Eigenvalues --- 0.35891 0.35992 0.36156 0.37056 0.37667 Eigenvalues --- 0.40429 0.40539 0.41555 0.42466 0.42597 Eigenvalues --- 0.43020 0.44475 0.45512 0.46049 0.46793 Eigenvalues --- 0.46978 0.47147 0.47707 0.48038 0.48133 Eigenvalues --- 0.48547 0.49187 0.49565 0.51213 0.52101 Eigenvalues --- 0.53085 0.54422 0.54762 0.56892 0.59898 Eigenvalues --- 0.66834 0.68064 1.27386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.03177055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90251316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 -0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13295 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.421716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993770 10.815510 2.800091 3 9 0 2.388015 9.358657 -0.035170 4 8 0 1.080973 8.426201 4.480684 5 7 0 1.111581 11.204816 5.090108 6 7 0 2.123538 10.932248 5.938788 7 7 0 2.689359 12.625420 4.551744 8 7 0 -0.489881 7.380821 6.490543 9 7 0 3.765739 4.211886 11.969808 10 6 0 3.042723 11.808924 5.576655 11 6 0 1.465888 12.211283 4.272134 12 6 0 -0.110286 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119358 3.456405 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980457 4.691920 11.259664 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115447 6.359808 10.059219 22 6 0 0.815435 5.786079 10.908558 23 6 0 2.015121 5.281608 10.386989 24 6 0 2.268594 5.359661 9.011266 25 6 0 1.327909 5.932757 8.170682 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185957 9.288724 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781142 10.868672 0.796918 31 6 0 -0.894113 10.438532 2.108585 32 1 0 4.000723 11.864052 6.076388 33 1 0 0.809897 12.608180 3.509862 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211442 8.977881 4.142841 36 1 0 -2.733964 7.070135 8.957618 37 1 0 -1.029323 6.766391 10.479668 38 1 0 0.623689 5.733492 11.974793 39 1 0 3.196900 4.968983 8.608380 40 1 0 1.518695 5.986829 7.104737 41 1 0 1.958578 8.674419 2.424220 42 1 0 0.461081 10.822338 -0.974527 43 1 0 -1.567673 11.481684 0.370863 44 1 0 -0.941769 11.084258 4.839889 45 1 0 -0.250786 10.109814 6.149150 46 1 0 -0.486048 6.498847 3.638394 47 1 0 -2.261364 6.517976 3.635951 48 1 0 -1.366061 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241136 4.792783 0.000000 5 N 5.441702 3.878008 5.595182 2.844826 0.000000 6 N 5.932553 5.178539 6.183391 3.081117 1.348557 7 N 7.627044 5.317496 5.639356 4.497266 2.190282 8 N 2.553689 5.261008 7.401287 2.756798 4.375938 9 N 9.342716 12.683198 13.134187 9.003077 10.162475 10 C 7.212733 5.836304 6.158331 4.061088 2.081102 11 C 6.590335 4.010527 5.247920 3.810315 1.344467 12 C 4.083888 3.009822 5.825651 2.419679 1.444906 13 C 4.031208 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002848 5.874923 2.437505 3.842947 15 C 3.712529 3.805994 5.594902 2.957661 5.049901 16 C 1.734544 4.225251 7.157400 2.930195 4.262861 17 C 1.713002 6.334364 9.519322 4.972454 5.920376 18 C 2.540604 6.347050 8.769553 4.067626 5.338468 19 C 8.183045 11.567440 12.235305 7.969157 9.163729 20 C 3.979620 7.630074 9.466300 4.743875 6.049297 21 C 4.695145 8.722174 10.823913 6.068068 7.047819 22 C 6.069151 9.946559 11.619014 6.954014 7.956429 23 C 6.759136 10.210597 11.197445 6.756148 7.997358 24 C 6.292586 9.301222 9.891625 5.598240 7.133022 25 C 4.977817 7.982361 8.955257 4.460306 6.109938 26 C 5.261050 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648299 3.654594 28 C 7.588264 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703921 31 C 5.602604 1.352604 4.066224 3.684738 3.674164 32 H 8.000487 6.911405 6.799189 4.784353 3.123217 33 H 6.770902 3.402645 5.061335 4.301735 2.134859 34 H 4.095727 4.775150 5.736864 0.977393 3.242186 35 H 2.843760 2.286315 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844080 37 H 4.418991 8.735069 11.356050 6.572376 7.302770 38 H 6.765741 10.809864 12.668618 7.976306 8.807515 39 H 7.118184 9.739669 9.728026 5.785100 7.457373 40 H 4.922083 7.360948 7.943753 3.609403 5.608196 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364789 2.554701 4.507724 5.765582 5.433814 44 H 4.146266 2.310781 6.150720 3.359431 2.072049 45 H 3.494611 3.840858 6.765598 2.718807 2.043684 46 H 4.204258 4.648608 5.471181 2.622918 5.177454 47 H 3.462108 4.386236 6.569879 3.940319 5.954645 48 H 4.608890 3.467648 4.877596 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432133 0.000000 9 N 9.177870 11.268266 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955408 0.000000 11 C 2.201402 1.321580 5.663897 11.337277 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293310 4.409502 2.965171 10.001246 4.286446 14 C 4.606664 5.891346 2.475509 10.044094 5.724268 15 C 5.734252 6.925862 3.169077 10.357251 6.777161 16 C 4.712078 6.427649 1.304424 8.888073 5.983162 17 C 6.031010 8.037036 2.305437 7.755985 7.346724 18 C 5.243602 7.367133 1.377548 6.858367 6.549693 19 C 8.245467 10.393332 6.482125 1.162500 9.107811 20 C 5.632271 7.869121 2.461146 5.389698 6.856542 21 C 6.549672 8.800972 3.730699 4.829857 7.730477 22 C 7.272743 9.523511 4.875029 3.508365 8.346536 23 C 7.192217 9.404056 5.085669 2.591194 8.173196 24 C 6.365131 8.535552 4.248332 3.508817 7.347709 25 C 5.532567 7.729296 2.867773 4.830918 6.648226 26 C 4.016756 4.363156 4.421263 11.334531 4.646423 27 C 4.388657 4.473575 5.177135 11.499835 4.768884 28 C 5.472377 5.046934 6.526384 12.812882 5.613625 29 C 6.164071 5.500201 7.201683 13.904158 6.285837 30 C 5.905932 5.406409 6.683360 13.777532 6.192891 31 C 4.901064 4.857240 5.358596 12.559023 5.422561 32 H 2.100242 2.150325 6.358963 9.661431 1.081913 33 H 3.230183 2.148998 6.156229 12.280286 3.145784 34 H 3.255722 5.040984 1.904535 8.155329 4.397427 35 H 5.083013 6.122875 3.320554 10.940878 6.138149 36 H 6.901055 8.926665 3.349461 7.712912 8.201045 37 H 6.922029 9.126725 4.072056 5.633705 8.127007 38 H 8.106168 10.337666 5.833587 3.491101 9.148703 39 H 6.621130 8.679570 4.888206 3.492273 7.483310 40 H 5.116878 7.208268 2.520879 5.645223 6.209226 41 H 4.180573 4.546516 4.919688 10.691037 4.575843 42 H 7.111243 6.225432 8.275001 14.905524 7.110290 43 H 6.702888 6.075378 7.445079 14.691180 6.961545 44 H 3.259876 3.955161 4.079743 10.964755 4.116326 45 H 2.521520 4.186220 2.760637 9.208588 3.749924 46 H 5.635317 6.960770 2.985406 9.629140 6.663783 47 H 6.634472 7.915125 3.468624 10.540266 7.739109 48 H 6.076568 6.932349 4.175690 11.318295 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207139 4.782703 4.811486 3.912241 4.669200 18 C 6.670127 4.379778 4.263667 3.667412 4.342863 19 C 10.375949 8.958931 8.918265 8.913416 9.256375 20 C 7.387266 5.359609 5.275727 4.929671 5.473851 21 C 8.380378 6.405415 6.522579 6.142142 6.763100 22 C 9.260046 7.483837 7.588115 7.339693 7.878682 23 C 9.258159 7.670880 7.619604 7.537170 7.927583 24 C 8.369495 6.824748 6.587487 6.593316 6.867888 25 C 7.391726 5.626514 5.332385 5.231775 5.558146 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725355 3.582786 2.532741 3.619714 3.661236 28 C 4.386374 4.722950 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350732 4.392972 3.848370 4.420311 4.633900 31 C 3.659672 3.108420 2.562009 3.123710 3.613421 32 H 3.130702 4.457198 5.211449 6.628632 7.627905 33 H 1.081161 2.855710 3.586422 4.860491 5.904855 34 H 4.399756 2.662407 1.921862 2.469286 3.061161 35 H 4.898403 2.735575 2.167469 1.093475 2.153835 36 H 8.125510 5.740498 5.870766 4.948528 5.668806 37 H 8.625915 6.561957 6.816665 6.309085 7.040212 38 H 10.099606 8.346815 8.550950 8.270920 8.856915 39 H 8.616864 7.279917 6.927673 7.069044 7.210602 40 H 6.838879 5.136550 4.613827 4.607243 4.787281 41 H 4.020813 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172638 6.056877 43 H 4.995470 5.073767 4.697688 5.095533 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175981 46 H 6.069893 4.220414 2.783240 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025658 2.501336 3.715849 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280310 6.755403 27 C 4.868145 7.229712 6.544270 10.511038 7.359233 28 C 6.122481 8.522538 7.896950 11.845202 8.738797 29 C 6.573676 8.983946 8.545368 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718921 9.087941 31 C 4.528002 6.853192 6.606902 11.479463 7.760305 32 H 6.769543 7.948967 7.063360 8.907680 7.160212 33 H 5.721093 7.615800 7.214210 11.288841 8.079675 34 H 2.422264 4.169644 3.154446 7.092793 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674067 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050832 9.621922 13.914191 10.608678 43 H 6.515192 8.777074 8.662184 13.614418 9.866041 44 H 3.376297 5.132742 5.001086 9.872150 6.121534 45 H 2.554506 3.921221 3.532263 8.118612 4.475735 46 H 2.763838 4.791492 4.182291 8.565360 5.077939 47 H 2.689290 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069746 9.021351 7.911986 6.702079 27 C 8.692667 9.599123 9.350888 8.127896 7.044136 28 C 10.075420 10.981996 10.709318 9.464473 8.405341 29 C 10.838691 11.844918 11.698455 10.508244 9.367754 30 C 10.322946 11.429220 11.445691 10.350150 9.120513 31 C 8.969664 10.099871 10.177892 9.134804 7.873272 32 H 7.943708 8.392716 8.114954 7.343084 6.834491 33 H 9.099038 10.063885 10.120578 9.215979 8.157994 34 H 5.100222 5.994687 5.839510 4.721681 3.527340 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928262 4.248906 5.272166 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243313 9.035113 8.655637 7.380577 6.398147 42 H 11.915960 12.911126 12.735729 11.524930 10.406453 43 H 11.054719 12.213195 12.312601 11.262890 10.000609 44 H 7.088345 8.245435 8.554780 7.776749 6.540916 45 H 5.419364 6.517935 6.812136 6.091219 4.901702 46 H 6.433014 7.420053 7.299387 6.144392 4.914523 47 H 6.774094 7.930522 8.086622 7.124341 5.812844 48 H 7.825883 8.928165 8.927559 7.815996 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598569 6.415518 7.178340 7.192344 33 H 3.149601 3.674752 4.083375 4.072525 3.594072 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335282 9.139547 10.509367 11.159044 10.518838 38 H 10.049170 10.624128 12.009224 12.842779 12.380974 39 H 8.133357 8.164129 9.446261 10.582473 10.566461 40 H 5.880849 6.106276 7.444994 8.456446 8.301218 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986984 4.051900 45 H 3.459987 4.486506 5.711441 6.135508 5.431715 46 H 3.321367 3.651393 4.732269 5.437753 5.220770 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187497 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028789 4.975169 0.000000 35 H 2.829673 7.117554 4.765314 3.473883 0.000000 36 H 7.851139 8.754378 8.538555 5.212288 5.205248 37 H 9.142097 8.406926 9.278331 5.630277 6.814945 38 H 11.035542 9.153104 10.906469 7.019324 8.938876 39 H 9.428663 7.389120 9.489468 5.009793 8.078519 40 H 7.113426 6.462176 7.567550 2.739448 5.624335 41 H 3.368912 5.261411 4.239406 3.170840 4.520488 42 H 3.389608 7.957992 4.839489 6.929728 6.060681 43 H 2.135774 7.981620 4.095747 6.552526 4.572886 44 H 2.807001 5.154147 2.675751 3.642080 2.556319 45 H 4.104642 4.599780 3.785858 2.555356 3.025015 46 H 4.245933 7.406777 6.246594 2.638696 3.062198 47 H 4.424135 8.587782 6.821959 3.869894 2.512083 48 H 3.062224 7.870171 5.725865 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801044 10.081886 7.314884 5.415153 42 H 11.087599 12.242165 13.914298 11.557620 9.474978 43 H 9.723906 11.167442 13.133734 11.531397 9.223024 44 H 6.023357 7.103432 9.054734 8.290156 6.096491 45 H 4.826314 5.526119 7.338598 6.660518 4.587289 46 H 5.802899 6.868024 8.444693 6.372233 4.036916 47 H 5.371068 6.958168 8.858625 7.544341 5.157852 48 H 6.700409 8.105635 9.917238 8.081453 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478258 5.986988 4.530110 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392861 6.056017 4.762065 4.404353 47 H 4.891467 6.869916 5.981672 4.903236 4.822851 48 H 3.550727 5.128712 4.541504 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507262059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3089 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2352 1315. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 0.000000613 0.000000335 2 9 0.000000382 0.000001070 0.000000715 3 9 -0.000000396 0.000000427 -0.000000076 4 8 -0.000000085 -0.000000099 -0.000000123 5 7 0.000000620 -0.000000180 0.000000499 6 7 0.000000748 -0.000000584 0.000000281 7 7 0.000000951 -0.000000536 0.000000404 8 7 0.000000023 -0.000000059 -0.000000022 9 7 -0.000000455 -0.000002108 -0.000001177 10 6 0.000000887 -0.000000708 0.000000279 11 6 0.000000876 -0.000000049 0.000000502 12 6 0.000000577 0.000000196 0.000000262 13 6 0.000000108 0.000000291 0.000000299 14 6 -0.000000048 0.000000599 0.000000142 15 6 -0.000000714 0.000000870 -0.000000037 16 6 -0.000000589 0.000000496 0.000000043 17 6 -0.000000039 0.000000264 -0.000000028 18 6 -0.000000135 -0.000000122 -0.000000020 19 6 -0.000000308 -0.000001775 -0.000000892 20 6 -0.000000204 -0.000000466 -0.000000497 21 6 -0.000000063 -0.000000747 -0.000000340 22 6 -0.000000293 -0.000001025 -0.000000543 23 6 -0.000000275 -0.000001385 -0.000000774 24 6 -0.000000509 -0.000001120 -0.000000892 25 6 -0.000000426 -0.000000697 -0.000000556 26 6 -0.000000000 0.000000570 0.000000132 27 6 -0.000000144 0.000000354 0.000000045 28 6 -0.000000254 0.000000653 0.000000020 29 6 0.000000022 0.000000947 0.000000342 30 6 0.000000111 0.000001114 0.000000647 31 6 0.000000009 0.000000971 0.000000414 32 1 0.000000980 -0.000001113 0.000000207 33 1 0.000000944 0.000000243 0.000000710 34 1 -0.000000192 -0.000000073 -0.000000124 35 1 0.000000003 0.000001040 0.000000340 36 1 -0.000000053 0.000000207 0.000000066 37 1 0.000000090 -0.000000567 -0.000000144 38 1 -0.000000041 -0.000001260 -0.000000515 39 1 -0.000000586 -0.000001345 -0.000000967 40 1 -0.000000463 -0.000000652 -0.000000564 41 1 -0.000000338 0.000000129 -0.000000119 42 1 -0.000000092 0.000001122 0.000000402 43 1 0.000000228 0.000001432 0.000000741 44 1 0.000000569 0.000000469 0.000000617 45 1 0.000000466 0.000000016 0.000000338 46 1 -0.000000704 0.000000560 -0.000000257 47 1 -0.000000718 0.000001025 -0.000000079 48 1 -0.000000631 0.000000988 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000043 Search for a local minimum. Step number 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 22 121 DE= -5.14D-11 DEPred=-8.42D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.32130912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54226 -0.00000 0.00000 -0.00001 -0.00001 1.54225 D18 -0.60328 -0.00000 0.00000 -0.00001 -0.00001 -0.60329 D19 -2.64332 -0.00000 0.00000 -0.00001 -0.00001 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 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0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.890412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976948 6.695877 2 9 0 -1.993769 10.815513 2.800094 3 9 0 2.388007 9.358651 -0.035176 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111588 11.204811 5.090109 6 7 0 2.123541 10.932241 5.938793 7 7 0 2.689375 12.625404 4.551743 8 7 0 -0.489883 7.380826 6.490544 9 7 0 3.765745 4.211902 11.969811 10 6 0 3.042732 11.808911 5.576659 11 6 0 1.465902 12.211273 4.272132 12 6 0 -0.110282 10.434040 5.116552 13 6 0 -0.055152 9.193704 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366640 7.119362 3.456405 16 6 0 -1.476256 7.894442 5.808790 17 6 0 -2.183983 7.277408 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359786 10.059215 22 6 0 0.815424 5.786061 10.908555 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268607 5.359692 9.011271 25 6 0 1.327920 5.932784 8.170687 26 6 0 0.069553 9.646427 2.735329 27 6 0 1.185953 9.288721 1.978977 28 6 0 1.300801 9.718921 0.666417 29 6 0 0.337346 10.504867 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864035 6.076394 33 1 0 0.809916 12.608170 3.509857 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977889 4.142844 36 1 0 -2.733969 7.070126 8.957614 37 1 0 -1.029347 6.766346 10.479662 38 1 0 0.623669 5.733455 11.974788 39 1 0 3.196923 4.969035 8.608388 40 1 0 1.518716 5.986873 7.104744 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822337 -0.974529 43 1 0 -1.567676 11.481687 0.370865 44 1 0 -0.941762 11.084261 4.839888 45 1 0 -0.250786 10.109815 6.149149 46 1 0 -0.486056 6.498851 3.638390 47 1 0 -2.261372 6.517982 3.635954 48 1 0 -1.366073 7.427759 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441709 3.878010 5.595185 2.844825 0.000000 6 N 5.932558 5.178542 6.183400 3.081119 1.348558 7 N 7.627052 5.317502 5.639355 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683193 13.134188 9.003075 10.162461 10 C 7.212738 5.836308 6.158338 4.061086 2.081102 11 C 6.590344 4.010532 5.247917 3.810309 1.344467 12 C 4.083896 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712524 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920381 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235306 7.969155 9.163717 20 C 3.979620 7.630072 9.466301 4.743875 6.049292 21 C 4.695144 8.722178 10.823921 6.068075 7.047831 22 C 6.069150 9.946562 11.619021 6.954020 7.956436 23 C 6.759137 10.210594 11.197446 6.756147 7.997347 24 C 6.292587 9.301213 9.891619 5.598230 7.132995 25 C 4.977818 7.982351 8.955251 4.460295 6.109912 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670410 29 C 7.835694 3.614952 2.350978 4.946038 5.142458 30 C 6.922925 2.342220 3.607779 4.796173 4.703925 31 C 5.602606 1.352604 4.066225 3.684738 3.674168 32 H 8.000491 6.911409 6.799199 4.784352 3.123217 33 H 6.770913 3.402651 5.061324 4.301728 2.134859 34 H 4.095729 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225412 3.355366 4.110841 36 H 2.447638 7.245058 10.599163 6.036192 6.844086 37 H 4.418989 8.735080 11.356063 6.572390 7.302798 38 H 6.765739 10.809870 12.668629 7.976316 8.807531 39 H 7.118185 9.739655 9.728014 5.785083 7.457333 40 H 4.922086 7.360933 7.943740 3.609381 5.608153 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364790 2.554701 4.507724 5.765582 5.433818 44 H 4.146277 2.310779 6.150718 3.359431 2.072050 45 H 3.494618 3.840855 6.765600 2.718809 2.043684 46 H 4.204254 4.648603 5.471177 2.622917 5.177452 47 H 3.462098 4.386234 6.569879 3.940319 5.954645 48 H 4.608885 3.467644 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177852 11.268244 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955385 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965169 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357257 6.777160 16 C 4.712077 6.427648 1.304424 8.888073 5.983160 17 C 6.031012 8.037040 2.305437 7.755986 7.346727 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245451 10.393312 6.482126 1.162500 9.107790 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549683 8.800984 3.730701 4.829858 7.730488 22 C 7.272749 9.523517 4.875031 3.508366 8.346540 23 C 7.192203 9.404039 5.085669 2.591194 8.173178 24 C 6.365097 8.535514 4.248330 3.508817 7.347670 25 C 5.532534 7.729261 2.867771 4.830918 6.648189 26 C 4.016761 4.363157 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768888 28 C 5.472385 5.046934 6.526385 12.812881 5.613631 29 C 6.164079 5.500205 7.201683 13.904156 6.285844 30 C 5.905939 5.406414 6.683359 13.777530 6.192898 31 C 4.901070 4.857245 5.358594 12.559020 5.422567 32 H 2.100242 2.150325 6.358955 9.661404 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122873 3.320553 10.940878 6.138147 36 H 6.901059 8.926672 3.349461 7.712915 8.201049 37 H 6.922057 9.126756 4.072060 5.633705 8.127037 38 H 8.106184 10.337683 5.833589 3.491102 9.148720 39 H 6.621081 8.679514 4.888204 3.492273 7.483252 40 H 5.116827 7.208214 2.520876 5.645223 6.209170 41 H 4.180580 4.546511 4.919689 10.691037 4.575845 42 H 7.111251 6.225436 8.275001 14.905523 7.110298 43 H 6.702894 6.075386 7.445077 14.691177 6.961553 44 H 3.259875 3.955162 4.079742 10.964750 4.116326 45 H 2.521520 4.186221 2.760634 9.208583 3.749924 46 H 5.635317 6.960764 2.985410 9.629149 6.663780 47 H 6.634472 7.915123 3.468625 10.540271 7.739107 48 H 6.076572 6.932349 4.175694 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207145 4.782710 4.811488 3.912241 4.669197 18 C 6.670126 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958925 8.918263 8.913416 9.256381 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380390 6.405427 6.522586 6.142144 6.763099 22 C 9.260053 7.483845 7.588120 7.339695 7.878683 23 C 9.258147 7.670876 7.619601 7.537170 7.927588 24 C 8.369464 6.824731 6.587478 6.593315 6.867896 25 C 7.391697 5.626497 5.332375 5.231774 5.558154 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725351 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350735 4.392971 3.848370 4.420309 4.633898 31 C 3.659675 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211449 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904851 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898402 2.735572 2.167468 1.093475 2.153836 36 H 8.125518 5.740505 5.870769 4.948528 5.668802 37 H 8.625945 6.561982 6.816679 6.309089 7.040208 38 H 10.099623 8.346830 8.550959 8.270923 8.856913 39 H 8.616819 7.279891 6.927658 7.069041 7.210614 40 H 6.838833 5.136520 4.613808 4.607241 4.787295 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056875 43 H 4.995475 5.073766 4.697688 5.095532 5.347041 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220413 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573675 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214852 7.958867 12.718918 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948968 7.063354 8.907655 7.160201 33 H 5.721094 7.615808 7.214211 11.288828 8.079672 34 H 2.422265 4.169646 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825907 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779970 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745234 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777075 8.662184 13.614415 9.866039 44 H 3.376300 5.132751 5.001090 9.872146 6.121534 45 H 2.554506 3.921227 3.532265 8.118608 4.475735 46 H 2.763839 4.791490 4.182293 8.565369 5.077943 47 H 2.689288 4.480346 4.393032 9.430390 5.579094 48 H 3.434349 5.703661 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021349 7.911977 6.702070 27 C 8.692674 9.599129 9.350888 8.127888 7.044128 28 C 10.075428 10.982002 10.709318 9.464466 8.405333 29 C 10.838698 11.844923 11.698454 10.508237 9.367746 30 C 10.322952 11.429224 11.445689 10.350142 9.120505 31 C 8.969670 10.099875 10.177890 9.134796 7.873263 32 H 7.943718 8.392719 8.114932 7.343040 6.834451 33 H 9.099051 10.063893 10.120568 9.215952 8.157968 34 H 5.100228 5.994691 5.839508 4.721672 3.527329 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272168 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655637 7.380569 6.398139 42 H 11.915967 12.911132 12.735728 11.524924 10.406446 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088358 8.245445 8.554777 7.776735 6.540902 45 H 5.419377 6.517945 6.812132 6.091203 4.901684 46 H 6.433014 7.420055 7.299395 6.144404 4.914535 47 H 6.774087 7.930518 8.086626 7.124352 5.812855 48 H 7.825884 8.928167 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178350 7.192353 33 H 3.149596 3.674743 4.083366 4.072520 3.594072 34 H 3.193277 3.609448 4.993916 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053813 4.100735 36 H 7.294786 8.305981 9.593718 10.024598 9.210832 37 H 8.335295 9.139561 10.509380 11.159057 10.518850 38 H 10.049179 10.624138 12.009234 12.842789 12.380982 39 H 8.133343 8.164115 9.446248 10.582460 10.566447 40 H 5.880833 6.106260 7.444980 8.456432 8.301204 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986981 4.051897 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187499 3.923650 4.231868 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829670 7.117552 4.765314 3.473883 0.000000 36 H 7.851141 8.754381 8.538566 5.212289 5.205248 37 H 9.142109 8.406955 9.278361 5.630288 6.814950 38 H 11.035550 9.153121 10.906487 7.019332 8.938879 39 H 9.428649 7.389055 9.489427 5.009778 8.078515 40 H 7.113411 6.462116 7.567509 2.739426 5.624332 41 H 3.368912 5.261415 4.239394 3.170841 4.520487 42 H 3.389608 7.958003 4.839484 6.929729 6.060679 43 H 2.135774 7.981629 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104640 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406775 6.246587 2.638701 3.062198 47 H 4.424134 8.587780 6.821958 3.869897 2.512086 48 H 3.062221 7.870175 5.725862 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305352 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081896 7.314870 5.415136 42 H 11.087599 12.242178 13.914308 11.557608 9.474965 43 H 9.723907 11.167453 13.133742 11.531384 9.223010 44 H 6.023367 7.103458 9.054750 8.290133 6.096466 45 H 4.826322 5.526146 7.338615 6.660493 4.587259 46 H 5.802897 6.868022 8.444693 6.372249 4.036934 47 H 5.371060 6.958155 8.858617 7.544357 5.157872 48 H 6.700405 8.105632 9.917239 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392856 6.056012 4.762063 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550730 5.128711 4.541500 4.411771 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508933229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000009 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000689 0.000000242 2 9 0.000000281 0.000001129 0.000000676 3 9 -0.000000380 0.000000432 -0.000000080 4 8 -0.000000127 -0.000000006 -0.000000105 5 7 0.000000564 -0.000000030 0.000000264 6 7 0.000000860 -0.000000656 0.000000353 7 7 0.000000886 -0.000000530 0.000000516 8 7 -0.000000221 0.000000047 -0.000000142 9 7 -0.000000450 -0.000002097 -0.000001158 10 6 0.000000916 -0.000000696 0.000000240 11 6 0.000001036 -0.000000020 0.000000498 12 6 0.000000387 0.000000087 0.000000412 13 6 -0.000000004 0.000000367 0.000000104 14 6 -0.000000199 0.000000650 0.000000170 15 6 -0.000000574 0.000000816 -0.000000069 16 6 -0.000000097 0.000000444 0.000000069 17 6 -0.000000050 0.000000212 0.000000067 18 6 -0.000000137 -0.000000098 -0.000000117 19 6 -0.000000352 -0.000001788 -0.000000955 20 6 -0.000000222 -0.000000522 -0.000000329 21 6 -0.000000060 -0.000000693 -0.000000344 22 6 -0.000000115 -0.000001111 -0.000000537 23 6 -0.000000394 -0.000001305 -0.000000796 24 6 -0.000000445 -0.000001183 -0.000000785 25 6 -0.000000402 -0.000000774 -0.000000574 26 6 0.000000014 0.000000558 0.000000252 27 6 -0.000000205 0.000000418 0.000000038 28 6 -0.000000220 0.000000595 0.000000142 29 6 -0.000000074 0.000000965 0.000000366 30 6 0.000000116 0.000001148 0.000000517 31 6 0.000000233 0.000000908 0.000000484 32 1 0.000000951 -0.000001113 0.000000192 33 1 0.000000883 0.000000194 0.000000710 34 1 -0.000000155 -0.000000159 -0.000000146 35 1 -0.000000022 0.000000892 0.000000378 36 1 -0.000000001 0.000000202 0.000000094 37 1 0.000000085 -0.000000515 -0.000000166 38 1 -0.000000019 -0.000001238 -0.000000537 39 1 -0.000000620 -0.000001355 -0.000000955 40 1 -0.000000514 -0.000000619 -0.000000599 41 1 -0.000000286 0.000000101 -0.000000162 42 1 -0.000000097 0.000001124 0.000000400 43 1 0.000000234 0.000001430 0.000000742 44 1 0.000000645 0.000000466 0.000000603 45 1 0.000000521 0.000000042 0.000000374 46 1 -0.000000767 0.000000546 -0.000000279 47 1 -0.000000749 0.000001034 -0.000000072 48 1 -0.000000638 0.000001011 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000028 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= 4.27D-11 DEPred=-5.89D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.44630899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-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 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 -0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.911945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993770 10.815509 2.800092 3 9 0 2.388015 9.358657 -0.035170 4 8 0 1.080973 8.426201 4.480684 5 7 0 1.111581 11.204816 5.090108 6 7 0 2.123538 10.932249 5.938788 7 7 0 2.689359 12.625421 4.551744 8 7 0 -0.489881 7.380822 6.490543 9 7 0 3.765739 4.211885 11.969808 10 6 0 3.042723 11.808925 5.576655 11 6 0 1.465888 12.211284 4.272134 12 6 0 -0.110285 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119358 3.456405 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183980 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980457 4.691919 11.259663 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115447 6.359807 10.059218 22 6 0 0.815435 5.786079 10.908558 23 6 0 2.015121 5.281608 10.386989 24 6 0 2.268594 5.359661 9.011266 25 6 0 1.327909 5.932757 8.170682 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185958 9.288724 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781142 10.868672 0.796918 31 6 0 -0.894113 10.438531 2.108585 32 1 0 4.000724 11.864053 6.076388 33 1 0 0.809897 12.608180 3.509862 34 1 0 0.896690 7.978653 5.329823 35 1 0 -2.211441 8.977883 4.142841 36 1 0 -2.733964 7.070136 8.957618 37 1 0 -1.029324 6.766390 10.479668 38 1 0 0.623689 5.733491 11.974793 39 1 0 3.196900 4.968983 8.608380 40 1 0 1.518696 5.986829 7.104737 41 1 0 1.958579 8.674419 2.424220 42 1 0 0.461080 10.822338 -0.974527 43 1 0 -1.567674 11.481683 0.370863 44 1 0 -0.941768 11.084257 4.839889 45 1 0 -0.250786 10.109814 6.149149 46 1 0 -0.486048 6.498848 3.638394 47 1 0 -2.261364 6.517976 3.635951 48 1 0 -1.366062 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792784 0.000000 5 N 5.441702 3.878008 5.595183 2.844827 0.000000 6 N 5.932554 5.178540 6.183391 3.081118 1.348558 7 N 7.627044 5.317496 5.639356 4.497266 2.190282 8 N 2.553689 5.261006 7.401287 2.756798 4.375938 9 N 9.342716 12.683197 13.134187 9.003077 10.162475 10 C 7.212733 5.836304 6.158331 4.061089 2.081102 11 C 6.590335 4.010527 5.247921 3.810316 1.344467 12 C 4.083888 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712529 3.805993 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262861 17 C 1.713002 6.334362 9.519322 4.972454 5.920376 18 C 2.540604 6.347049 8.769554 4.067626 5.338468 19 C 8.183045 11.567439 12.235305 7.969156 9.163729 20 C 3.979620 7.630073 9.466300 4.743875 6.049297 21 C 4.695145 8.722173 10.823914 6.068068 7.047820 22 C 6.069151 9.946558 11.619015 6.954014 7.956430 23 C 6.759136 10.210596 11.197446 6.756148 7.997358 24 C 6.292585 9.301221 9.891625 5.598239 7.133021 25 C 4.977816 7.982359 8.955257 4.460305 6.109938 26 C 5.261050 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033370 4.670407 29 C 7.835693 3.614952 2.350978 4.946038 5.142455 30 C 6.922923 2.342220 3.607779 4.796172 4.703921 31 C 5.602603 1.352604 4.066224 3.684738 3.674164 32 H 8.000487 6.911405 6.799190 4.784354 3.123217 33 H 6.770901 3.402645 5.061335 4.301736 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242186 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447639 7.245056 10.599162 6.036190 6.844080 37 H 4.418991 8.735068 11.356050 6.572377 7.302771 38 H 6.765740 10.809863 12.668619 7.976306 8.807515 39 H 7.118184 9.739668 9.728026 5.785099 7.457372 40 H 4.922083 7.360946 7.943753 3.609402 5.608196 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364788 2.554701 4.507724 5.765582 5.433814 44 H 4.146266 2.310780 6.150720 3.359431 2.072049 45 H 3.494611 3.840857 6.765598 2.718808 2.043684 46 H 4.204259 4.648606 5.471180 2.622917 5.177454 47 H 3.462108 4.386235 6.569880 3.940318 5.954645 48 H 4.608890 3.467646 4.877597 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432133 0.000000 9 N 9.177870 11.268267 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955409 0.000000 11 C 2.201402 1.321580 5.663897 11.337278 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293311 4.409502 2.965170 10.001246 4.286446 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169077 10.357251 6.777161 16 C 4.712079 6.427650 1.304424 8.888073 5.983163 17 C 6.031010 8.037036 2.305437 7.755985 7.346725 18 C 5.243603 7.367134 1.377548 6.858367 6.549693 19 C 8.245467 10.393333 6.482126 1.162500 9.107812 20 C 5.632271 7.869121 2.461145 5.389698 6.856543 21 C 6.549673 8.800973 3.730699 4.829858 7.730478 22 C 7.272744 9.523512 4.875029 3.508366 8.346537 23 C 7.192217 9.404057 5.085669 2.591194 8.173197 24 C 6.365131 8.535552 4.248332 3.508817 7.347709 25 C 5.532567 7.729296 2.867773 4.830918 6.648226 26 C 4.016756 4.363157 4.421263 11.334531 4.646424 27 C 4.388657 4.473575 5.177135 11.499835 4.768884 28 C 5.472377 5.046934 6.526384 12.812882 5.613625 29 C 6.164072 5.500201 7.201683 13.904158 6.285837 30 C 5.905932 5.406409 6.683359 13.777532 6.192891 31 C 4.901065 4.857241 5.358595 12.559022 5.422561 32 H 2.100242 2.150325 6.358964 9.661433 1.081913 33 H 3.230183 2.148998 6.156229 12.280287 3.145784 34 H 3.255721 5.040984 1.904535 8.155328 4.397427 35 H 5.083013 6.122873 3.320554 10.940878 6.138148 36 H 6.901056 8.926665 3.349461 7.712913 8.201045 37 H 6.922031 9.126727 4.072056 5.633706 8.127009 38 H 8.106170 10.337667 5.833587 3.491101 9.148705 39 H 6.621130 8.679570 4.888206 3.492273 7.483310 40 H 5.116878 7.208268 2.520879 5.645223 6.209226 41 H 4.180574 4.546516 4.919689 10.691037 4.575843 42 H 7.111243 6.225432 8.275001 14.905524 7.110290 43 H 6.702888 6.075379 7.445078 14.691180 6.961545 44 H 3.259876 3.955161 4.079742 10.964756 4.116326 45 H 2.521521 4.186220 2.760637 9.208588 3.749924 46 H 5.635317 6.960769 2.985406 9.629140 6.663783 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076569 6.932350 4.175690 11.318295 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207139 4.782703 4.811486 3.912241 4.669200 18 C 6.670127 4.379778 4.263667 3.667412 4.342863 19 C 10.375950 8.958931 8.918265 8.913416 9.256375 20 C 7.387266 5.359609 5.275726 4.929671 5.473850 21 C 8.380378 6.405415 6.522579 6.142141 6.763100 22 C 9.260047 7.483837 7.588115 7.339693 7.878682 23 C 9.258160 7.670880 7.619603 7.537170 7.927583 24 C 8.369495 6.824747 6.587486 6.593315 6.867888 25 C 7.391726 5.626514 5.332384 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725355 3.582786 2.532741 3.619714 3.661236 28 C 4.386374 4.722950 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092832 30 C 4.350732 4.392971 3.848370 4.420310 4.633899 31 C 3.659672 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586422 4.860491 5.904855 34 H 4.399756 2.662406 1.921862 2.469286 3.061162 35 H 4.898402 2.735574 2.167468 1.093475 2.153836 36 H 8.125510 5.740498 5.870766 4.948528 5.668806 37 H 8.625916 6.561958 6.816665 6.309085 7.040212 38 H 10.099607 8.346816 8.550950 8.270920 8.856914 39 H 8.616864 7.279916 6.927672 7.069043 7.210602 40 H 6.838878 5.136549 4.613826 4.607243 4.787281 41 H 4.020813 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172638 6.056877 43 H 4.995470 5.073767 4.697688 5.095532 5.347043 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175980 46 H 6.069893 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706896 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280309 6.755402 27 C 4.868146 7.229713 6.544270 10.511038 7.359233 28 C 6.122481 8.522538 7.896950 11.845202 8.738797 29 C 6.573675 8.983946 8.545368 12.896818 9.538313 30 C 5.869250 8.214850 7.958866 12.718920 9.087940 31 C 4.528002 6.853191 6.606902 11.479463 7.760305 32 H 6.769544 7.948968 7.063361 8.907682 7.160213 33 H 5.721093 7.615800 7.214210 11.288841 8.079675 34 H 2.422264 4.169644 3.154446 7.092793 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264160 9.745235 6.892267 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777073 8.662183 13.614417 9.866040 44 H 3.376297 5.132742 5.001086 9.872150 6.121534 45 H 2.554505 3.921220 3.532263 8.118613 4.475735 46 H 2.763839 4.791492 4.182291 8.565360 5.077939 47 H 2.689289 4.480352 4.393033 9.430384 5.579092 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069745 9.021350 7.911985 6.702078 27 C 8.692667 9.599123 9.350888 8.127895 7.044135 28 C 10.075421 10.981996 10.709318 9.464473 8.405340 29 C 10.838691 11.844917 11.698455 10.508243 9.367753 30 C 10.322946 11.429220 11.445690 10.350149 9.120512 31 C 8.969664 10.099870 10.177891 9.134803 7.873271 32 H 7.943710 8.392717 8.114955 7.343085 6.834492 33 H 9.099038 10.063886 10.120578 9.215979 8.157993 34 H 5.100222 5.994686 5.839509 4.721680 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287172 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243313 9.035113 8.655637 7.380576 6.398147 42 H 11.915960 12.911126 12.735729 11.524930 10.406452 43 H 11.054718 12.213195 12.312600 11.262889 10.000608 44 H 7.088345 8.245435 8.554780 7.776749 6.540916 45 H 5.419364 6.517935 6.812136 6.091218 4.901702 46 H 6.433014 7.420053 7.299387 6.144392 4.914523 47 H 6.774093 7.930521 8.086621 7.124340 5.812843 48 H 7.825883 8.928165 8.927559 7.815996 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598569 6.415519 7.178341 7.192344 33 H 3.149601 3.674753 4.083375 4.072525 3.594073 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335282 9.139548 10.509367 11.159044 10.518838 38 H 10.049170 10.624128 12.009224 12.842779 12.380974 39 H 8.133356 8.164128 9.446260 10.582472 10.566460 40 H 5.880849 6.106276 7.444994 8.456445 8.301217 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051899 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437752 5.220768 47 H 4.003937 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028789 4.975169 0.000000 35 H 2.829671 7.117554 4.765313 3.473883 0.000000 36 H 7.851139 8.754379 8.538555 5.212288 5.205248 37 H 9.142096 8.406928 9.278332 5.630276 6.814945 38 H 11.035541 9.153106 10.906470 7.019324 8.938876 39 H 9.428662 7.389121 9.489468 5.009792 8.078519 40 H 7.113425 6.462176 7.567549 2.739447 5.624335 41 H 3.368912 5.261411 4.239406 3.170841 4.520488 42 H 3.389608 7.957993 4.839489 6.929728 6.060680 43 H 2.135774 7.981620 4.095748 6.552526 4.572884 44 H 2.807000 5.154148 2.675751 3.642079 2.556317 45 H 4.104642 4.599781 3.785858 2.555356 3.025014 46 H 4.245931 7.406778 6.246594 2.638697 3.062198 47 H 4.424135 8.587782 6.821959 3.869894 2.512084 48 H 3.062223 7.870172 5.725865 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202376 8.801044 10.081887 7.314884 5.415152 42 H 11.087598 12.242165 13.914298 11.557620 9.474978 43 H 9.723905 11.167441 13.133734 11.531396 9.223023 44 H 6.023357 7.103433 9.054735 8.290156 6.096490 45 H 4.826314 5.526120 7.338599 6.660518 4.587289 46 H 5.802899 6.868025 8.444693 6.372233 4.036916 47 H 5.371068 6.958167 8.858624 7.544340 5.157852 48 H 6.700409 8.105634 9.917238 8.081453 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986988 4.530109 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490491 6.392860 6.056015 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903236 4.822850 48 H 3.550729 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507324501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000008 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000060 0.000000647 0.000000304 2 9 0.000000352 0.000001099 0.000000681 3 9 -0.000000390 0.000000425 -0.000000074 4 8 -0.000000130 -0.000000050 -0.000000088 5 7 0.000000783 -0.000000187 0.000000484 6 7 0.000000603 -0.000000494 0.000000165 7 7 0.000001065 -0.000000397 0.000000352 8 7 -0.000000047 -0.000000024 -0.000000003 9 7 -0.000000403 -0.000002130 -0.000001123 10 6 0.000000875 -0.000000869 0.000000392 11 6 0.000000715 -0.000000179 0.000000569 12 6 0.000000578 0.000000265 0.000000343 13 6 0.000000088 0.000000315 0.000000238 14 6 -0.000000114 0.000000625 0.000000122 15 6 -0.000000657 0.000000836 -0.000000060 16 6 -0.000000395 0.000000466 0.000000078 17 6 -0.000000011 0.000000221 0.000000012 18 6 -0.000000149 -0.000000096 -0.000000120 19 6 -0.000000502 -0.000001674 -0.000001076 20 6 -0.000000206 -0.000000493 -0.000000437 21 6 -0.000000062 -0.000000744 -0.000000338 22 6 -0.000000160 -0.000001100 -0.000000545 23 6 -0.000000247 -0.000001389 -0.000000742 24 6 -0.000000473 -0.000001150 -0.000000759 25 6 -0.000000419 -0.000000712 -0.000000550 26 6 0.000000007 0.000000551 0.000000184 27 6 -0.000000172 0.000000375 0.000000053 28 6 -0.000000220 0.000000625 0.000000050 29 6 -0.000000028 0.000000956 0.000000354 30 6 0.000000100 0.000001138 0.000000593 31 6 0.000000080 0.000000953 0.000000443 32 1 0.000001011 -0.000001098 0.000000202 33 1 0.000000919 0.000000247 0.000000680 34 1 -0.000000175 -0.000000094 -0.000000167 35 1 -0.000000008 0.000000976 0.000000359 36 1 -0.000000034 0.000000213 0.000000058 37 1 0.000000078 -0.000000568 -0.000000156 38 1 -0.000000046 -0.000001265 -0.000000542 39 1 -0.000000606 -0.000001318 -0.000000961 40 1 -0.000000477 -0.000000622 -0.000000570 41 1 -0.000000317 0.000000112 -0.000000138 42 1 -0.000000093 0.000001124 0.000000398 43 1 0.000000236 0.000001432 0.000000741 44 1 0.000000603 0.000000445 0.000000631 45 1 0.000000492 0.000000028 0.000000318 46 1 -0.000000727 0.000000553 -0.000000263 47 1 -0.000000738 0.000001025 -0.000000074 48 1 -0.000000637 0.000000999 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000039 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.32D-11 DEPred=-4.91D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.26018446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 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0.00000 0.00000 0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.178197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964516 7.976947 6.695877 2 9 0 -1.993768 10.815516 2.800096 3 9 0 2.388002 9.358647 -0.035179 4 8 0 1.080970 8.426197 4.480681 5 7 0 1.111591 11.204809 5.090109 6 7 0 2.123543 10.932239 5.938794 7 7 0 2.689382 12.625398 4.551740 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765746 4.211908 11.969813 10 6 0 3.042736 11.808906 5.576658 11 6 0 1.465908 12.211269 4.272130 12 6 0 -0.110280 10.434040 5.116552 13 6 0 -0.055152 9.193704 4.184744 14 6 0 -1.353014 8.343196 4.379385 15 6 0 -1.366644 7.119364 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183985 7.277406 8.050789 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980462 4.691937 11.259668 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115466 6.359772 10.059214 22 6 0 0.815418 5.786049 10.908554 23 6 0 2.015124 5.281620 10.386992 24 6 0 2.268615 5.359709 9.011274 25 6 0 1.327927 5.932799 8.170689 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185951 9.288719 1.978976 28 6 0 1.300798 9.718919 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781146 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864029 6.076393 33 1 0 0.809923 12.608166 3.509854 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977893 4.142845 36 1 0 -2.733971 7.070124 8.957613 37 1 0 -1.029360 6.766320 10.479660 38 1 0 0.623657 5.733433 11.974785 39 1 0 3.196936 4.969063 8.608393 40 1 0 1.518728 5.986898 7.104748 41 1 0 1.958571 8.674411 2.424214 42 1 0 0.461072 10.822336 -0.974530 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941759 11.084262 4.839889 45 1 0 -0.250783 10.109814 6.149149 46 1 0 -0.486060 6.498853 3.638389 47 1 0 -2.261375 6.517984 3.635955 48 1 0 -1.366078 7.427761 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917004 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441712 3.878010 5.595187 2.844825 0.000000 6 N 5.932560 5.178542 6.183403 3.081120 1.348558 7 N 7.627056 5.317502 5.639354 4.497258 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375932 9 N 9.342716 12.683192 13.134189 9.003074 10.162457 10 C 7.212741 5.836308 6.158340 4.061085 2.081102 11 C 6.590348 4.010532 5.247915 3.810307 1.344467 12 C 4.083900 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712522 3.805991 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713002 6.334365 9.519323 4.972457 5.920384 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567434 12.235307 7.969154 9.163713 20 C 3.979620 7.630072 9.466302 4.743875 6.049291 21 C 4.695143 8.722182 10.823925 6.068080 7.047840 22 C 6.069150 9.946565 11.619026 6.954024 7.956443 23 C 6.759137 10.210593 11.197447 6.756147 7.997344 24 C 6.292587 9.301208 9.891616 5.598225 7.132982 25 C 4.977819 7.982346 8.955248 4.460289 6.109899 26 C 5.261053 2.372395 3.624049 2.357580 3.009883 27 C 6.418433 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670411 29 C 7.835694 3.614952 2.350978 4.946039 5.142459 30 C 6.922925 2.342220 3.607779 4.796173 4.703925 31 C 5.602606 1.352604 4.066225 3.684738 3.674168 32 H 8.000494 6.911409 6.799203 4.784351 3.123217 33 H 6.770917 3.402651 5.061320 4.301725 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242179 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245059 10.599163 6.036193 6.844089 37 H 4.418988 8.735088 11.356071 6.572399 7.302815 38 H 6.765738 10.809875 12.668635 7.976322 8.807542 39 H 7.118186 9.739648 9.728008 5.785075 7.457313 40 H 4.922088 7.360925 7.943732 3.609368 5.608131 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111408 43 H 7.364790 2.554701 4.507724 5.765582 5.433818 44 H 4.146281 2.310779 6.150719 3.359431 2.072050 45 H 3.494622 3.840854 6.765600 2.718809 2.043683 46 H 4.204253 4.648603 5.471175 2.622917 5.177452 47 H 3.462095 4.386235 6.569878 3.940319 5.954645 48 H 4.608882 3.467644 4.877597 3.358659 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443754 6.432123 0.000000 9 N 9.177846 11.268237 7.627241 0.000000 10 C 1.320834 1.357194 5.737810 9.955378 0.000000 11 C 2.201402 1.321580 5.663890 11.337255 2.085684 12 C 2.431923 3.599884 3.369579 10.035222 3.470369 13 C 3.293313 4.409499 2.965169 10.001242 4.286446 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734254 6.925858 3.169081 10.357260 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031014 8.037043 2.305437 7.755986 7.346729 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245445 10.393306 6.482126 1.162500 9.107783 20 C 5.632262 7.869111 2.461145 5.389698 6.856531 21 C 6.549693 8.800994 3.730702 4.829857 7.730498 22 C 7.272756 9.523524 4.875031 3.508366 8.346548 23 C 7.192198 9.404034 5.085669 2.591194 8.173173 24 C 6.365082 8.535498 4.248330 3.508817 7.347652 25 C 5.532518 7.729245 2.867770 4.830918 6.648172 26 C 4.016763 4.363156 4.421262 11.334529 4.646428 27 C 4.388667 4.473572 5.177135 11.499834 4.768890 28 C 5.472388 5.046934 6.526385 12.812882 5.613633 29 C 6.164082 5.500205 7.201683 13.904156 6.285846 30 C 5.905940 5.406414 6.683359 13.777529 6.192900 31 C 4.901071 4.857245 5.358594 12.559019 5.422568 32 H 2.100242 2.150325 6.358953 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280267 3.145784 34 H 3.255716 5.040972 1.904534 8.155326 4.397418 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901061 8.926676 3.349461 7.712916 8.201052 37 H 6.922076 9.126777 4.072062 5.633705 8.127057 38 H 8.106197 10.337698 5.833590 3.491102 9.148735 39 H 6.621057 8.679488 4.888202 3.492273 7.483224 40 H 5.116801 7.208187 2.520874 5.645222 6.209141 41 H 4.180583 4.546510 4.919689 10.691037 4.575847 42 H 7.111254 6.225436 8.275001 14.905524 7.110300 43 H 6.702896 6.075386 7.445077 14.691177 6.961554 44 H 3.259875 3.955163 4.079741 10.964747 4.116327 45 H 2.521519 4.186221 2.760632 9.208580 3.749924 46 H 5.635318 6.960761 2.985412 9.629153 6.663779 47 H 6.634472 7.915122 3.468626 10.540274 7.739107 48 H 6.076574 6.932348 4.175695 11.318306 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883557 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207148 4.782712 4.811489 3.912241 4.669195 18 C 6.670127 4.379781 4.263668 3.667413 4.342863 19 C 10.375929 8.958923 8.918262 8.913417 9.256383 20 C 7.387260 5.359608 5.275726 4.929671 5.473854 21 C 8.380399 6.405434 6.522591 6.142145 6.763098 22 C 9.260060 7.483851 7.588123 7.339696 7.878682 23 C 9.258143 7.670874 7.619601 7.537171 7.927590 24 C 8.369451 6.824722 6.587473 6.593314 6.867901 25 C 7.391684 5.626488 5.332369 5.231773 5.558158 26 C 3.299997 2.514539 1.523587 2.534764 2.994771 27 C 3.725349 3.582787 2.532741 3.619713 3.661235 28 C 4.386371 4.722950 3.806979 4.766705 4.653705 29 C 4.687463 5.082115 4.350931 5.121833 5.092829 30 C 4.350735 4.392971 3.848370 4.420309 4.633897 31 C 3.659674 3.108420 2.562009 3.123708 3.613417 32 H 3.130702 4.457198 5.211449 6.628630 7.627906 33 H 1.081161 2.855710 3.586417 4.860489 5.904849 34 H 4.399745 2.662403 1.921861 2.469287 3.061166 35 H 4.898401 2.735571 2.167467 1.093475 2.153836 36 H 8.125522 5.740508 5.870770 4.948528 5.668800 37 H 8.625964 6.561996 6.816688 6.309092 7.040206 38 H 10.099636 8.346839 8.550964 8.270925 8.856912 39 H 8.616796 7.279877 6.927650 7.069040 7.210619 40 H 6.838809 5.136503 4.613797 4.607239 4.787302 41 H 4.020805 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995475 5.073766 4.697688 5.095531 5.347041 44 H 2.718337 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069885 4.220412 2.783237 2.168476 1.092512 47 H 6.834533 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280307 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573675 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214852 7.958867 12.718918 9.087940 31 C 4.528002 6.853194 6.606903 11.479460 7.760304 32 H 6.769540 7.948970 7.063354 8.907648 7.160199 33 H 5.721094 7.615811 7.214212 11.288824 8.079671 34 H 2.422265 4.169646 3.154448 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489473 1.080639 2.215284 6.603785 2.939300 37 H 4.825908 2.737476 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590963 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050833 9.621923 13.914191 10.608678 43 H 6.515191 8.777075 8.662184 13.614415 9.866039 44 H 3.376301 5.132754 5.001091 9.872143 6.121534 45 H 2.554506 3.921230 3.532265 8.118605 4.475734 46 H 2.763839 4.791489 4.182294 8.565372 5.077945 47 H 2.689287 4.480343 4.393031 9.430392 5.579094 48 H 3.434349 5.703659 5.399136 10.233656 6.521280 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021349 7.911973 6.702066 27 C 8.692679 9.599133 9.350888 8.127885 7.044123 28 C 10.075432 10.982006 10.709318 9.464463 8.405330 29 C 10.838702 11.844927 11.698455 10.508233 9.367742 30 C 10.322956 11.429228 11.445689 10.350138 9.120501 31 C 8.969674 10.099878 10.177889 9.134792 7.873259 32 H 7.943728 8.392727 8.114926 7.343021 6.834433 33 H 9.099060 10.063900 10.120565 9.215940 8.157956 34 H 5.100232 5.994695 5.839508 4.721667 3.527324 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655638 7.380565 6.398135 42 H 11.915971 12.911136 12.735729 11.524920 10.406442 43 H 11.054728 12.213202 12.312599 11.262878 10.000597 44 H 7.088365 8.245449 8.554775 7.776726 6.540893 45 H 5.419385 6.517950 6.812130 6.091193 4.901674 46 H 6.433014 7.420056 7.299398 6.144410 4.914541 47 H 6.774083 7.930516 8.086627 7.124357 5.812861 48 H 7.825883 8.928167 8.927568 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615575 5.598577 6.415530 7.178352 7.192354 33 H 3.149594 3.674740 4.083363 4.072517 3.594070 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024599 9.210832 37 H 8.335304 9.139569 10.509388 11.159065 10.518858 38 H 10.049185 10.624144 12.009240 12.842794 12.380988 39 H 8.133335 8.164108 9.446241 10.582454 10.566440 40 H 5.880824 6.106252 7.444972 8.456425 8.301197 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651387 4.732263 5.437746 5.220764 47 H 4.003936 4.722987 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460270 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028779 4.975158 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851141 8.754383 8.538570 5.212290 5.205248 37 H 9.142117 8.406976 9.278379 5.630296 6.814953 38 H 11.035555 9.153136 10.906499 7.019337 8.938880 39 H 9.428642 7.389024 9.489406 5.009771 8.078513 40 H 7.113403 6.462085 7.567488 2.739414 5.624330 41 H 3.368912 5.261417 4.239391 3.170842 4.520486 42 H 3.389608 7.958006 4.839481 6.929729 6.060679 43 H 2.135774 7.981630 4.095749 6.552526 4.572883 44 H 2.806999 5.154148 2.675756 3.642077 2.556316 45 H 4.104640 4.599780 3.785860 2.555353 3.025009 46 H 4.245927 7.406775 6.246583 2.638702 3.062198 47 H 4.424134 8.587780 6.821956 3.869897 2.512087 48 H 3.062221 7.870176 5.725860 3.736330 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801065 10.081903 7.314863 5.415126 42 H 11.087599 12.242185 13.914314 11.557602 9.474958 43 H 9.723907 11.167461 13.133747 11.531378 9.223003 44 H 6.023370 7.103472 9.054759 8.290120 6.096451 45 H 4.826325 5.526161 7.338624 6.660479 4.587242 46 H 5.802896 6.868020 8.444693 6.372256 4.036944 47 H 5.371056 6.958148 8.858613 7.544366 5.157883 48 H 6.700403 8.105631 9.917238 8.081470 5.697093 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392854 6.056011 4.762063 4.404352 47 H 4.891466 6.869915 5.981671 4.903237 4.822848 48 H 3.550730 5.128710 4.541500 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509502259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000015 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2741 2608. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000702 0.000000232 2 9 0.000000307 0.000001116 0.000000646 3 9 -0.000000377 0.000000438 -0.000000082 4 8 -0.000000136 -0.000000004 -0.000000105 5 7 0.000000544 -0.000000124 0.000000320 6 7 0.000000803 -0.000000640 0.000000262 7 7 0.000001006 -0.000000523 0.000000628 8 7 -0.000000370 0.000000119 -0.000000250 9 7 -0.000000508 -0.000002052 -0.000001211 10 6 0.000000918 -0.000000633 0.000000171 11 6 0.000001064 -0.000000042 0.000000530 12 6 0.000000375 0.000000095 0.000000469 13 6 -0.000000016 0.000000375 0.000000094 14 6 -0.000000252 0.000000680 0.000000196 15 6 -0.000000533 0.000000797 -0.000000071 16 6 0.000000197 0.000000375 0.000000120 17 6 -0.000000096 0.000000204 0.000000129 18 6 -0.000000162 -0.000000071 -0.000000185 19 6 -0.000000172 -0.000001917 -0.000000791 20 6 -0.000000199 -0.000000567 -0.000000238 21 6 -0.000000106 -0.000000642 -0.000000364 22 6 -0.000000168 -0.000001095 -0.000000511 23 6 -0.000000447 -0.000001272 -0.000000827 24 6 -0.000000433 -0.000001176 -0.000000890 25 6 -0.000000402 -0.000000798 -0.000000616 26 6 -0.000000016 0.000000564 0.000000311 27 6 -0.000000167 0.000000409 0.000000023 28 6 -0.000000188 0.000000568 0.000000164 29 6 -0.000000123 0.000000991 0.000000361 30 6 0.000000137 0.000001142 0.000000480 31 6 0.000000184 0.000000944 0.000000528 32 1 0.000000931 -0.000001106 0.000000178 33 1 0.000000831 0.000000207 0.000000655 34 1 -0.000000145 -0.000000168 -0.000000166 35 1 -0.000000047 0.000000862 0.000000370 36 1 0.000000035 0.000000196 0.000000097 37 1 0.000000100 -0.000000491 -0.000000174 38 1 -0.000000004 -0.000001230 -0.000000508 39 1 -0.000000612 -0.000001379 -0.000000949 40 1 -0.000000539 -0.000000613 -0.000000598 41 1 -0.000000267 0.000000095 -0.000000170 42 1 -0.000000094 0.000001121 0.000000401 43 1 0.000000237 0.000001424 0.000000749 44 1 0.000000653 0.000000474 0.000000565 45 1 0.000000523 0.000000038 0.000000379 46 1 -0.000000781 0.000000544 -0.000000284 47 1 -0.000000759 0.000001040 -0.000000068 48 1 -0.000000638 0.000001024 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000052 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= 2.86D-11 DEPred=-1.18D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.77250789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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2.09501 A59 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00001 0.00001 1.28128 D6 -0.82323 0.00000 0.00000 0.00001 0.00001 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00001 0.00001 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 0.00001 0.00001 -1.55960 D15 2.57804 0.00000 0.00000 0.00001 0.00001 2.57805 D16 0.53800 0.00000 0.00000 0.00001 0.00001 0.53801 D17 1.54225 0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60329 0.00000 0.00000 0.00001 0.00001 -0.60328 D19 -2.64333 0.00000 0.00000 0.00001 0.00001 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92864 D31 3.04467 -0.00000 0.00000 0.00000 0.00000 3.04468 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12490 D33 3.05678 -0.00000 0.00000 0.00000 0.00000 3.05679 D34 -1.11036 -0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13812 -0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97792 -0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00001 0.00001 -1.13019 D58 0.96473 0.00000 0.00000 0.00001 0.00001 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05527 D60 3.08716 0.00000 0.00000 0.00001 0.00001 3.08716 D61 -1.10110 0.00000 0.00000 0.00001 0.00001 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98944 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80571 D65 -1.77085 -0.00000 0.00000 -0.00002 -0.00002 -1.77086 D66 1.34335 -0.00000 0.00000 -0.00001 -0.00001 1.34333 D67 0.30256 -0.00000 0.00000 -0.00002 -0.00002 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86644 D69 -0.01274 0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10478 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87566 -0.00000 0.00000 -0.00004 -0.00004 2.87562 D74 -0.26696 -0.00000 0.00000 -0.00004 -0.00004 -0.26700 D75 -0.28149 -0.00000 0.00000 -0.00004 -0.00004 -0.28153 D76 2.85908 -0.00000 0.00000 -0.00004 -0.00004 2.85904 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 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0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.064018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964510 7.976956 6.695879 2 9 0 -1.993771 10.815506 2.800089 3 9 0 2.388019 9.358660 -0.035168 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111578 11.204818 5.090109 6 7 0 2.123535 10.932251 5.938790 7 7 0 2.689354 12.625425 4.551747 8 7 0 -0.489881 7.380820 6.490542 9 7 0 3.765738 4.211881 11.969806 10 6 0 3.042719 11.808929 5.576658 11 6 0 1.465884 12.211286 4.272136 12 6 0 -0.110288 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366629 7.119356 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183979 7.277417 8.050793 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980456 4.691915 11.259662 20 6 0 0.122771 6.436819 8.679322 21 6 0 -0.115440 6.359820 10.059220 22 6 0 0.815441 5.786090 10.908559 23 6 0 2.015120 5.281605 10.386988 24 6 0 2.268588 5.359647 9.011263 25 6 0 1.327903 5.932744 8.170679 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185959 9.288726 1.978982 28 6 0 1.300809 9.718926 0.666422 29 6 0 0.337353 10.504868 0.054686 30 6 0 -0.781141 10.868671 0.796917 31 6 0 -0.894113 10.438530 2.108584 32 1 0 4.000719 11.864058 6.076391 33 1 0 0.809893 12.608182 3.509864 34 1 0 0.896690 7.978653 5.329824 35 1 0 -2.211441 8.977879 4.142839 36 1 0 -2.733962 7.070139 8.957619 37 1 0 -1.029312 6.766413 10.479670 38 1 0 0.623700 5.733512 11.974795 39 1 0 3.196889 4.968958 8.608375 40 1 0 1.518685 5.986807 7.104733 41 1 0 1.958581 8.674422 2.424222 42 1 0 0.461083 10.822338 -0.974527 43 1 0 -1.567673 11.481681 0.370862 44 1 0 -0.941771 11.084257 4.839887 45 1 0 -0.250790 10.109814 6.149149 46 1 0 -0.486045 6.498847 3.638395 47 1 0 -2.261360 6.517974 3.635950 48 1 0 -1.366058 7.427752 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241136 4.792783 0.000000 5 N 5.441698 3.878008 5.595182 2.844827 0.000000 6 N 5.932550 5.178540 6.183389 3.081117 1.348558 7 N 7.627041 5.317497 5.639357 4.497267 2.190283 8 N 2.553689 5.261007 7.401287 2.756798 4.375939 9 N 9.342716 12.683198 13.134186 9.003077 10.162478 10 C 7.212729 5.836305 6.158330 4.061089 2.081102 11 C 6.590331 4.010528 5.247921 3.810316 1.344467 12 C 4.083885 3.009822 5.825650 2.419679 1.444906 13 C 4.031207 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712532 3.805993 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262861 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338467 19 C 8.183045 11.567440 12.235304 7.969157 9.163732 20 C 3.979620 7.630074 9.466299 4.743874 6.049297 21 C 4.695145 8.722170 10.823909 6.068063 7.047811 22 C 6.069151 9.946556 11.619010 6.954010 7.956423 23 C 6.759136 10.210597 11.197444 6.756148 7.997359 24 C 6.292585 9.301225 9.891627 5.598243 7.133032 25 C 4.977816 7.982363 8.955260 4.460310 6.109949 26 C 5.261049 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835693 3.614951 2.350978 4.946038 5.142454 30 C 6.922923 2.342220 3.607779 4.796172 4.703921 31 C 5.602603 1.352604 4.066224 3.684738 3.674165 32 H 8.000483 6.911405 6.799189 4.784354 3.123217 33 H 6.770898 3.402646 5.061336 4.301737 2.134859 34 H 4.095726 4.775150 5.736864 0.977393 3.242187 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447640 7.245056 10.599162 6.036189 6.844076 37 H 4.418991 8.735062 11.356043 6.572369 7.302754 38 H 6.765741 10.809859 12.668612 7.976300 8.807503 39 H 7.118183 9.739674 9.728031 5.785106 7.457390 40 H 4.922082 7.360953 7.943759 3.609413 5.608215 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364787 2.554701 4.507724 5.765582 5.433814 44 H 4.146263 2.310780 6.150719 3.359431 2.072049 45 H 3.494607 3.840858 6.765598 2.718808 2.043684 46 H 4.204261 4.648607 5.471182 2.622918 5.177454 47 H 3.462111 4.386234 6.569880 3.940318 5.954645 48 H 4.608892 3.467647 4.877598 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432134 0.000000 9 N 9.177873 11.268271 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955412 0.000000 11 C 2.201402 1.321580 5.663898 11.337281 2.085684 12 C 2.431923 3.599885 3.369583 10.035234 3.470370 13 C 3.293310 4.409503 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734252 6.925863 3.169075 10.357249 6.777161 16 C 4.712078 6.427649 1.304424 8.888073 5.983162 17 C 6.031007 8.037032 2.305437 7.755985 7.346721 18 C 5.243601 7.367132 1.377548 6.858367 6.549692 19 C 8.245470 10.393336 6.482126 1.162500 9.107815 20 C 5.632271 7.869121 2.461145 5.389698 6.856542 21 C 6.549662 8.800962 3.730698 4.829858 7.730467 22 C 7.272736 9.523503 4.875028 3.508366 8.346527 23 C 7.192219 9.404058 5.085668 2.591194 8.173199 24 C 6.365143 8.535565 4.248332 3.508818 7.347723 25 C 5.532579 7.729308 2.867774 4.830918 6.648240 26 C 4.016756 4.363158 4.421263 11.334531 4.646424 27 C 4.388656 4.473576 5.177135 11.499834 4.768884 28 C 5.472376 5.046935 6.526384 12.812881 5.613625 29 C 6.164071 5.500202 7.201683 13.904157 6.285837 30 C 5.905932 5.406410 6.683360 13.777532 6.192892 31 C 4.901064 4.857242 5.358595 12.559023 5.422562 32 H 2.100242 2.150325 6.358964 9.661437 1.081913 33 H 3.230183 2.148998 6.156230 12.280290 3.145784 34 H 3.255722 5.040986 1.904534 8.155328 4.397428 35 H 5.083013 6.122875 3.320554 10.940878 6.138149 36 H 6.901052 8.926661 3.349461 7.712912 8.201041 37 H 6.922011 9.126706 4.072054 5.633706 8.126987 38 H 8.106155 10.337652 5.833586 3.491102 9.148689 39 H 6.621150 8.679591 4.888207 3.492273 7.483333 40 H 5.116901 7.208290 2.520881 5.645223 6.209251 41 H 4.180572 4.546517 4.919688 10.691036 4.575842 42 H 7.111243 6.225434 8.275001 14.905524 7.110290 43 H 6.702888 6.075380 7.445078 14.691180 6.961546 44 H 3.259876 3.955161 4.079744 10.964759 4.116326 45 H 2.521521 4.186220 2.760638 9.208592 3.749924 46 H 5.635316 6.960771 2.985404 9.629137 6.663783 47 H 6.634472 7.915126 3.468622 10.540263 7.739109 48 H 6.076568 6.932350 4.175689 11.318293 6.976525 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380383 1.552334 0.000000 14 C 4.787467 2.541542 1.563872 0.000000 15 C 5.883562 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207136 4.782701 4.811485 3.912242 4.669202 18 C 6.670126 4.379777 4.263666 3.667412 4.342863 19 C 10.375952 8.958933 8.918266 8.913415 9.256373 20 C 7.387266 5.359609 5.275726 4.929671 5.473850 21 C 8.380369 6.405408 6.522575 6.142140 6.763101 22 C 9.260039 7.483832 7.588111 7.339692 7.878682 23 C 9.258161 7.670882 7.619603 7.537169 7.927581 24 C 8.369505 6.824755 6.587491 6.593316 6.867884 25 C 7.391737 5.626522 5.332389 5.231775 5.558142 26 C 3.300001 2.514538 1.523586 2.534765 2.994773 27 C 3.725355 3.582786 2.532741 3.619714 3.661237 28 C 4.386375 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350733 4.392971 3.848370 4.420310 4.633900 31 C 3.659673 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586423 4.860492 5.904856 34 H 4.399757 2.662407 1.921862 2.469286 3.061160 35 H 4.898403 2.735574 2.167469 1.093475 2.153836 36 H 8.125506 5.740495 5.870765 4.948529 5.668807 37 H 8.625898 6.561945 6.816657 6.309082 7.040214 38 H 10.099594 8.346807 8.550944 8.270919 8.856915 39 H 8.616882 7.279929 6.927679 7.069045 7.210597 40 H 6.838898 5.136564 4.613835 4.607244 4.787275 41 H 4.020814 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056878 43 H 4.995471 5.073767 4.697688 5.095532 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175980 46 H 6.069894 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706896 3.511134 2.170070 1.092905 48 H 5.863173 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942236 3.762459 2.451106 2.423843 25 C 4.158133 3.762423 2.485270 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280309 6.755402 27 C 4.868145 7.229712 6.544270 10.511038 7.359232 28 C 6.122481 8.522538 7.896949 11.845201 8.738796 29 C 6.573675 8.983945 8.545368 12.896817 9.538312 30 C 5.869250 8.214850 7.958866 12.718920 9.087940 31 C 4.528002 6.853191 6.606902 11.479463 7.760305 32 H 6.769543 7.948963 7.063359 8.907685 7.160212 33 H 5.721093 7.615797 7.214209 11.288844 8.079675 34 H 2.422263 4.169643 3.154445 7.092793 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215283 6.603781 2.939297 37 H 4.825902 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407323 40 H 3.779971 4.033661 2.685930 4.590965 2.151840 41 H 4.884850 7.125358 6.264160 9.745234 6.892266 42 H 7.638013 10.050832 9.621921 13.914190 10.608677 43 H 6.515191 8.777073 8.662183 13.614418 9.866040 44 H 3.376297 5.132741 5.001086 9.872153 6.121534 45 H 2.554505 3.921217 3.532262 8.118615 4.475736 46 H 2.763838 4.791493 4.182290 8.565357 5.077938 47 H 2.689290 4.480355 4.393034 9.430383 5.579092 48 H 3.434350 5.703665 5.399135 10.233644 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029656 9.069742 9.021350 7.911989 6.702082 27 C 8.692662 9.599119 9.350887 8.127898 7.044138 28 C 10.075416 10.981992 10.709317 9.464475 8.405343 29 C 10.838687 11.844914 11.698454 10.508246 9.367756 30 C 10.322942 11.429216 11.445690 10.350153 9.120516 31 C 8.969660 10.099867 10.177891 9.134807 7.873275 32 H 7.943697 8.392707 8.114957 7.343100 6.834506 33 H 9.099030 10.063879 10.120580 9.215989 8.158003 34 H 5.100217 5.994683 5.839509 4.721684 3.527344 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287170 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243308 9.035109 8.655636 7.380579 6.398150 42 H 11.915956 12.911123 12.735728 11.524932 10.406455 43 H 11.054715 12.213192 12.312601 11.262892 10.000611 44 H 7.088340 8.245432 8.554782 7.776756 6.540924 45 H 5.419357 6.517931 6.812138 6.091227 4.901711 46 H 6.433014 7.420052 7.299384 6.144387 4.914518 47 H 6.774096 7.930524 8.086619 7.124335 5.812837 48 H 7.825884 8.928164 8.927557 7.815992 6.534525 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615569 5.598568 6.415518 7.178341 7.192345 33 H 3.149602 3.674754 4.083377 4.072527 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100737 36 H 7.294783 8.305979 9.593717 10.024597 9.210831 37 H 8.335275 9.139540 10.509360 11.159037 10.518831 38 H 10.049164 10.624122 12.009218 12.842774 12.380969 39 H 8.133362 8.164134 9.446266 10.582478 10.566466 40 H 5.880856 6.106284 7.445000 8.456452 8.301224 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051899 45 H 3.459987 4.486505 5.711441 6.135508 5.431714 46 H 3.321367 3.651393 4.732270 5.437753 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460263 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028790 4.975171 0.000000 35 H 2.829672 7.117554 4.765314 3.473883 0.000000 36 H 7.851138 8.754374 8.538552 5.212287 5.205248 37 H 9.142089 8.406905 9.278316 5.630269 6.814943 38 H 11.035537 9.153088 10.906458 7.019319 8.938875 39 H 9.428668 7.389146 9.489484 5.009798 8.078520 40 H 7.113433 6.462202 7.567567 2.739458 5.624337 41 H 3.368912 5.261410 4.239407 3.170840 4.520489 42 H 3.389608 7.957993 4.839491 6.929728 6.060680 43 H 2.135774 7.981621 4.095749 6.552526 4.572885 44 H 2.807000 5.154148 2.675750 3.642080 2.556319 45 H 4.104642 4.599781 3.785858 2.555357 3.025014 46 H 4.245932 7.406778 6.246595 2.638695 3.062198 47 H 4.424135 8.587782 6.821960 3.869893 2.512084 48 H 3.062223 7.870172 5.725866 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305368 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301740 4.959170 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801037 10.081880 7.314890 5.415160 42 H 11.087598 12.242158 13.914293 11.557625 9.474984 43 H 9.723905 11.167435 13.133729 11.531402 9.223029 44 H 6.023355 7.103421 9.054727 8.290168 6.096504 45 H 4.826311 5.526105 7.338590 6.660531 4.587305 46 H 5.802901 6.868026 8.444694 6.372226 4.036908 47 H 5.371071 6.958174 8.858629 7.544332 5.157842 48 H 6.700411 8.105636 9.917239 8.081448 5.697070 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490493 6.392861 6.056016 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903236 4.822850 48 H 3.550729 5.128712 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507049955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000021 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2360 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000122 0.000000633 0.000000330 2 9 0.000000383 0.000001084 0.000000686 3 9 -0.000000393 0.000000422 -0.000000073 4 8 -0.000000135 -0.000000058 -0.000000073 5 7 0.000000826 -0.000000222 0.000000538 6 7 0.000000578 -0.000000496 0.000000193 7 7 0.000001050 -0.000000463 0.000000364 8 7 0.000000048 -0.000000083 0.000000055 9 7 -0.000000397 -0.000002139 -0.000001120 10 6 0.000000895 -0.000000826 0.000000362 11 6 0.000000644 -0.000000128 0.000000519 12 6 0.000000630 0.000000305 0.000000289 13 6 0.000000118 0.000000242 0.000000270 14 6 -0.000000069 0.000000621 0.000000113 15 6 -0.000000707 0.000000858 -0.000000057 16 6 -0.000000584 0.000000506 0.000000043 17 6 -0.000000001 0.000000237 -0.000000032 18 6 -0.000000137 -0.000000105 -0.000000068 19 6 -0.000000519 -0.000001651 -0.000001086 20 6 -0.000000199 -0.000000472 -0.000000479 21 6 -0.000000053 -0.000000763 -0.000000358 22 6 -0.000000192 -0.000001077 -0.000000551 23 6 -0.000000218 -0.000001411 -0.000000743 24 6 -0.000000485 -0.000001146 -0.000000753 25 6 -0.000000450 -0.000000679 -0.000000538 26 6 0.000000018 0.000000566 0.000000111 27 6 -0.000000179 0.000000371 0.000000059 28 6 -0.000000235 0.000000644 0.000000030 29 6 0.000000008 0.000000948 0.000000352 30 6 0.000000092 0.000001130 0.000000643 31 6 0.000000034 0.000000953 0.000000429 32 1 0.000001009 -0.000001113 0.000000208 33 1 0.000000943 0.000000251 0.000000703 34 1 -0.000000186 -0.000000071 -0.000000173 35 1 0.000000014 0.000001012 0.000000357 36 1 -0.000000051 0.000000218 0.000000048 37 1 0.000000087 -0.000000574 -0.000000147 38 1 -0.000000043 -0.000001262 -0.000000536 39 1 -0.000000603 -0.000001328 -0.000000963 40 1 -0.000000463 -0.000000644 -0.000000563 41 1 -0.000000338 0.000000121 -0.000000128 42 1 -0.000000092 0.000001124 0.000000392 43 1 0.000000233 0.000001435 0.000000735 44 1 0.000000580 0.000000434 0.000000650 45 1 0.000000483 0.000000034 0.000000317 46 1 -0.000000702 0.000000552 -0.000000256 47 1 -0.000000727 0.000001021 -0.000000077 48 1 -0.000000635 0.000000990 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000618 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 0.000000046 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -3.68D-11 DEPred=-2.06D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.61514130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00001 -0.00001 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00001 -0.00001 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.170786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976948 6.695876 2 9 0 -1.993769 10.815514 2.800095 3 9 0 2.388006 9.358652 -0.035176 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111588 11.204810 5.090110 6 7 0 2.123541 10.932239 5.938794 7 7 0 2.689377 12.625402 4.551744 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765746 4.211905 11.969812 10 6 0 3.042733 11.808908 5.576660 11 6 0 1.465903 12.211272 4.272133 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366641 7.119362 3.456404 16 6 0 -1.476257 7.894441 5.808790 17 6 0 -2.183984 7.277408 8.050789 18 6 0 -0.864779 7.031653 7.769281 19 6 0 2.980462 4.691935 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359786 10.059215 22 6 0 0.815424 5.786062 10.908555 23 6 0 2.015124 5.281618 10.386991 24 6 0 2.268608 5.359694 9.011271 25 6 0 1.327921 5.932785 8.170687 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185953 9.288721 1.978977 28 6 0 1.300800 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864032 6.076395 33 1 0 0.809917 12.608170 3.509858 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977890 4.142843 36 1 0 -2.733969 7.070126 8.957613 37 1 0 -1.029347 6.766346 10.479662 38 1 0 0.623669 5.733457 11.974788 39 1 0 3.196924 4.969037 8.608388 40 1 0 1.518717 5.986873 7.104744 41 1 0 1.958573 8.674414 2.424215 42 1 0 0.461074 10.822339 -0.974529 43 1 0 -1.567676 11.481689 0.370866 44 1 0 -0.941762 11.084260 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486056 6.498851 3.638389 47 1 0 -2.261372 6.517981 3.635953 48 1 0 -1.366074 7.427759 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241135 4.792784 0.000000 5 N 5.441709 3.878011 5.595186 2.844825 0.000000 6 N 5.932557 5.178542 6.183401 3.081119 1.348558 7 N 7.627052 5.317502 5.639355 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375932 9 N 9.342716 12.683192 13.134188 9.003074 10.162458 10 C 7.212738 5.836309 6.158338 4.061085 2.081102 11 C 6.590344 4.010532 5.247917 3.810309 1.344467 12 C 4.083896 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712524 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338466 19 C 8.183046 11.567434 12.235307 7.969154 9.163714 20 C 3.979620 7.630071 9.466301 4.743875 6.049290 21 C 4.695144 8.722177 10.823921 6.068075 7.047829 22 C 6.069150 9.946561 11.619022 6.954020 7.956434 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292587 9.301212 9.891620 5.598229 7.132992 25 C 4.977818 7.982350 8.955251 4.460294 6.109909 26 C 5.261052 2.372395 3.624049 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648300 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835694 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000490 6.911409 6.799200 4.784351 3.123217 33 H 6.770913 3.402652 5.061324 4.301728 2.134859 34 H 4.095729 4.775148 5.736866 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844085 37 H 4.418989 8.735079 11.356063 6.572390 7.302796 38 H 6.765739 10.809869 12.668629 7.976316 8.807528 39 H 7.118185 9.739654 9.728015 5.785083 7.457330 40 H 4.922087 7.360932 7.943740 3.609380 5.608151 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146277 2.310779 6.150718 3.359431 2.072050 45 H 3.494618 3.840855 6.765600 2.718809 2.043683 46 H 4.204254 4.648603 5.471177 2.622917 5.177452 47 H 3.462098 4.386234 6.569879 3.940319 5.954645 48 H 4.608885 3.467644 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443754 6.432124 0.000000 9 N 9.177848 11.268239 7.627241 0.000000 10 C 1.320834 1.357194 5.737811 9.955380 0.000000 11 C 2.201402 1.321580 5.663891 11.337257 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724266 15 C 5.734253 6.925859 3.169080 10.357259 6.777160 16 C 4.712076 6.427648 1.304425 8.888074 5.983160 17 C 6.031010 8.037039 2.305437 7.755986 7.346725 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245447 10.393308 6.482126 1.162500 9.107785 20 C 5.632260 7.869110 2.461145 5.389698 6.856530 21 C 6.549680 8.800982 3.730701 4.829858 7.730485 22 C 7.272746 9.523514 4.875030 3.508366 8.346537 23 C 7.192199 9.404035 5.085669 2.591194 8.173174 24 C 6.365094 8.535511 4.248330 3.508818 7.347665 25 C 5.532531 7.729258 2.867771 4.830918 6.648186 26 C 4.016762 4.363157 4.421262 11.334529 4.646427 27 C 4.388665 4.473573 5.177135 11.499834 4.768889 28 C 5.472386 5.046934 6.526385 12.812881 5.613632 29 C 6.164080 5.500205 7.201683 13.904156 6.285845 30 C 5.905939 5.406415 6.683359 13.777529 6.192899 31 C 4.901070 4.857245 5.358594 12.559019 5.422567 32 H 2.100242 2.150325 6.358953 9.661398 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040973 1.904534 8.155326 4.397418 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901057 8.926671 3.349461 7.712915 8.201048 37 H 6.922055 9.126755 4.072060 5.633705 8.127035 38 H 8.106181 10.337680 5.833589 3.491102 9.148717 39 H 6.621077 8.679510 4.888204 3.492273 7.483247 40 H 5.116825 7.208212 2.520876 5.645222 6.209167 41 H 4.180580 4.546511 4.919689 10.691037 4.575845 42 H 7.111252 6.225437 8.275001 14.905523 7.110299 43 H 6.702895 6.075386 7.445077 14.691177 6.961553 44 H 3.259875 3.955163 4.079742 10.964748 4.116327 45 H 2.521519 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985411 9.629151 6.663779 47 H 6.634471 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932349 4.175694 11.318304 6.976528 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479209 17 C 7.207144 4.782709 4.811488 3.912241 4.669197 18 C 6.670125 4.379779 4.263668 3.667413 4.342864 19 C 10.375931 8.958923 8.918262 8.913416 9.256382 20 C 7.387259 5.359607 5.275726 4.929671 5.473853 21 C 8.380388 6.405425 6.522586 6.142144 6.763100 22 C 9.260051 7.483844 7.588119 7.339695 7.878683 23 C 9.258144 7.670874 7.619601 7.537171 7.927589 24 C 8.369461 6.824730 6.587477 6.593315 6.867897 25 C 7.391695 5.626495 5.332374 5.231774 5.558155 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350736 4.392971 3.848370 4.420309 4.633898 31 C 3.659675 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904851 34 H 4.399747 2.662404 1.921861 2.469287 3.061165 35 H 4.898402 2.735572 2.167467 1.093475 2.153836 36 H 8.125517 5.740505 5.870768 4.948528 5.668802 37 H 8.625944 6.561981 6.816679 6.309089 7.040208 38 H 10.099621 8.346829 8.550958 8.270923 8.856914 39 H 8.616816 7.279889 6.927657 7.069042 7.210615 40 H 6.838831 5.136519 4.613807 4.607241 4.787296 41 H 4.020806 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697688 5.095531 5.347041 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280307 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853193 6.606902 11.479460 7.760304 32 H 6.769540 7.948966 7.063352 8.907650 7.160198 33 H 5.721094 7.615808 7.214210 11.288825 8.079670 34 H 2.422265 4.169646 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376300 5.132751 5.001089 9.872144 6.121533 45 H 2.554505 3.921226 3.532263 8.118606 4.475733 46 H 2.763839 4.791491 4.182294 8.565370 5.077944 47 H 2.689287 4.480346 4.393032 9.430391 5.579094 48 H 3.434350 5.703661 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069750 9.021349 7.911977 6.702070 27 C 8.692674 9.599129 9.350888 8.127888 7.044128 28 C 10.075428 10.982002 10.709318 9.464466 8.405334 29 C 10.838697 11.844923 11.698454 10.508237 9.367746 30 C 10.322951 11.429224 11.445689 10.350142 9.120505 31 C 8.969670 10.099874 10.177889 9.134795 7.873263 32 H 7.943715 8.392715 8.114927 7.343035 6.834447 33 H 9.099049 10.063891 10.120565 9.215950 8.157966 34 H 5.100228 5.994691 5.839508 4.721671 3.527329 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380569 6.398139 42 H 11.915966 12.911132 12.735728 11.524924 10.406446 43 H 11.054724 12.213198 12.312599 11.262881 10.000600 44 H 7.088357 8.245443 8.554775 7.776733 6.540900 45 H 5.419376 6.517943 6.812130 6.091201 4.901683 46 H 6.433015 7.420056 7.299396 6.144406 4.914536 47 H 6.774087 7.930519 8.086626 7.124353 5.812855 48 H 7.825884 8.928168 8.927566 7.816005 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615574 5.598575 6.415528 7.178351 7.192353 33 H 3.149596 3.674743 4.083366 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210832 37 H 8.335295 9.139561 10.509380 11.159057 10.518850 38 H 10.049179 10.624138 12.009234 12.842788 12.380982 39 H 8.133342 8.164115 9.446248 10.582460 10.566447 40 H 5.880833 6.106261 7.444980 8.456432 8.301204 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986981 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460270 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765314 3.473883 0.000000 36 H 7.851140 8.754379 8.538565 5.212289 5.205248 37 H 9.142109 8.406953 9.278360 5.630288 6.814950 38 H 11.035549 9.153117 10.906485 7.019331 8.938879 39 H 9.428649 7.389049 9.489424 5.009778 8.078515 40 H 7.113411 6.462112 7.567507 2.739426 5.624332 41 H 3.368912 5.261415 4.239394 3.170842 4.520487 42 H 3.389608 7.958004 4.839484 6.929729 6.060679 43 H 2.135774 7.981630 4.095751 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104640 4.599780 3.785859 2.555354 3.025009 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424134 8.587780 6.821958 3.869897 2.512087 48 H 3.062221 7.870175 5.725863 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305352 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763602 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314871 5.415136 42 H 11.087599 12.242177 13.914308 11.557609 9.474966 43 H 9.723906 11.167453 13.133741 11.531384 9.223010 44 H 6.023366 7.103457 9.054748 8.290131 6.096465 45 H 4.826321 5.526145 7.338613 6.660491 4.587258 46 H 5.802897 6.868022 8.444695 6.372250 4.036936 47 H 5.371060 6.958155 8.858618 7.544358 5.157873 48 H 6.700405 8.105633 9.917239 8.081466 5.697089 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530107 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392856 6.056012 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550731 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509719603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000013 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3104 1619. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000038 0.000000694 0.000000228 2 9 0.000000296 0.000001121 0.000000655 3 9 -0.000000374 0.000000436 -0.000000083 4 8 -0.000000134 -0.000000007 -0.000000115 5 7 0.000000547 -0.000000070 0.000000292 6 7 0.000000820 -0.000000655 0.000000304 7 7 0.000000962 -0.000000519 0.000000579 8 7 -0.000000317 0.000000118 -0.000000253 9 7 -0.000000419 -0.000002112 -0.000001130 10 6 0.000000918 -0.000000648 0.000000186 11 6 0.000001069 -0.000000037 0.000000516 12 6 0.000000365 0.000000082 0.000000455 13 6 -0.000000024 0.000000375 0.000000090 14 6 -0.000000236 0.000000659 0.000000198 15 6 -0.000000545 0.000000804 -0.000000070 16 6 0.000000080 0.000000408 0.000000093 17 6 -0.000000109 0.000000220 0.000000110 18 6 -0.000000164 -0.000000086 -0.000000154 19 6 -0.000000557 -0.000001673 -0.000001138 20 6 -0.000000206 -0.000000549 -0.000000288 21 6 -0.000000070 -0.000000680 -0.000000260 22 6 0.000000043 -0.000001182 -0.000000578 23 6 -0.000000324 -0.000001347 -0.000000720 24 6 -0.000000458 -0.000001201 -0.000000640 25 6 -0.000000321 -0.000000829 -0.000000599 26 6 0.000000001 0.000000556 0.000000296 27 6 -0.000000184 0.000000414 0.000000033 28 6 -0.000000206 0.000000578 0.000000156 29 6 -0.000000107 0.000000979 0.000000361 30 6 0.000000132 0.000001144 0.000000491 31 6 0.000000206 0.000000933 0.000000518 32 1 0.000000936 -0.000001104 0.000000185 33 1 0.000000860 0.000000196 0.000000684 34 1 -0.000000144 -0.000000169 -0.000000153 35 1 -0.000000035 0.000000868 0.000000375 36 1 0.000000015 0.000000193 0.000000112 37 1 0.000000071 -0.000000489 -0.000000174 38 1 -0.000000031 -0.000001219 -0.000000563 39 1 -0.000000656 -0.000001348 -0.000000967 40 1 -0.000000537 -0.000000608 -0.000000620 41 1 -0.000000271 0.000000096 -0.000000166 42 1 -0.000000096 0.000001122 0.000000403 43 1 0.000000237 0.000001427 0.000000745 44 1 0.000000660 0.000000474 0.000000581 45 1 0.000000519 0.000000035 0.000000380 46 1 -0.000000781 0.000000546 -0.000000284 47 1 -0.000000753 0.000001038 -0.000000071 48 1 -0.000000638 0.000001017 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000617 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 0.000000046 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 8.64D-12 DEPred=-1.17D-11 R=-7.38D-01 Trust test=-7.38D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.01348741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.353912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976957 6.695879 2 9 0 -1.993772 10.815505 2.800089 3 9 0 2.388020 9.358662 -0.035167 4 8 0 1.080974 8.426202 4.480685 5 7 0 1.111577 11.204818 5.090110 6 7 0 2.123533 10.932252 5.938791 7 7 0 2.689353 12.625426 4.551749 8 7 0 -0.489881 7.380820 6.490542 9 7 0 3.765738 4.211879 11.969804 10 6 0 3.042717 11.808930 5.576660 11 6 0 1.465883 12.211286 4.272137 12 6 0 -0.110289 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366629 7.119355 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277418 8.050793 18 6 0 -0.864776 7.031655 7.769282 19 6 0 2.980456 4.691915 11.259661 20 6 0 0.122772 6.436819 8.679321 21 6 0 -0.115438 6.359823 10.059220 22 6 0 0.815443 5.786093 10.908559 23 6 0 2.015120 5.281604 10.386987 24 6 0 2.268586 5.359643 9.011262 25 6 0 1.327901 5.932740 8.170679 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300810 9.718927 0.666422 29 6 0 0.337353 10.504869 0.054686 30 6 0 -0.781141 10.868670 0.796917 31 6 0 -0.894113 10.438529 2.108584 32 1 0 4.000717 11.864059 6.076394 33 1 0 0.809893 12.608182 3.509864 34 1 0 0.896690 7.978654 5.329824 35 1 0 -2.211441 8.977879 4.142838 36 1 0 -2.733961 7.070140 8.957620 37 1 0 -1.029308 6.766420 10.479671 38 1 0 0.623704 5.733518 11.974796 39 1 0 3.196886 4.968951 8.608373 40 1 0 1.518682 5.986801 7.104731 41 1 0 1.958582 8.674423 2.424223 42 1 0 0.461084 10.822338 -0.974527 43 1 0 -1.567674 11.481680 0.370861 44 1 0 -0.941772 11.084257 4.839887 45 1 0 -0.250791 10.109814 6.149149 46 1 0 -0.486043 6.498847 3.638395 47 1 0 -2.261359 6.517973 3.635949 48 1 0 -1.366057 7.427751 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916998 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441697 3.878009 5.595182 2.844827 0.000000 6 N 5.932548 5.178540 6.183390 3.081117 1.348558 7 N 7.627039 5.317498 5.639357 4.497267 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375939 9 N 9.342715 12.683198 13.134185 9.003076 10.162478 10 C 7.212728 5.836305 6.158331 4.061089 2.081102 11 C 6.590330 4.010529 5.247920 3.810316 1.344467 12 C 4.083884 3.009822 5.825650 2.419679 1.444906 13 C 4.031207 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712532 3.805993 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972453 5.920372 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969156 9.163732 20 C 3.979620 7.630073 9.466299 4.743874 6.049296 21 C 4.695146 8.722168 10.823908 6.068062 7.047808 22 C 6.069151 9.946555 11.619009 6.954009 7.956420 23 C 6.759136 10.210597 11.197444 6.756147 7.997359 24 C 6.292585 9.301226 9.891627 5.598244 7.133034 25 C 4.977815 7.982364 8.955261 4.460311 6.109951 26 C 5.261049 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670406 29 C 7.835692 3.614951 2.350978 4.946038 5.142455 30 C 6.922922 2.342220 3.607779 4.796172 4.703922 31 C 5.602602 1.352604 4.066224 3.684738 3.674165 32 H 8.000481 6.911406 6.799190 4.784354 3.123217 33 H 6.770897 3.402647 5.061335 4.301736 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242187 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447640 7.245055 10.599162 6.036189 6.844075 37 H 4.418992 8.735060 11.356041 6.572366 7.302749 38 H 6.765741 10.809857 12.668610 7.976298 8.807500 39 H 7.118183 9.739676 9.728032 5.785108 7.457394 40 H 4.922081 7.360955 7.943761 3.609416 5.608221 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364787 2.554701 4.507724 5.765582 5.433815 44 H 4.146262 2.310780 6.150719 3.359431 2.072049 45 H 3.494605 3.840857 6.765598 2.718808 2.043684 46 H 4.204261 4.648606 5.471182 2.622917 5.177454 47 H 3.462113 4.386234 6.569881 3.940318 5.954645 48 H 4.608893 3.467646 4.877598 3.358654 5.253397 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432134 0.000000 9 N 9.177873 11.268270 7.627240 0.000000 10 C 1.320834 1.357194 5.737821 9.955412 0.000000 11 C 2.201402 1.321580 5.663898 11.337281 2.085684 12 C 2.431923 3.599885 3.369583 10.035234 3.470370 13 C 3.293311 4.409503 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734252 6.925863 3.169075 10.357247 6.777162 16 C 4.712077 6.427649 1.304424 8.888072 5.983161 17 C 6.031005 8.037031 2.305437 7.755985 7.346719 18 C 5.243600 7.367131 1.377548 6.858366 6.549690 19 C 8.245470 10.393336 6.482125 1.162500 9.107814 20 C 5.632270 7.869120 2.461145 5.389697 6.856541 21 C 6.549659 8.800959 3.730698 4.829857 7.730463 22 C 7.272732 9.523500 4.875028 3.508365 8.346524 23 C 7.192219 9.404058 5.085668 2.591194 8.173199 24 C 6.365146 8.535567 4.248332 3.508817 7.347726 25 C 5.532582 7.729311 2.867774 4.830918 6.648243 26 C 4.016756 4.363158 4.421263 11.334531 4.646424 27 C 4.388657 4.473576 5.177135 11.499833 4.768884 28 C 5.472377 5.046935 6.526384 12.812880 5.613625 29 C 6.164072 5.500203 7.201683 13.904156 6.285838 30 C 5.905933 5.406411 6.683359 13.777532 6.192893 31 C 4.901065 4.857242 5.358595 12.559022 5.422562 32 H 2.100242 2.150325 6.358964 9.661437 1.081913 33 H 3.230183 2.148998 6.156230 12.280290 3.145784 34 H 3.255722 5.040985 1.904534 8.155327 4.397428 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901049 8.926659 3.349461 7.712911 8.201038 37 H 6.922005 9.126700 4.072054 5.633706 8.126981 38 H 8.106150 10.337647 5.833585 3.491101 9.148683 39 H 6.621156 8.679597 4.888207 3.492273 7.483339 40 H 5.116908 7.208296 2.520881 5.645223 6.209257 41 H 4.180573 4.546516 4.919688 10.691035 4.575843 42 H 7.111243 6.225434 8.275000 14.905523 7.110291 43 H 6.702889 6.075381 7.445078 14.691180 6.961547 44 H 3.259876 3.955161 4.079744 10.964759 4.116326 45 H 2.521521 4.186220 2.760638 9.208592 3.749924 46 H 5.635316 6.960771 2.985403 9.629136 6.663783 47 H 6.634472 7.915126 3.468622 10.540261 7.739109 48 H 6.076568 6.932351 4.175689 11.318291 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380383 1.552334 0.000000 14 C 4.787467 2.541542 1.563872 0.000000 15 C 5.883562 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207135 4.782700 4.811484 3.912242 4.669202 18 C 6.670125 4.379777 4.263666 3.667412 4.342863 19 C 10.375952 8.958933 8.918265 8.913415 9.256372 20 C 7.387266 5.359609 5.275726 4.929671 5.473849 21 C 8.380366 6.405406 6.522574 6.142140 6.763101 22 C 9.260037 7.483831 7.588110 7.339692 7.878682 23 C 9.258161 7.670882 7.619603 7.537169 7.927580 24 C 8.369508 6.824758 6.587492 6.593316 6.867883 25 C 7.391739 5.626524 5.332390 5.231776 5.558140 26 C 3.300001 2.514538 1.523586 2.534765 2.994773 27 C 3.725355 3.582786 2.532741 3.619714 3.661237 28 C 4.386375 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633900 31 C 3.659674 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586423 4.860492 5.904856 34 H 4.399757 2.662407 1.921862 2.469286 3.061160 35 H 4.898403 2.735574 2.167469 1.093475 2.153836 36 H 8.125505 5.740494 5.870764 4.948529 5.668808 37 H 8.625893 6.561941 6.816655 6.309082 7.040215 38 H 10.099590 8.346805 8.550943 8.270918 8.856916 39 H 8.616887 7.279932 6.927681 7.069045 7.210595 40 H 6.838904 5.136569 4.613838 4.607245 4.787273 41 H 4.020813 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056878 43 H 4.995472 5.073767 4.697688 5.095532 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175980 46 H 6.069894 4.220413 2.783239 2.168477 1.092511 47 H 6.834536 4.706896 3.511134 2.170070 1.092905 48 H 5.863173 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451105 2.423843 25 C 4.158133 3.762423 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280309 6.755401 27 C 4.868146 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545368 12.896816 9.538312 30 C 5.869250 8.214850 7.958866 12.718920 9.087940 31 C 4.528001 6.853191 6.606901 11.479463 7.760304 32 H 6.769542 7.948961 7.063357 8.907685 7.160211 33 H 5.721093 7.615796 7.214209 11.288844 8.079675 34 H 2.422263 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215283 6.603780 2.939297 37 H 4.825902 2.737486 2.728302 4.581502 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674493 3.407322 40 H 3.779972 4.033660 2.685930 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050831 9.621921 13.914190 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866040 44 H 3.376297 5.132740 5.001086 9.872153 6.121535 45 H 2.554504 3.921216 3.532261 8.118616 4.475736 46 H 2.763839 4.791494 4.182290 8.565356 5.077937 47 H 2.689290 4.480356 4.393034 9.430381 5.579092 48 H 3.434350 5.703666 5.399135 10.233643 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029655 9.069741 9.021350 7.911989 6.702083 27 C 8.692661 9.599118 9.350887 8.127899 7.044139 28 C 10.075415 10.981991 10.709316 9.464476 8.405344 29 C 10.838686 11.844913 11.698454 10.508247 9.367757 30 C 10.322941 11.429215 11.445690 10.350153 9.120516 31 C 8.969659 10.099866 10.177891 9.134808 7.873276 32 H 7.943692 8.392703 8.114956 7.343103 6.834509 33 H 9.099027 10.063877 10.120580 9.215991 8.158005 34 H 5.100216 5.994681 5.839509 4.721685 3.527345 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248908 5.272166 5.287169 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035108 8.655636 7.380580 6.398151 42 H 11.915955 12.911121 12.735728 11.524933 10.406456 43 H 11.054714 12.213191 12.312600 11.262893 10.000612 44 H 7.088338 8.245430 8.554783 7.776759 6.540926 45 H 5.419355 6.517929 6.812139 6.091230 4.901714 46 H 6.433014 7.420052 7.299383 6.144385 4.914516 47 H 6.774097 7.930524 8.086618 7.124333 5.812835 48 H 7.825884 8.928164 8.927556 7.815991 6.534524 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598569 6.415519 7.178342 7.192346 33 H 3.149602 3.674753 4.083376 4.072527 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024597 9.210830 37 H 8.335273 9.139538 10.509358 11.159035 10.518829 38 H 10.049163 10.624121 12.009216 12.842772 12.380967 39 H 8.133364 8.164136 9.446267 10.582479 10.566467 40 H 5.880859 6.106286 7.445002 8.456454 8.301226 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051899 45 H 3.459987 4.486505 5.711441 6.135508 5.431714 46 H 3.321367 3.651394 4.732270 5.437753 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460264 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028790 4.975171 0.000000 35 H 2.829672 7.117554 4.765314 3.473883 0.000000 36 H 7.851138 8.754371 8.538551 5.212286 5.205248 37 H 9.142087 8.406898 9.278311 5.630267 6.814942 38 H 11.035535 9.153081 10.906455 7.019317 8.938875 39 H 9.428670 7.389153 9.489488 5.009800 8.078521 40 H 7.113435 6.462209 7.567572 2.739461 5.624338 41 H 3.368912 5.261411 4.239406 3.170840 4.520489 42 H 3.389608 7.957994 4.839490 6.929728 6.060680 43 H 2.135774 7.981622 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675750 3.642080 2.556318 45 H 4.104641 4.599781 3.785858 2.555357 3.025014 46 H 4.245932 7.406778 6.246595 2.638695 3.062198 47 H 4.424135 8.587782 6.821960 3.869893 2.512084 48 H 3.062223 7.870172 5.725867 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305370 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801035 10.081878 7.314892 5.415163 42 H 11.087598 12.242156 13.914291 11.557626 9.474985 43 H 9.723905 11.167433 13.133728 11.531404 9.223031 44 H 6.023354 7.103418 9.054725 8.290171 6.096508 45 H 4.826309 5.526101 7.338588 6.660535 4.587310 46 H 5.802901 6.868027 8.444694 6.372224 4.036905 47 H 5.371072 6.958175 8.858629 7.544329 5.157839 48 H 6.700411 8.105636 9.917238 8.081447 5.697068 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986987 4.530109 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490493 6.392861 6.056016 4.762064 4.404352 47 H 4.891469 6.869916 5.981671 4.903236 4.822850 48 H 3.550729 5.128713 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507512579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000015 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000096 0.000000639 0.000000326 2 9 0.000000367 0.000001094 0.000000686 3 9 -0.000000394 0.000000423 -0.000000071 4 8 -0.000000132 -0.000000047 -0.000000072 5 7 0.000000801 -0.000000203 0.000000515 6 7 0.000000604 -0.000000506 0.000000199 7 7 0.000001039 -0.000000450 0.000000364 8 7 0.000000032 -0.000000082 0.000000060 9 7 -0.000000412 -0.000002127 -0.000001132 10 6 0.000000887 -0.000000837 0.000000366 11 6 0.000000681 -0.000000138 0.000000528 12 6 0.000000612 0.000000281 0.000000299 13 6 0.000000119 0.000000273 0.000000260 14 6 -0.000000085 0.000000618 0.000000113 15 6 -0.000000690 0.000000851 -0.000000058 16 6 -0.000000543 0.000000497 0.000000058 17 6 0.000000017 0.000000227 -0.000000031 18 6 -0.000000143 -0.000000104 -0.000000068 19 6 -0.000000380 -0.000001741 -0.000000966 20 6 -0.000000211 -0.000000472 -0.000000468 21 6 -0.000000075 -0.000000742 -0.000000382 22 6 -0.000000283 -0.000001040 -0.000000523 23 6 -0.000000245 -0.000001394 -0.000000752 24 6 -0.000000475 -0.000001135 -0.000000871 25 6 -0.000000466 -0.000000677 -0.000000558 26 6 0.000000016 0.000000558 0.000000138 27 6 -0.000000170 0.000000371 0.000000050 28 6 -0.000000233 0.000000641 0.000000034 29 6 -0.000000003 0.000000949 0.000000356 30 6 0.000000096 0.000001134 0.000000620 31 6 0.000000049 0.000000956 0.000000424 32 1 0.000001009 -0.000001112 0.000000205 33 1 0.000000932 0.000000250 0.000000696 34 1 -0.000000186 -0.000000080 -0.000000171 35 1 0.000000007 0.000001000 0.000000358 36 1 -0.000000039 0.000000220 0.000000044 37 1 0.000000095 -0.000000576 -0.000000155 38 1 -0.000000042 -0.000001265 -0.000000520 39 1 -0.000000588 -0.000001332 -0.000000963 40 1 -0.000000469 -0.000000637 -0.000000555 41 1 -0.000000332 0.000000117 -0.000000131 42 1 -0.000000093 0.000001124 0.000000395 43 1 0.000000235 0.000001434 0.000000738 44 1 0.000000585 0.000000436 0.000000645 45 1 0.000000490 0.000000035 0.000000321 46 1 -0.000000710 0.000000553 -0.000000258 47 1 -0.000000732 0.000001022 -0.000000076 48 1 -0.000000636 0.000000994 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000045 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= -2.41D-11 DEPred=-1.35D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.46093858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 -0.00000 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-0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.136331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695876 2 9 0 -1.993770 10.815513 2.800095 3 9 0 2.388007 9.358653 -0.035176 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111587 11.204810 5.090111 6 7 0 2.123540 10.932239 5.938794 7 7 0 2.689375 12.625403 4.551745 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765745 4.211904 11.969811 10 6 0 3.042731 11.808909 5.576661 11 6 0 1.465901 12.211272 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366640 7.119362 3.456404 16 6 0 -1.476257 7.894441 5.808789 17 6 0 -2.183983 7.277408 8.050789 18 6 0 -0.864779 7.031653 7.769281 19 6 0 2.980462 4.691934 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115457 6.359790 10.059215 22 6 0 0.815426 5.786066 10.908555 23 6 0 2.015124 5.281618 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327919 5.932781 8.170686 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864033 6.076396 33 1 0 0.809915 12.608170 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733969 7.070128 8.957614 37 1 0 -1.029344 6.766353 10.479662 38 1 0 0.623672 5.733463 11.974789 39 1 0 3.196921 4.969029 8.608387 40 1 0 1.518714 5.986866 7.104742 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481689 0.370866 44 1 0 -0.941763 11.084260 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486055 6.498851 3.638389 47 1 0 -2.261371 6.517980 3.635952 48 1 0 -1.366073 7.427759 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878011 5.595186 2.844825 0.000000 6 N 5.932556 5.178542 6.183400 3.081118 1.348558 7 N 7.627050 5.317502 5.639355 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375932 9 N 9.342716 12.683192 13.134188 9.003074 10.162458 10 C 7.212737 5.836308 6.158338 4.061085 2.081102 11 C 6.590342 4.010532 5.247917 3.810309 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567434 12.235306 7.969154 9.163714 20 C 3.979620 7.630071 9.466301 4.743874 6.049290 21 C 4.695144 8.722176 10.823920 6.068074 7.047826 22 C 6.069150 9.946560 11.619021 6.954018 7.956431 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292586 9.301213 9.891620 5.598230 7.132995 25 C 4.977818 7.982351 8.955252 4.460296 6.109912 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000489 6.911409 6.799199 4.784351 3.123217 33 H 6.770912 3.402651 5.061324 4.301728 2.134859 34 H 4.095729 4.775148 5.736866 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572388 7.302791 38 H 6.765739 10.809867 12.668627 7.976314 8.807524 39 H 7.118185 9.739656 9.728017 5.785085 7.457335 40 H 4.922086 7.360934 7.943743 3.609384 5.608157 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146275 2.310779 6.150718 3.359431 2.072050 45 H 3.494616 3.840855 6.765600 2.718809 2.043683 46 H 4.204255 4.648603 5.471177 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940319 5.954645 48 H 4.608885 3.467644 4.877599 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268240 7.627241 0.000000 10 C 1.320834 1.357194 5.737811 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337257 2.085684 12 C 2.431923 3.599884 3.369580 10.035223 3.470369 13 C 3.293312 4.409500 2.965169 10.001242 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169080 10.357258 6.777160 16 C 4.712076 6.427648 1.304425 8.888073 5.983160 17 C 6.031009 8.037038 2.305437 7.755986 7.346724 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245447 10.393309 6.482126 1.162500 9.107786 20 C 5.632260 7.869110 2.461145 5.389698 6.856530 21 C 6.549677 8.800978 3.730700 4.829857 7.730482 22 C 7.272743 9.523511 4.875030 3.508366 8.346534 23 C 7.192199 9.404036 5.085669 2.591194 8.173175 24 C 6.365097 8.535514 4.248331 3.508817 7.347669 25 C 5.532534 7.729262 2.867771 4.830918 6.648190 26 C 4.016761 4.363157 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768888 28 C 5.472385 5.046934 6.526385 12.812881 5.613631 29 C 6.164079 5.500205 7.201683 13.904156 6.285844 30 C 5.905939 5.406414 6.683359 13.777529 6.192898 31 C 4.901070 4.857245 5.358594 12.559019 5.422567 32 H 2.100242 2.150325 6.358954 9.661399 1.081913 33 H 3.230183 2.148998 6.156225 12.280269 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901056 8.926669 3.349461 7.712915 8.201046 37 H 6.922049 9.126749 4.072059 5.633705 8.127029 38 H 8.106177 10.337675 5.833588 3.491102 9.148712 39 H 6.621083 8.679517 4.888204 3.492273 7.483254 40 H 5.116832 7.208219 2.520877 5.645222 6.209174 41 H 4.180580 4.546511 4.919689 10.691037 4.575845 42 H 7.111252 6.225436 8.275001 14.905523 7.110298 43 H 6.702894 6.075386 7.445077 14.691176 6.961553 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985410 9.629150 6.663779 47 H 6.634471 7.915123 3.468625 10.540271 7.739107 48 H 6.076572 6.932349 4.175694 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669198 18 C 6.670125 4.379778 4.263667 3.667413 4.342864 19 C 10.375931 8.958923 8.918262 8.913416 9.256381 20 C 7.387259 5.359607 5.275725 4.929671 5.473853 21 C 8.380385 6.405423 6.522584 6.142143 6.763100 22 C 9.260048 7.483842 7.588118 7.339695 7.878683 23 C 9.258144 7.670874 7.619601 7.537170 7.927588 24 C 8.369465 6.824731 6.587478 6.593315 6.867896 25 C 7.391698 5.626498 5.332375 5.231774 5.558154 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420309 4.633898 31 C 3.659675 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399747 2.662404 1.921861 2.469287 3.061165 35 H 4.898402 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668802 37 H 8.625938 6.561977 6.816676 6.309088 7.040209 38 H 10.099616 8.346826 8.550956 8.270922 8.856914 39 H 8.616821 7.279892 6.927659 7.069042 7.210613 40 H 6.838837 5.136523 4.613810 4.607241 4.787294 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755402 27 C 4.868146 7.229714 6.544271 10.511037 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087940 31 C 4.528001 6.853192 6.606902 11.479460 7.760304 32 H 6.769540 7.948965 7.063352 8.907651 7.160198 33 H 5.721094 7.615806 7.214210 11.288825 8.079670 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407322 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745234 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614414 9.866039 44 H 3.376300 5.132749 5.001088 9.872143 6.121533 45 H 2.554505 3.921224 3.532263 8.118606 4.475733 46 H 2.763839 4.791491 4.182294 8.565369 5.077944 47 H 2.689288 4.480347 4.393032 9.430390 5.579094 48 H 3.434350 5.703661 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911978 6.702071 27 C 8.692673 9.599128 9.350888 8.127889 7.044129 28 C 10.075426 10.982001 10.709318 9.464467 8.405335 29 C 10.838696 11.844922 11.698454 10.508238 9.367747 30 C 10.322950 11.429223 11.445689 10.350143 9.120506 31 C 8.969668 10.099873 10.177889 9.134796 7.873264 32 H 7.943711 8.392712 8.114928 7.343040 6.834451 33 H 9.099046 10.063889 10.120565 9.215953 8.157969 34 H 5.100227 5.994690 5.839508 4.721672 3.527330 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655637 7.380570 6.398140 42 H 11.915965 12.911131 12.735728 11.524925 10.406447 43 H 11.054722 12.213197 12.312598 11.262882 10.000601 44 H 7.088354 8.245441 8.554775 7.776735 6.540902 45 H 5.419373 6.517941 6.812130 6.091202 4.901685 46 H 6.433015 7.420056 7.299396 6.144404 4.914535 47 H 6.774088 7.930519 8.086626 7.124351 5.812854 48 H 7.825884 8.928168 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178350 7.192353 33 H 3.149597 3.674744 4.083367 4.072520 3.594073 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509378 11.159054 10.518848 38 H 10.049177 10.624136 12.009232 12.842786 12.380980 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880835 6.106263 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986981 4.051897 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851140 8.754377 8.538563 5.212289 5.205248 37 H 9.142106 8.406946 9.278355 5.630286 6.814949 38 H 11.035547 9.153111 10.906481 7.019330 8.938878 39 H 9.428651 7.389057 9.489429 5.009779 8.078516 40 H 7.113414 6.462120 7.567513 2.739429 5.624333 41 H 3.368912 5.261415 4.239395 3.170842 4.520487 42 H 3.389608 7.958003 4.839484 6.929729 6.060679 43 H 2.135774 7.981629 4.095751 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104640 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512087 48 H 3.062222 7.870175 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314873 5.415139 42 H 11.087599 12.242175 13.914306 11.557610 9.474968 43 H 9.723906 11.167451 13.133739 11.531386 9.223012 44 H 6.023364 7.103453 9.054745 8.290134 6.096468 45 H 4.826319 5.526140 7.338610 6.660495 4.587262 46 H 5.802898 6.868023 8.444695 6.372248 4.036933 47 H 5.371061 6.958157 8.858619 7.544356 5.157870 48 H 6.700405 8.105633 9.917239 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550731 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510019220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000013 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000063 0.000000701 0.000000218 2 9 0.000000293 0.000001122 0.000000657 3 9 -0.000000373 0.000000436 -0.000000085 4 8 -0.000000135 -0.000000011 -0.000000118 5 7 0.000000536 -0.000000059 0.000000271 6 7 0.000000837 -0.000000655 0.000000317 7 7 0.000000948 -0.000000528 0.000000579 8 7 -0.000000349 0.000000123 -0.000000234 9 7 -0.000000505 -0.000002058 -0.000001209 10 6 0.000000921 -0.000000649 0.000000188 11 6 0.000001085 -0.000000026 0.000000517 12 6 0.000000352 0.000000073 0.000000462 13 6 -0.000000029 0.000000382 0.000000082 14 6 -0.000000240 0.000000665 0.000000195 15 6 -0.000000540 0.000000803 -0.000000071 16 6 0.000000126 0.000000398 0.000000100 17 6 -0.000000090 0.000000211 0.000000124 18 6 -0.000000135 -0.000000091 -0.000000172 19 6 -0.000000190 -0.000001899 -0.000000806 20 6 -0.000000210 -0.000000554 -0.000000272 21 6 -0.000000079 -0.000000664 -0.000000341 22 6 -0.000000155 -0.000001097 -0.000000516 23 6 -0.000000466 -0.000001261 -0.000000845 24 6 -0.000000436 -0.000001176 -0.000000865 25 6 -0.000000393 -0.000000796 -0.000000595 26 6 -0.000000003 0.000000559 0.000000297 27 6 -0.000000195 0.000000417 0.000000040 28 6 -0.000000201 0.000000572 0.000000162 29 6 -0.000000110 0.000000981 0.000000359 30 6 0.000000128 0.000001145 0.000000492 31 6 0.000000225 0.000000921 0.000000522 32 1 0.000000934 -0.000001104 0.000000185 33 1 0.000000859 0.000000192 0.000000684 34 1 -0.000000143 -0.000000170 -0.000000153 35 1 -0.000000038 0.000000866 0.000000374 36 1 0.000000015 0.000000193 0.000000111 37 1 0.000000088 -0.000000500 -0.000000167 38 1 -0.000000007 -0.000001238 -0.000000521 39 1 -0.000000612 -0.000001369 -0.000000948 40 1 -0.000000528 -0.000000613 -0.000000601 41 1 -0.000000269 0.000000096 -0.000000169 42 1 -0.000000096 0.000001122 0.000000401 43 1 0.000000236 0.000001427 0.000000745 44 1 0.000000664 0.000000477 0.000000578 45 1 0.000000520 0.000000035 0.000000380 46 1 -0.000000784 0.000000546 -0.000000285 47 1 -0.000000754 0.000001039 -0.000000070 48 1 -0.000000638 0.000001017 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000044 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= -4.55D-13 DEPred=-1.14D-11 R= 4.00D-02 Trust test= 4.00D-02 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.53768009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00001 0.00001 1.28128 D6 -0.82323 0.00000 0.00000 0.00001 0.00001 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00001 0.00001 1.54226 D18 -0.60329 0.00000 0.00000 0.00001 0.00001 -0.60328 D19 -2.64333 0.00000 0.00000 0.00001 0.00001 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.182072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976957 6.695879 2 9 0 -1.993772 10.815505 2.800089 3 9 0 2.388020 9.358662 -0.035167 4 8 0 1.080974 8.426203 4.480686 5 7 0 1.111577 11.204818 5.090110 6 7 0 2.123532 10.932252 5.938792 7 7 0 2.689353 12.625426 4.551749 8 7 0 -0.489881 7.380819 6.490542 9 7 0 3.765738 4.211879 11.969804 10 6 0 3.042716 11.808930 5.576661 11 6 0 1.465883 12.211286 4.272136 12 6 0 -0.110289 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366628 7.119355 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277418 8.050793 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980456 4.691914 11.259661 20 6 0 0.122772 6.436819 8.679321 21 6 0 -0.115438 6.359824 10.059220 22 6 0 0.815444 5.786094 10.908559 23 6 0 2.015120 5.281604 10.386987 24 6 0 2.268586 5.359641 9.011261 25 6 0 1.327901 5.932739 8.170678 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300810 9.718927 0.666422 29 6 0 0.337354 10.504869 0.054686 30 6 0 -0.781141 10.868670 0.796917 31 6 0 -0.894114 10.438529 2.108584 32 1 0 4.000716 11.864060 6.076395 33 1 0 0.809893 12.608182 3.509863 34 1 0 0.896690 7.978654 5.329824 35 1 0 -2.211441 8.977878 4.142838 36 1 0 -2.733961 7.070141 8.957620 37 1 0 -1.029307 6.766422 10.479671 38 1 0 0.623704 5.733519 11.974796 39 1 0 3.196885 4.968949 8.608373 40 1 0 1.518681 5.986799 7.104731 41 1 0 1.958582 8.674424 2.424223 42 1 0 0.461084 10.822338 -0.974527 43 1 0 -1.567674 11.481680 0.370861 44 1 0 -0.941772 11.084257 4.839887 45 1 0 -0.250791 10.109814 6.149149 46 1 0 -0.486043 6.498847 3.638395 47 1 0 -2.261359 6.517972 3.635950 48 1 0 -1.366057 7.427751 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916997 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441696 3.878009 5.595182 2.844827 0.000000 6 N 5.932547 5.178541 6.183391 3.081118 1.348558 7 N 7.627038 5.317498 5.639356 4.497267 2.190282 8 N 2.553689 5.261007 7.401287 2.756798 4.375939 9 N 9.342716 12.683198 13.134185 9.003077 10.162479 10 C 7.212727 5.836305 6.158332 4.061089 2.081102 11 C 6.590329 4.010529 5.247920 3.810316 1.344467 12 C 4.083883 3.009822 5.825650 2.419679 1.444906 13 C 4.031207 2.881971 4.878930 1.402647 2.495100 14 C 2.845561 3.002847 5.874924 2.437505 3.842947 15 C 3.712533 3.805993 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972453 5.920371 18 C 2.540604 6.347048 8.769553 4.067625 5.338466 19 C 8.183045 11.567440 12.235303 7.969156 9.163732 20 C 3.979620 7.630073 9.466299 4.743874 6.049296 21 C 4.695145 8.722168 10.823908 6.068061 7.047807 22 C 6.069151 9.946555 11.619009 6.954009 7.956420 23 C 6.759136 10.210597 11.197444 6.756147 7.997360 24 C 6.292585 9.301226 9.891628 5.598244 7.133035 25 C 4.977815 7.982364 8.955261 4.460312 6.109952 26 C 5.261049 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670406 29 C 7.835692 3.614951 2.350978 4.946038 5.142455 30 C 6.922922 2.342220 3.607779 4.796172 4.703922 31 C 5.602602 1.352604 4.066224 3.684738 3.674165 32 H 8.000480 6.911406 6.799191 4.784354 3.123217 33 H 6.770897 3.402647 5.061334 4.301735 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242187 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036188 6.844074 37 H 4.418992 8.735059 11.356041 6.572366 7.302747 38 H 6.765741 10.809857 12.668610 7.976298 8.807499 39 H 7.118183 9.739676 9.728033 5.785109 7.457396 40 H 4.922081 7.360956 7.943762 3.609417 5.608222 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111403 43 H 7.364787 2.554701 4.507724 5.765582 5.433815 44 H 4.146261 2.310780 6.150719 3.359431 2.072049 45 H 3.494604 3.840857 6.765598 2.718808 2.043684 46 H 4.204262 4.648606 5.471182 2.622917 5.177454 47 H 3.462113 4.386234 6.569881 3.940318 5.954645 48 H 4.608893 3.467646 4.877599 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432134 0.000000 9 N 9.177874 11.268271 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955413 0.000000 11 C 2.201402 1.321580 5.663898 11.337281 2.085684 12 C 2.431923 3.599885 3.369583 10.035235 3.470370 13 C 3.293311 4.409503 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724269 15 C 5.734252 6.925863 3.169075 10.357247 6.777162 16 C 4.712077 6.427649 1.304424 8.888073 5.983161 17 C 6.031004 8.037030 2.305437 7.755985 7.346718 18 C 5.243600 7.367131 1.377548 6.858367 6.549690 19 C 8.245471 10.393336 6.482126 1.162500 9.107815 20 C 5.632270 7.869120 2.461145 5.389698 6.856541 21 C 6.549658 8.800958 3.730698 4.829858 7.730462 22 C 7.272732 9.523499 4.875028 3.508366 8.346523 23 C 7.192219 9.404058 5.085668 2.591194 8.173199 24 C 6.365148 8.535568 4.248332 3.508818 7.347727 25 C 5.532583 7.729312 2.867774 4.830918 6.648244 26 C 4.016757 4.363158 4.421263 11.334531 4.646425 27 C 4.388657 4.473575 5.177135 11.499834 4.768885 28 C 5.472377 5.046935 6.526384 12.812880 5.613626 29 C 6.164072 5.500203 7.201683 13.904157 6.285838 30 C 5.905933 5.406411 6.683359 13.777532 6.192893 31 C 4.901065 4.857243 5.358595 12.559023 5.422563 32 H 2.100242 2.150325 6.358964 9.661437 1.081913 33 H 3.230183 2.148998 6.156230 12.280290 3.145784 34 H 3.255723 5.040985 1.904534 8.155328 4.397428 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901048 8.926658 3.349461 7.712912 8.201037 37 H 6.922003 9.126699 4.072054 5.633706 8.126979 38 H 8.106149 10.337645 5.833585 3.491102 9.148682 39 H 6.621158 8.679598 4.888207 3.492273 7.483341 40 H 5.116910 7.208298 2.520881 5.645223 6.209259 41 H 4.180573 4.546516 4.919688 10.691036 4.575843 42 H 7.111244 6.225434 8.275000 14.905523 7.110292 43 H 6.702890 6.075381 7.445078 14.691180 6.961547 44 H 3.259876 3.955161 4.079744 10.964760 4.116326 45 H 2.521521 4.186220 2.760639 9.208593 3.749924 46 H 5.635317 6.960770 2.985403 9.629135 6.663783 47 H 6.634472 7.915126 3.468621 10.540261 7.739109 48 H 6.076569 6.932351 4.175689 11.318291 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380383 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883562 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965573 2.518956 1.503253 2.479210 17 C 7.207134 4.782699 4.811484 3.912242 4.669202 18 C 6.670125 4.379777 4.263666 3.667412 4.342862 19 C 10.375952 8.958934 8.918266 8.913415 9.256372 20 C 7.387266 5.359609 5.275726 4.929671 5.473849 21 C 8.380365 6.405406 6.522573 6.142139 6.763101 22 C 9.260036 7.483831 7.588110 7.339692 7.878682 23 C 9.258161 7.670883 7.619603 7.537169 7.927580 24 C 8.369509 6.824758 6.587492 6.593316 6.867882 25 C 7.391740 5.626525 5.332390 5.231776 5.558140 26 C 3.300001 2.514538 1.523586 2.534765 2.994773 27 C 3.725355 3.582786 2.532741 3.619714 3.661237 28 C 4.386374 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633900 31 C 3.659674 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211449 6.628632 7.627906 33 H 1.081161 2.855710 3.586423 4.860491 5.904855 34 H 4.399757 2.662407 1.921862 2.469286 3.061160 35 H 4.898403 2.735574 2.167469 1.093475 2.153836 36 H 8.125504 5.740494 5.870764 4.948529 5.668808 37 H 8.625892 6.561940 6.816654 6.309081 7.040215 38 H 10.099589 8.346804 8.550942 8.270918 8.856916 39 H 8.616888 7.279933 6.927682 7.069045 7.210594 40 H 6.838905 5.136570 4.613838 4.607245 4.787272 41 H 4.020812 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056878 43 H 4.995472 5.073767 4.697688 5.095532 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175980 46 H 6.069893 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706896 3.511134 2.170070 1.092905 48 H 5.863173 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451106 2.423843 25 C 4.158133 3.762423 2.485270 3.716504 1.401838 26 C 3.860718 6.240574 5.748972 10.280309 6.755401 27 C 4.868146 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845201 8.738796 29 C 6.573675 8.983945 8.545367 12.896817 9.538312 30 C 5.869249 8.214850 7.958866 12.718920 9.087940 31 C 4.528001 6.853190 6.606901 11.479463 7.760304 32 H 6.769542 7.948960 7.063357 8.907685 7.160211 33 H 5.721092 7.615796 7.214209 11.288844 8.079675 34 H 2.422263 4.169643 3.154445 7.092793 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215283 6.603781 2.939297 37 H 4.825902 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066015 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407323 40 H 3.779972 4.033660 2.685930 4.590965 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050831 9.621921 13.914190 10.608676 43 H 6.515191 8.777073 8.662183 13.614418 9.866039 44 H 3.376297 5.132739 5.001086 9.872154 6.121535 45 H 2.554504 3.921215 3.532261 8.118617 4.475736 46 H 2.763839 4.791494 4.182290 8.565356 5.077937 47 H 2.689290 4.480356 4.393034 9.430381 5.579091 48 H 3.434350 5.703666 5.399135 10.233643 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029654 9.069740 9.021350 7.911990 6.702083 27 C 8.692661 9.599118 9.350887 8.127899 7.044140 28 C 10.075415 10.981991 10.709316 9.464476 8.405344 29 C 10.838686 11.844912 11.698454 10.508247 9.367757 30 C 10.322941 11.429215 11.445690 10.350154 9.120517 31 C 8.969659 10.099866 10.177891 9.134808 7.873276 32 H 7.943691 8.392701 8.114956 7.343104 6.834510 33 H 9.099027 10.063876 10.120580 9.215992 8.158006 34 H 5.100216 5.994681 5.839509 4.721685 3.527345 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248908 5.272166 5.287169 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035107 8.655636 7.380580 6.398151 42 H 11.915955 12.911121 12.735728 11.524933 10.406456 43 H 11.054714 12.213191 12.312600 11.262893 10.000612 44 H 7.088338 8.245430 8.554783 7.776759 6.540927 45 H 5.419354 6.517929 6.812139 6.091231 4.901715 46 H 6.433014 7.420052 7.299383 6.144385 4.914516 47 H 6.774097 7.930524 8.086618 7.124332 5.812835 48 H 7.825883 8.928164 8.927556 7.815990 6.534524 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615570 5.598570 6.415520 7.178342 7.192346 33 H 3.149601 3.674752 4.083374 4.072525 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294782 8.305979 9.593717 10.024597 9.210830 37 H 8.335272 9.139538 10.509357 11.159035 10.518829 38 H 10.049162 10.624120 12.009216 12.842772 12.380967 39 H 8.133365 8.164136 9.446268 10.582480 10.566468 40 H 5.880859 6.106286 7.445003 8.456454 8.301226 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051899 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321367 3.651394 4.732270 5.437753 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460265 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028790 4.975170 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851138 8.754370 8.538551 5.212286 5.205248 37 H 9.142087 8.406895 9.278310 5.630266 6.814942 38 H 11.035535 9.153080 10.906454 7.019316 8.938875 39 H 9.428670 7.389155 9.489489 5.009801 8.078521 40 H 7.113435 6.462211 7.567573 2.739462 5.624338 41 H 3.368912 5.261411 4.239405 3.170840 4.520489 42 H 3.389608 7.957995 4.839489 6.929728 6.060680 43 H 2.135774 7.981622 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675751 3.642080 2.556318 45 H 4.104641 4.599781 3.785858 2.555357 3.025014 46 H 4.245932 7.406778 6.246594 2.638695 3.062198 47 H 4.424135 8.587782 6.821960 3.869893 2.512084 48 H 3.062223 7.870173 5.725866 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305370 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959170 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801034 10.081878 7.314892 5.415163 42 H 11.087598 12.242156 13.914291 11.557627 9.474986 43 H 9.723905 11.167432 13.133727 11.531404 9.223031 44 H 6.023354 7.103417 9.054725 8.290172 6.096509 45 H 4.826308 5.526100 7.338587 6.660537 4.587311 46 H 5.802902 6.868027 8.444694 6.372223 4.036904 47 H 5.371072 6.958175 8.858629 7.544328 5.157837 48 H 6.700411 8.105636 9.917238 8.081446 5.697068 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986987 4.530109 0.000000 45 H 4.562538 7.194527 6.083158 1.772332 0.000000 46 H 3.490493 6.392861 6.056016 4.762064 4.404352 47 H 4.891469 6.869916 5.981672 4.903236 4.822850 48 H 3.550729 5.128713 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507394944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000013 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000000640 0.000000329 2 9 0.000000362 0.000001096 0.000000687 3 9 -0.000000399 0.000000424 -0.000000068 4 8 -0.000000133 -0.000000043 -0.000000073 5 7 0.000000803 -0.000000219 0.000000522 6 7 0.000000596 -0.000000499 0.000000175 7 7 0.000001056 -0.000000437 0.000000370 8 7 0.000000019 -0.000000081 0.000000052 9 7 -0.000000397 -0.000002134 -0.000001118 10 6 0.000000885 -0.000000843 0.000000373 11 6 0.000000679 -0.000000149 0.000000537 12 6 0.000000613 0.000000288 0.000000306 13 6 0.000000122 0.000000273 0.000000262 14 6 -0.000000092 0.000000626 0.000000109 15 6 -0.000000681 0.000000847 -0.000000057 16 6 -0.000000503 0.000000489 0.000000058 17 6 0.000000011 0.000000222 -0.000000022 18 6 -0.000000155 -0.000000090 -0.000000086 19 6 -0.000000499 -0.000001671 -0.000001074 20 6 -0.000000204 -0.000000480 -0.000000449 21 6 -0.000000058 -0.000000749 -0.000000378 22 6 -0.000000188 -0.000001085 -0.000000544 23 6 -0.000000241 -0.000001394 -0.000000746 24 6 -0.000000475 -0.000001148 -0.000000770 25 6 -0.000000455 -0.000000689 -0.000000538 26 6 0.000000009 0.000000561 0.000000152 27 6 -0.000000162 0.000000370 0.000000041 28 6 -0.000000226 0.000000639 0.000000033 29 6 -0.000000010 0.000000950 0.000000360 30 6 0.000000101 0.000001135 0.000000608 31 6 0.000000048 0.000000959 0.000000424 32 1 0.000001011 -0.000001111 0.000000202 33 1 0.000000923 0.000000252 0.000000688 34 1 -0.000000185 -0.000000083 -0.000000172 35 1 0.000000001 0.000000996 0.000000358 36 1 -0.000000034 0.000000220 0.000000041 37 1 0.000000088 -0.000000571 -0.000000153 38 1 -0.000000041 -0.000001264 -0.000000534 39 1 -0.000000602 -0.000001325 -0.000000957 40 1 -0.000000470 -0.000000633 -0.000000565 41 1 -0.000000329 0.000000115 -0.000000132 42 1 -0.000000093 0.000001123 0.000000397 43 1 0.000000236 0.000001432 0.000000740 44 1 0.000000583 0.000000436 0.000000640 45 1 0.000000491 0.000000035 0.000000320 46 1 -0.000000712 0.000000552 -0.000000258 47 1 -0.000000736 0.000001023 -0.000000074 48 1 -0.000000636 0.000000998 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000617 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 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 2.46D-11 DEPred=-1.18D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.35460290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.116380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976949 6.695876 2 9 0 -1.993770 10.815513 2.800095 3 9 0 2.388007 9.358654 -0.035175 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111587 11.204810 5.090111 6 7 0 2.123540 10.932240 5.938795 7 7 0 2.689374 12.625403 4.551746 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765745 4.211904 11.969811 10 6 0 3.042731 11.808909 5.576661 11 6 0 1.465901 12.211272 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366640 7.119361 3.456404 16 6 0 -1.476257 7.894440 5.808789 17 6 0 -2.183983 7.277409 8.050789 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980462 4.691934 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115457 6.359791 10.059215 22 6 0 0.815427 5.786067 10.908555 23 6 0 2.015124 5.281618 10.386991 24 6 0 2.268605 5.359688 9.011270 25 6 0 1.327918 5.932780 8.170685 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504870 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864033 6.076396 33 1 0 0.809915 12.608170 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070128 8.957614 37 1 0 -1.029343 6.766355 10.479663 38 1 0 0.623673 5.733466 11.974789 39 1 0 3.196920 4.969027 8.608387 40 1 0 1.518713 5.986864 7.104742 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822340 -0.974528 43 1 0 -1.567676 11.481689 0.370866 44 1 0 -0.941763 11.084259 4.839888 45 1 0 -0.250786 10.109812 6.149149 46 1 0 -0.486055 6.498851 3.638389 47 1 0 -2.261370 6.517980 3.635952 48 1 0 -1.366072 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595186 2.844825 0.000000 6 N 5.932555 5.178542 6.183400 3.081118 1.348558 7 N 7.627050 5.317502 5.639355 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375932 9 N 9.342716 12.683192 13.134188 9.003074 10.162459 10 C 7.212736 5.836308 6.158338 4.061085 2.081102 11 C 6.590342 4.010532 5.247917 3.810309 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567434 12.235306 7.969154 9.163714 20 C 3.979620 7.630071 9.466301 4.743874 6.049290 21 C 4.695144 8.722175 10.823919 6.068073 7.047825 22 C 6.069150 9.946559 11.619020 6.954018 7.956430 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292586 9.301213 9.891621 5.598231 7.132996 25 C 4.977818 7.982352 8.955253 4.460296 6.109913 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000488 6.911409 6.799199 4.784351 3.123217 33 H 6.770911 3.402651 5.061324 4.301728 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735076 11.356061 6.572387 7.302789 38 H 6.765739 10.809867 12.668627 7.976313 8.807523 39 H 7.118185 9.739656 9.728018 5.785085 7.457336 40 H 4.922086 7.360935 7.943743 3.609385 5.608159 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146274 2.310779 6.150718 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043683 46 H 4.204256 4.648603 5.471177 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268240 7.627241 0.000000 10 C 1.320834 1.357194 5.737811 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369580 10.035223 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357258 6.777160 16 C 4.712076 6.427648 1.304425 8.888074 5.983160 17 C 6.031008 8.037037 2.305437 7.755986 7.346724 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245447 10.393309 6.482126 1.162500 9.107786 20 C 5.632260 7.869110 2.461145 5.389698 6.856530 21 C 6.549676 8.800977 3.730700 4.829858 7.730481 22 C 7.272742 9.523510 4.875030 3.508366 8.346533 23 C 7.192199 9.404036 5.085669 2.591194 8.173175 24 C 6.365098 8.535515 4.248331 3.508818 7.347671 25 C 5.532535 7.729263 2.867771 4.830918 6.648191 26 C 4.016761 4.363157 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768888 28 C 5.472385 5.046934 6.526385 12.812881 5.613631 29 C 6.164079 5.500205 7.201683 13.904156 6.285844 30 C 5.905939 5.406414 6.683359 13.777529 6.192898 31 C 4.901070 4.857245 5.358594 12.559019 5.422567 32 H 2.100242 2.150325 6.358954 9.661399 1.081913 33 H 3.230183 2.148998 6.156225 12.280269 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901055 8.926668 3.349461 7.712915 8.201045 37 H 6.922047 9.126746 4.072059 5.633705 8.127026 38 H 8.106175 10.337674 5.833588 3.491102 9.148710 39 H 6.621085 8.679518 4.888204 3.492273 7.483256 40 H 5.116834 7.208221 2.520877 5.645223 6.209177 41 H 4.180580 4.546511 4.919689 10.691037 4.575845 42 H 7.111251 6.225436 8.275001 14.905523 7.110298 43 H 6.702894 6.075386 7.445077 14.691177 6.961553 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985410 9.629150 6.663779 47 H 6.634471 7.915123 3.468625 10.540271 7.739107 48 H 6.076572 6.932349 4.175693 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670124 4.379778 4.263667 3.667413 4.342864 19 C 10.375931 8.958923 8.918262 8.913416 9.256381 20 C 7.387258 5.359606 5.275725 4.929671 5.473853 21 C 8.380384 6.405422 6.522584 6.142143 6.763100 22 C 9.260047 7.483841 7.588118 7.339695 7.878683 23 C 9.258144 7.670874 7.619601 7.537170 7.927588 24 C 8.369465 6.824732 6.587478 6.593315 6.867896 25 C 7.391699 5.626498 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399747 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668803 37 H 8.625936 6.561975 6.816675 6.309088 7.040209 38 H 10.099615 8.346825 8.550956 8.270922 8.856914 39 H 8.616823 7.279893 6.927660 7.069042 7.210613 40 H 6.838839 5.136525 4.613811 4.607242 4.787293 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755401 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545368 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087939 31 C 4.528001 6.853192 6.606902 11.479460 7.760303 32 H 6.769540 7.948964 7.063352 8.907651 7.160197 33 H 5.721094 7.615806 7.214209 11.288825 8.079670 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745234 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614414 9.866039 44 H 3.376299 5.132748 5.001088 9.872143 6.121532 45 H 2.554505 3.921224 3.532262 8.118606 4.475733 46 H 2.763839 4.791492 4.182294 8.565369 5.077944 47 H 2.689288 4.480347 4.393033 9.430390 5.579094 48 H 3.434350 5.703662 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911978 6.702071 27 C 8.692672 9.599128 9.350888 8.127890 7.044129 28 C 10.075426 10.982001 10.709318 9.464468 8.405335 29 C 10.838696 11.844921 11.698454 10.508238 9.367748 30 C 10.322950 11.429222 11.445688 10.350143 9.120506 31 C 8.969668 10.099873 10.177889 9.134797 7.873264 32 H 7.943710 8.392711 8.114928 7.343041 6.834452 33 H 9.099045 10.063888 10.120565 9.215953 8.157970 34 H 5.100226 5.994689 5.839508 4.721673 3.527330 35 H 6.800812 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035118 8.655637 7.380571 6.398141 42 H 11.915965 12.911130 12.735728 11.524925 10.406447 43 H 11.054722 12.213197 12.312598 11.262883 10.000602 44 H 7.088353 8.245440 8.554775 7.776735 6.540902 45 H 5.419372 6.517940 6.812130 6.091203 4.901685 46 H 6.433015 7.420056 7.299395 6.144404 4.914534 47 H 6.774089 7.930519 8.086626 7.124350 5.812853 48 H 7.825884 8.928168 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178350 7.192353 33 H 3.149597 3.674744 4.083367 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159054 10.518847 38 H 10.049176 10.624136 12.009232 12.842786 12.380979 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986981 4.051897 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732265 5.437749 5.220765 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851139 8.754376 8.538563 5.212289 5.205248 37 H 9.142105 8.406944 9.278353 5.630285 6.814949 38 H 11.035547 9.153109 10.906479 7.019329 8.938878 39 H 9.428651 7.389059 9.489430 5.009780 8.078516 40 H 7.113414 6.462122 7.567514 2.739430 5.624333 41 H 3.368912 5.261415 4.239395 3.170842 4.520487 42 H 3.389608 7.958003 4.839484 6.929729 6.060679 43 H 2.135774 7.981629 4.095751 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104640 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512087 48 H 3.062222 7.870175 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081894 7.314873 5.415140 42 H 11.087598 12.242175 13.914305 11.557611 9.474968 43 H 9.723906 11.167450 13.133739 11.531386 9.223013 44 H 6.023364 7.103451 9.054744 8.290135 6.096470 45 H 4.826318 5.526138 7.338608 6.660496 4.587264 46 H 5.802898 6.868023 8.444695 6.372247 4.036933 47 H 5.371062 6.958158 8.858619 7.544355 5.157869 48 H 6.700406 8.105633 9.917239 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550731 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510101021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000057 0.000000699 0.000000214 2 9 0.000000297 0.000001119 0.000000653 3 9 -0.000000370 0.000000436 -0.000000089 4 8 -0.000000140 -0.000000011 -0.000000120 5 7 0.000000572 -0.000000063 0.000000285 6 7 0.000000805 -0.000000638 0.000000284 7 7 0.000000972 -0.000000503 0.000000566 8 7 -0.000000363 0.000000150 -0.000000283 9 7 -0.000000433 -0.000002102 -0.000001144 10 6 0.000000922 -0.000000676 0.000000214 11 6 0.000001039 -0.000000056 0.000000529 12 6 0.000000363 0.000000087 0.000000470 13 6 -0.000000035 0.000000389 0.000000074 14 6 -0.000000242 0.000000666 0.000000204 15 6 -0.000000538 0.000000801 -0.000000071 16 6 0.000000153 0.000000390 0.000000105 17 6 -0.000000125 0.000000221 0.000000131 18 6 -0.000000151 -0.000000088 -0.000000178 19 6 -0.000000542 -0.000001685 -0.000001123 20 6 -0.000000203 -0.000000557 -0.000000273 21 6 -0.000000073 -0.000000679 -0.000000247 22 6 0.000000056 -0.000001191 -0.000000583 23 6 -0.000000335 -0.000001339 -0.000000727 24 6 -0.000000459 -0.000001197 -0.000000631 25 6 -0.000000306 -0.000000837 -0.000000604 26 6 -0.000000002 0.000000559 0.000000294 27 6 -0.000000205 0.000000419 0.000000050 28 6 -0.000000196 0.000000564 0.000000173 29 6 -0.000000114 0.000000986 0.000000351 30 6 0.000000124 0.000001146 0.000000496 31 6 0.000000233 0.000000913 0.000000535 32 1 0.000000941 -0.000001098 0.000000184 33 1 0.000000862 0.000000195 0.000000679 34 1 -0.000000139 -0.000000170 -0.000000154 35 1 -0.000000038 0.000000862 0.000000374 36 1 0.000000015 0.000000188 0.000000122 37 1 0.000000065 -0.000000488 -0.000000174 38 1 -0.000000032 -0.000001222 -0.000000563 39 1 -0.000000655 -0.000001345 -0.000000966 40 1 -0.000000540 -0.000000603 -0.000000622 41 1 -0.000000269 0.000000097 -0.000000172 42 1 -0.000000095 0.000001122 0.000000398 43 1 0.000000234 0.000001428 0.000000744 44 1 0.000000667 0.000000475 0.000000575 45 1 0.000000520 0.000000036 0.000000375 46 1 -0.000000787 0.000000546 -0.000000286 47 1 -0.000000754 0.000001039 -0.000000071 48 1 -0.000000638 0.000001016 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000617 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 0.000000045 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 3.14D-11 DEPred=-1.12D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.56929384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 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D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05527 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80571 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77087 D66 1.34334 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0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.152952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976958 6.695879 2 9 0 -1.993772 10.815504 2.800088 3 9 0 2.388020 9.358662 -0.035167 4 8 0 1.080974 8.426203 4.480686 5 7 0 1.111576 11.204818 5.090110 6 7 0 2.123531 10.932253 5.938793 7 7 0 2.689353 12.625425 4.551749 8 7 0 -0.489881 7.380819 6.490541 9 7 0 3.765738 4.211878 11.969804 10 6 0 3.042716 11.808930 5.576662 11 6 0 1.465883 12.211286 4.272136 12 6 0 -0.110290 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366628 7.119355 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277419 8.050793 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980456 4.691914 11.259660 20 6 0 0.122772 6.436819 8.679321 21 6 0 -0.115437 6.359825 10.059220 22 6 0 0.815445 5.786094 10.908559 23 6 0 2.015121 5.281604 10.386986 24 6 0 2.268585 5.359641 9.011261 25 6 0 1.327901 5.932739 8.170678 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300810 9.718927 0.666422 29 6 0 0.337354 10.504869 0.054686 30 6 0 -0.781141 10.868670 0.796917 31 6 0 -0.894114 10.438529 2.108584 32 1 0 4.000715 11.864060 6.076397 33 1 0 0.809894 12.608181 3.509862 34 1 0 0.896690 7.978654 5.329824 35 1 0 -2.211441 8.977878 4.142838 36 1 0 -2.733961 7.070142 8.957620 37 1 0 -1.029306 6.766423 10.479672 38 1 0 0.623705 5.733520 11.974796 39 1 0 3.196884 4.968948 8.608372 40 1 0 1.518680 5.986798 7.104731 41 1 0 1.958582 8.674424 2.424223 42 1 0 0.461084 10.822338 -0.974527 43 1 0 -1.567674 11.481679 0.370861 44 1 0 -0.941773 11.084257 4.839886 45 1 0 -0.250792 10.109815 6.149149 46 1 0 -0.486043 6.498847 3.638395 47 1 0 -2.261358 6.517972 3.635950 48 1 0 -1.366057 7.427751 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916997 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441695 3.878009 5.595182 2.844826 0.000000 6 N 5.932546 5.178541 6.183392 3.081118 1.348558 7 N 7.627038 5.317499 5.639356 4.497266 2.190282 8 N 2.553689 5.261007 7.401287 2.756797 4.375939 9 N 9.342715 12.683198 13.134184 9.003076 10.162478 10 C 7.212726 5.836306 6.158332 4.061089 2.081102 11 C 6.590329 4.010530 5.247919 3.810315 1.344467 12 C 4.083882 3.009822 5.825650 2.419679 1.444906 13 C 4.031206 2.881971 4.878930 1.402647 2.495100 14 C 2.845561 3.002847 5.874924 2.437505 3.842947 15 C 3.712533 3.805993 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972452 5.920371 18 C 2.540604 6.347048 8.769553 4.067624 5.338465 19 C 8.183045 11.567440 12.235303 7.969156 9.163732 20 C 3.979620 7.630073 9.466299 4.743874 6.049296 21 C 4.695146 8.722168 10.823907 6.068061 7.047807 22 C 6.069151 9.946555 11.619008 6.954008 7.956419 23 C 6.759136 10.210597 11.197443 6.756147 7.997359 24 C 6.292585 9.301226 9.891628 5.598244 7.133036 25 C 4.977815 7.982365 8.955261 4.460312 6.109952 26 C 5.261049 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670407 29 C 7.835692 3.614951 2.350978 4.946038 5.142455 30 C 6.922922 2.342220 3.607779 4.796172 4.703922 31 C 5.602602 1.352604 4.066224 3.684738 3.674165 32 H 8.000479 6.911407 6.799192 4.784354 3.123217 33 H 6.770897 3.402648 5.061332 4.301735 2.134859 34 H 4.095725 4.775149 5.736865 0.977393 3.242187 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036188 6.844073 37 H 4.418992 8.735059 11.356040 6.572365 7.302746 38 H 6.765741 10.809857 12.668609 7.976298 8.807498 39 H 7.118182 9.739676 9.728033 5.785109 7.457396 40 H 4.922081 7.360956 7.943762 3.609418 5.608223 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364787 2.554701 4.507724 5.765582 5.433815 44 H 4.146261 2.310780 6.150718 3.359431 2.072049 45 H 3.494603 3.840857 6.765598 2.718808 2.043684 46 H 4.204262 4.648606 5.471182 2.622917 5.177454 47 H 3.462114 4.386234 6.569881 3.940318 5.954645 48 H 4.608894 3.467646 4.877599 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432133 0.000000 9 N 9.177874 11.268270 7.627240 0.000000 10 C 1.320834 1.357194 5.737821 9.955412 0.000000 11 C 2.201402 1.321580 5.663898 11.337281 2.085684 12 C 2.431923 3.599885 3.369584 10.035235 3.470370 13 C 3.293311 4.409503 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734252 6.925863 3.169075 10.357247 6.777162 16 C 4.712077 6.427648 1.304424 8.888072 5.983161 17 C 6.031003 8.037029 2.305437 7.755985 7.346717 18 C 5.243599 7.367130 1.377548 6.858366 6.549689 19 C 8.245470 10.393335 6.482125 1.162500 9.107814 20 C 5.632269 7.869119 2.461145 5.389697 6.856540 21 C 6.549656 8.800956 3.730698 4.829857 7.730460 22 C 7.272730 9.523498 4.875028 3.508365 8.346521 23 C 7.192219 9.404057 5.085668 2.591194 8.173198 24 C 6.365148 8.535568 4.248332 3.508817 7.347727 25 C 5.532584 7.729311 2.867774 4.830918 6.648243 26 C 4.016757 4.363158 4.421263 11.334531 4.646425 27 C 4.388658 4.473575 5.177135 11.499833 4.768885 28 C 5.472378 5.046935 6.526384 12.812880 5.613627 29 C 6.164073 5.500204 7.201683 13.904156 6.285839 30 C 5.905934 5.406412 6.683359 13.777532 6.192894 31 C 4.901066 4.857243 5.358595 12.559022 5.422563 32 H 2.100242 2.150325 6.358963 9.661436 1.081913 33 H 3.230183 2.148998 6.156230 12.280290 3.145784 34 H 3.255722 5.040985 1.904534 8.155327 4.397428 35 H 5.083013 6.122875 3.320554 10.940878 6.138149 36 H 6.901047 8.926657 3.349461 7.712911 8.201036 37 H 6.922001 9.126697 4.072054 5.633706 8.126977 38 H 8.106148 10.337644 5.833585 3.491101 9.148680 39 H 6.621159 8.679598 4.888207 3.492273 7.483341 40 H 5.116911 7.208298 2.520882 5.645223 6.209260 41 H 4.180574 4.546516 4.919688 10.691035 4.575844 42 H 7.111245 6.225435 8.275000 14.905523 7.110293 43 H 6.702890 6.075382 7.445078 14.691180 6.961548 44 H 3.259876 3.955161 4.079745 10.964760 4.116326 45 H 2.521521 4.186220 2.760639 9.208593 3.749924 46 H 5.635317 6.960770 2.985403 9.629135 6.663783 47 H 6.634472 7.915126 3.468621 10.540260 7.739109 48 H 6.076569 6.932351 4.175689 11.318291 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380383 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965573 2.518956 1.503253 2.479210 17 C 7.207134 4.782699 4.811484 3.912242 4.669202 18 C 6.670125 4.379777 4.263666 3.667412 4.342862 19 C 10.375952 8.958934 8.918265 8.913415 9.256371 20 C 7.387265 5.359609 5.275726 4.929671 5.473849 21 C 8.380364 6.405406 6.522573 6.142140 6.763101 22 C 9.260035 7.483831 7.588110 7.339692 7.878681 23 C 9.258161 7.670883 7.619603 7.537169 7.927579 24 C 8.369509 6.824759 6.587492 6.593316 6.867882 25 C 7.391740 5.626526 5.332391 5.231776 5.558140 26 C 3.300001 2.514538 1.523586 2.534765 2.994773 27 C 3.725354 3.582786 2.532741 3.619714 3.661237 28 C 4.386374 4.722949 3.806979 4.766706 4.653709 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633900 31 C 3.659674 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586422 4.860491 5.904855 34 H 4.399756 2.662408 1.921862 2.469286 3.061160 35 H 4.898403 2.735574 2.167469 1.093475 2.153836 36 H 8.125504 5.740493 5.870764 4.948529 5.668809 37 H 8.625891 6.561940 6.816654 6.309081 7.040215 38 H 10.099588 8.346804 8.550942 8.270918 8.856915 39 H 8.616888 7.279934 6.927682 7.069045 7.210594 40 H 6.838905 5.136571 4.613839 4.607245 4.787272 41 H 4.020812 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056878 43 H 4.995473 5.073767 4.697688 5.095532 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069893 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706896 3.511134 2.170070 1.092905 48 H 5.863173 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451105 2.423843 25 C 4.158133 3.762423 2.485271 3.716503 1.401838 26 C 3.860718 6.240574 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718920 9.087940 31 C 4.528001 6.853190 6.606901 11.479463 7.760304 32 H 6.769542 7.948959 7.063356 8.907684 7.160209 33 H 5.721092 7.615796 7.214208 11.288843 8.079675 34 H 2.422263 4.169642 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737487 2.728302 4.581502 2.162680 38 H 6.862874 5.066015 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407322 40 H 3.779972 4.033660 2.685930 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050831 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376297 5.132739 5.001086 9.872154 6.121535 45 H 2.554504 3.921215 3.532261 8.118617 4.475736 46 H 2.763839 4.791494 4.182290 8.565355 5.077937 47 H 2.689290 4.480356 4.393034 9.430380 5.579091 48 H 3.434350 5.703666 5.399135 10.233643 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029654 9.069740 9.021350 7.911990 6.702084 27 C 8.692661 9.599117 9.350887 8.127899 7.044140 28 C 10.075414 10.981990 10.709316 9.464476 8.405344 29 C 10.838685 11.844912 11.698454 10.508247 9.367757 30 C 10.322941 11.429215 11.445690 10.350154 9.120517 31 C 8.969659 10.099866 10.177891 9.134808 7.873276 32 H 7.943689 8.392699 8.114955 7.343104 6.834510 33 H 9.099026 10.063876 10.120580 9.215992 8.158006 34 H 5.100215 5.994681 5.839508 4.721685 3.527345 35 H 6.800810 8.069975 8.397360 7.540811 6.166304 36 H 2.928266 4.248908 5.272166 5.287169 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243306 9.035107 8.655635 7.380580 6.398151 42 H 11.915955 12.911121 12.735727 11.524933 10.406456 43 H 11.054714 12.213190 12.312600 11.262893 10.000612 44 H 7.088338 8.245430 8.554783 7.776760 6.540927 45 H 5.419354 6.517929 6.812140 6.091232 4.901716 46 H 6.433014 7.420052 7.299383 6.144384 4.914515 47 H 6.774097 7.930523 8.086617 7.124331 5.812834 48 H 7.825883 8.928164 8.927556 7.815990 6.534524 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615571 5.598571 6.415521 7.178344 7.192347 33 H 3.149601 3.674751 4.083373 4.072525 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294782 8.305979 9.593717 10.024597 9.210830 37 H 8.335272 9.139537 10.509357 11.159035 10.518828 38 H 10.049162 10.624120 12.009215 12.842771 12.380966 39 H 8.133365 8.164136 9.446268 10.582480 10.566468 40 H 5.880860 6.106287 7.445003 8.456454 8.301227 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321367 3.651394 4.732270 5.437753 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460265 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028790 4.975170 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851138 8.754368 8.538551 5.212286 5.205248 37 H 9.142087 8.406893 9.278310 5.630266 6.814942 38 H 11.035534 9.153077 10.906453 7.019316 8.938875 39 H 9.428671 7.389156 9.489489 5.009801 8.078521 40 H 7.113435 6.462212 7.567573 2.739463 5.624338 41 H 3.368912 5.261412 4.239403 3.170840 4.520489 42 H 3.389608 7.957996 4.839489 6.929728 6.060680 43 H 2.135774 7.981624 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675751 3.642081 2.556319 45 H 4.104641 4.599781 3.785858 2.555358 3.025013 46 H 4.245932 7.406778 6.246594 2.638695 3.062198 47 H 4.424135 8.587782 6.821960 3.869893 2.512084 48 H 3.062223 7.870173 5.725866 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305371 0.000000 38 H 4.707848 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801034 10.081877 7.314892 5.415164 42 H 11.087598 12.242156 13.914290 11.557627 9.474986 43 H 9.723905 11.167432 13.133727 11.531404 9.223031 44 H 6.023354 7.103417 9.054725 8.290173 6.096510 45 H 4.826308 5.526100 7.338587 6.660538 4.587313 46 H 5.802902 6.868027 8.444693 6.372222 4.036904 47 H 5.371073 6.958176 8.858629 7.544327 5.157837 48 H 6.700412 8.105636 9.917238 8.081445 5.697067 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530109 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490493 6.392861 6.056016 4.762064 4.404352 47 H 4.891469 6.869917 5.981672 4.903236 4.822850 48 H 3.550729 5.128713 4.541503 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507789257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2517 512. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000065 0.000000642 0.000000330 2 9 0.000000356 0.000001099 0.000000688 3 9 -0.000000401 0.000000424 -0.000000067 4 8 -0.000000132 -0.000000040 -0.000000073 5 7 0.000000795 -0.000000216 0.000000514 6 7 0.000000610 -0.000000505 0.000000189 7 7 0.000001046 -0.000000444 0.000000375 8 7 0.000000014 -0.000000088 0.000000064 9 7 -0.000000416 -0.000002122 -0.000001135 10 6 0.000000882 -0.000000839 0.000000364 11 6 0.000000695 -0.000000136 0.000000535 12 6 0.000000607 0.000000276 0.000000306 13 6 0.000000123 0.000000275 0.000000261 14 6 -0.000000092 0.000000627 0.000000109 15 6 -0.000000677 0.000000847 -0.000000057 16 6 -0.000000488 0.000000487 0.000000065 17 6 0.000000025 0.000000219 -0.000000029 18 6 -0.000000154 -0.000000093 -0.000000075 19 6 -0.000000365 -0.000001755 -0.000000954 20 6 -0.000000214 -0.000000476 -0.000000449 21 6 -0.000000080 -0.000000734 -0.000000397 22 6 -0.000000279 -0.000001044 -0.000000523 23 6 -0.000000256 -0.000001385 -0.000000751 24 6 -0.000000471 -0.000001134 -0.000000878 25 6 -0.000000471 -0.000000681 -0.000000560 26 6 0.000000009 0.000000560 0.000000159 27 6 -0.000000153 0.000000368 0.000000032 28 6 -0.000000232 0.000000642 0.000000034 29 6 -0.000000010 0.000000949 0.000000363 30 6 0.000000108 0.000001134 0.000000600 31 6 0.000000047 0.000000965 0.000000418 32 1 0.000001008 -0.000001112 0.000000200 33 1 0.000000923 0.000000250 0.000000689 34 1 -0.000000187 -0.000000085 -0.000000171 35 1 -0.000000002 0.000000995 0.000000357 36 1 -0.000000027 0.000000220 0.000000038 37 1 0.000000096 -0.000000574 -0.000000158 38 1 -0.000000041 -0.000001267 -0.000000517 39 1 -0.000000586 -0.000001331 -0.000000960 40 1 -0.000000473 -0.000000631 -0.000000556 41 1 -0.000000328 0.000000113 -0.000000132 42 1 -0.000000093 0.000001122 0.000000400 43 1 0.000000236 0.000001432 0.000000741 44 1 0.000000581 0.000000437 0.000000636 45 1 0.000000492 0.000000036 0.000000326 46 1 -0.000000713 0.000000552 -0.000000258 47 1 -0.000000738 0.000001023 -0.000000073 48 1 -0.000000636 0.000000999 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000617 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 0.000000044 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= -8.64D-12 DEPred=-1.15D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.42028095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54226 0.00000 0.00000 -0.00001 -0.00001 1.54225 D18 -0.60328 -0.00000 0.00000 -0.00001 -0.00001 -0.60329 D19 -2.64332 -0.00000 0.00000 -0.00001 -0.00001 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D30 0.92864 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05527 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80571 0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77087 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34333 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86644 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 0.00000 0.00000 0.00000 0.00000 3.10477 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87561 0.00000 0.00000 0.00003 0.00003 2.87564 D74 -0.26700 0.00000 0.00000 0.00003 0.00003 -0.26698 D75 -0.28153 0.00000 0.00000 0.00003 0.00003 -0.28150 D76 2.85903 0.00000 0.00000 0.00003 0.00003 2.85906 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13295 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.117555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976949 6.695877 2 9 0 -1.993770 10.815512 2.800095 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111587 11.204810 5.090111 6 7 0 2.123540 10.932240 5.938795 7 7 0 2.689374 12.625404 4.551746 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765745 4.211904 11.969811 10 6 0 3.042731 11.808909 5.576661 11 6 0 1.465901 12.211273 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366639 7.119361 3.456404 16 6 0 -1.476257 7.894440 5.808789 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980462 4.691934 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115456 6.359791 10.059215 22 6 0 0.815427 5.786067 10.908555 23 6 0 2.015124 5.281617 10.386990 24 6 0 2.268605 5.359687 9.011270 25 6 0 1.327918 5.932779 8.170685 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504870 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864033 6.076396 33 1 0 0.809915 12.608170 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070129 8.957614 37 1 0 -1.029342 6.766356 10.479663 38 1 0 0.623674 5.733467 11.974789 39 1 0 3.196919 4.969026 8.608386 40 1 0 1.518712 5.986863 7.104742 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461075 10.822340 -0.974528 43 1 0 -1.567676 11.481689 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250787 10.109812 6.149149 46 1 0 -0.486054 6.498851 3.638389 47 1 0 -2.261370 6.517980 3.635952 48 1 0 -1.366072 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595186 2.844825 0.000000 6 N 5.932555 5.178542 6.183400 3.081118 1.348558 7 N 7.627049 5.317502 5.639355 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683192 13.134188 9.003074 10.162459 10 C 7.212735 5.836308 6.158337 4.061085 2.081102 11 C 6.590341 4.010532 5.247917 3.810309 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567434 12.235306 7.969154 9.163714 20 C 3.979620 7.630071 9.466301 4.743874 6.049290 21 C 4.695144 8.722175 10.823919 6.068073 7.047825 22 C 6.069150 9.946559 11.619020 6.954018 7.956430 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292586 9.301213 9.891621 5.598231 7.132996 25 C 4.977818 7.982352 8.955253 4.460296 6.109914 26 C 5.261051 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000488 6.911409 6.799199 4.784351 3.123217 33 H 6.770911 3.402651 5.061324 4.301728 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286310 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844082 37 H 4.418989 8.735076 11.356060 6.572387 7.302788 38 H 6.765739 10.809867 12.668627 7.976313 8.807522 39 H 7.118185 9.739656 9.728018 5.785086 7.457337 40 H 4.922086 7.360935 7.943744 3.609385 5.608160 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146274 2.310779 6.150718 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043683 46 H 4.204256 4.648603 5.471177 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268240 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369580 10.035223 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712076 6.427648 1.304425 8.888073 5.983160 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245447 10.393309 6.482126 1.162500 9.107786 20 C 5.632260 7.869110 2.461145 5.389698 6.856530 21 C 6.549675 8.800977 3.730700 4.829858 7.730480 22 C 7.272741 9.523509 4.875030 3.508366 8.346532 23 C 7.192199 9.404036 5.085669 2.591194 8.173175 24 C 6.365099 8.535516 4.248331 3.508817 7.347671 25 C 5.532536 7.729263 2.867771 4.830918 6.648192 26 C 4.016761 4.363157 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499833 4.768888 28 C 5.472385 5.046934 6.526385 12.812881 5.613631 29 C 6.164079 5.500204 7.201683 13.904156 6.285844 30 C 5.905939 5.406414 6.683359 13.777529 6.192898 31 C 4.901070 4.857245 5.358594 12.559019 5.422567 32 H 2.100242 2.150325 6.358954 9.661400 1.081913 33 H 3.230183 2.148998 6.156225 12.280269 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901054 8.926668 3.349461 7.712915 8.201045 37 H 6.922046 9.126746 4.072059 5.633705 8.127025 38 H 8.106174 10.337673 5.833588 3.491102 9.148709 39 H 6.621086 8.679519 4.888204 3.492273 7.483257 40 H 5.116835 7.208222 2.520877 5.645222 6.209178 41 H 4.180580 4.546511 4.919689 10.691036 4.575845 42 H 7.111251 6.225436 8.275001 14.905523 7.110298 43 H 6.702894 6.075385 7.445077 14.691176 6.961553 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521519 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663779 47 H 6.634471 7.915123 3.468624 10.540271 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670124 4.379778 4.263667 3.667413 4.342864 19 C 10.375931 8.958923 8.918262 8.913416 9.256381 20 C 7.387258 5.359606 5.275725 4.929671 5.473853 21 C 8.380384 6.405422 6.522584 6.142143 6.763100 22 C 9.260047 7.483841 7.588117 7.339694 7.878683 23 C 9.258144 7.670874 7.619601 7.537170 7.927588 24 C 8.369466 6.824732 6.587478 6.593315 6.867896 25 C 7.391699 5.626498 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399747 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625935 6.561975 6.816675 6.309088 7.040209 38 H 10.099614 8.346824 8.550955 8.270922 8.856914 39 H 8.616823 7.279894 6.927660 7.069042 7.210612 40 H 6.838840 5.136525 4.613811 4.607242 4.787293 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755401 27 C 4.868146 7.229714 6.544271 10.511037 7.359233 28 C 6.122481 8.522539 7.896951 11.845201 8.738798 29 C 6.573676 8.983946 8.545368 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087939 31 C 4.528001 6.853192 6.606902 11.479460 7.760303 32 H 6.769540 7.948964 7.063351 8.907651 7.160197 33 H 5.721094 7.615805 7.214209 11.288825 8.079670 34 H 2.422265 4.169645 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407322 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745234 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614414 9.866039 44 H 3.376299 5.132748 5.001088 9.872143 6.121532 45 H 2.554505 3.921223 3.532262 8.118606 4.475733 46 H 2.763839 4.791492 4.182294 8.565369 5.077944 47 H 2.689288 4.480347 4.393033 9.430390 5.579093 48 H 3.434350 5.703662 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692672 9.599128 9.350888 8.127890 7.044129 28 C 10.075426 10.982001 10.709318 9.464468 8.405335 29 C 10.838695 11.844921 11.698454 10.508238 9.367748 30 C 10.322950 11.429222 11.445688 10.350143 9.120506 31 C 8.969668 10.099873 10.177889 9.134797 7.873264 32 H 7.943709 8.392711 8.114928 7.343041 6.834453 33 H 9.099045 10.063887 10.120565 9.215954 8.157970 34 H 5.100226 5.994689 5.839507 4.721673 3.527331 35 H 6.800812 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243318 9.035118 8.655637 7.380571 6.398141 42 H 11.915965 12.911130 12.735728 11.524925 10.406447 43 H 11.054722 12.213197 12.312598 11.262883 10.000602 44 H 7.088353 8.245440 8.554775 7.776735 6.540903 45 H 5.419372 6.517939 6.812130 6.091203 4.901686 46 H 6.433015 7.420056 7.299395 6.144403 4.914534 47 H 6.774089 7.930519 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178350 7.192352 33 H 3.149597 3.674744 4.083366 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159053 10.518847 38 H 10.049176 10.624135 12.009231 12.842785 12.380979 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880837 6.106264 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051897 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220765 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851139 8.754376 8.538562 5.212289 5.205248 37 H 9.142105 8.406943 9.278352 5.630285 6.814949 38 H 11.035546 9.153109 10.906479 7.019329 8.938878 39 H 9.428651 7.389061 9.489431 5.009780 8.078516 40 H 7.113415 6.462124 7.567515 2.739431 5.624333 41 H 3.368912 5.261415 4.239395 3.170842 4.520487 42 H 3.389608 7.958003 4.839484 6.929729 6.060679 43 H 2.135774 7.981629 4.095751 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104640 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870175 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472512 0.000000 41 H 8.202377 8.801054 10.081894 7.314874 5.415140 42 H 11.087598 12.242174 13.914305 11.557611 9.474969 43 H 9.723905 11.167449 13.133739 11.531387 9.223013 44 H 6.023363 7.103450 9.054743 8.290136 6.096470 45 H 4.826318 5.526138 7.338608 6.660496 4.587264 46 H 5.802898 6.868023 8.444695 6.372247 4.036932 47 H 5.371062 6.958158 8.858619 7.544354 5.157869 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869917 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510251473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3099 1629. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2404 71. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000070 0.000000704 0.000000205 2 9 0.000000294 0.000001120 0.000000655 3 9 -0.000000368 0.000000435 -0.000000092 4 8 -0.000000139 -0.000000013 -0.000000124 5 7 0.000000546 -0.000000054 0.000000260 6 7 0.000000831 -0.000000650 0.000000314 7 7 0.000000948 -0.000000528 0.000000576 8 7 -0.000000391 0.000000155 -0.000000272 9 7 -0.000000514 -0.000002052 -0.000001217 10 6 0.000000927 -0.000000654 0.000000195 11 6 0.000001074 -0.000000029 0.000000524 12 6 0.000000345 0.000000072 0.000000472 13 6 -0.000000042 0.000000392 0.000000065 14 6 -0.000000245 0.000000671 0.000000207 15 6 -0.000000535 0.000000800 -0.000000070 16 6 0.000000183 0.000000381 0.000000107 17 6 -0.000000110 0.000000215 0.000000139 18 6 -0.000000122 -0.000000096 -0.000000183 19 6 -0.000000191 -0.000001900 -0.000000806 20 6 -0.000000205 -0.000000560 -0.000000262 21 6 -0.000000078 -0.000000666 -0.000000322 22 6 -0.000000135 -0.000001108 -0.000000524 23 6 -0.000000474 -0.000001255 -0.000000849 24 6 -0.000000441 -0.000001174 -0.000000848 25 6 -0.000000373 -0.000000807 -0.000000598 26 6 -0.000000003 0.000000562 0.000000294 27 6 -0.000000215 0.000000422 0.000000057 28 6 -0.000000192 0.000000560 0.000000177 29 6 -0.000000115 0.000000988 0.000000347 30 6 0.000000120 0.000001147 0.000000498 31 6 0.000000248 0.000000903 0.000000541 32 1 0.000000936 -0.000001101 0.000000186 33 1 0.000000861 0.000000190 0.000000682 34 1 -0.000000138 -0.000000172 -0.000000151 35 1 -0.000000039 0.000000860 0.000000374 36 1 0.000000013 0.000000188 0.000000123 37 1 0.000000082 -0.000000498 -0.000000168 38 1 -0.000000009 -0.000001239 -0.000000523 39 1 -0.000000614 -0.000001366 -0.000000948 40 1 -0.000000530 -0.000000608 -0.000000604 41 1 -0.000000268 0.000000097 -0.000000174 42 1 -0.000000095 0.000001122 0.000000396 43 1 0.000000233 0.000001429 0.000000743 44 1 0.000000671 0.000000479 0.000000575 45 1 0.000000522 0.000000036 0.000000377 46 1 -0.000000789 0.000000547 -0.000000287 47 1 -0.000000754 0.000001039 -0.000000071 48 1 -0.000000638 0.000001016 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000618 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 0.000000045 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= -5.78D-11 DEPred=-1.12D-11 R= 5.17D+00 Trust test= 5.17D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.42241554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00001 0.00001 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.104561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976958 6.695879 2 9 0 -1.993772 10.815504 2.800088 3 9 0 2.388020 9.358662 -0.035167 4 8 0 1.080974 8.426203 4.480686 5 7 0 1.111576 11.204819 5.090110 6 7 0 2.123531 10.932253 5.938793 7 7 0 2.689353 12.625425 4.551749 8 7 0 -0.489881 7.380820 6.490542 9 7 0 3.765738 4.211878 11.969804 10 6 0 3.042716 11.808931 5.576662 11 6 0 1.465883 12.211286 4.272136 12 6 0 -0.110290 10.434041 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366628 7.119355 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277419 8.050793 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980456 4.691913 11.259660 20 6 0 0.122772 6.436819 8.679321 21 6 0 -0.115437 6.359824 10.059220 22 6 0 0.815444 5.786094 10.908559 23 6 0 2.015121 5.281604 10.386986 24 6 0 2.268585 5.359641 9.011261 25 6 0 1.327901 5.932739 8.170678 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300810 9.718927 0.666422 29 6 0 0.337354 10.504868 0.054686 30 6 0 -0.781141 10.868669 0.796917 31 6 0 -0.894114 10.438528 2.108584 32 1 0 4.000715 11.864061 6.076397 33 1 0 0.809894 12.608180 3.509862 34 1 0 0.896690 7.978654 5.329824 35 1 0 -2.211441 8.977878 4.142838 36 1 0 -2.733961 7.070142 8.957620 37 1 0 -1.029307 6.766422 10.479671 38 1 0 0.623705 5.733520 11.974796 39 1 0 3.196884 4.968948 8.608372 40 1 0 1.518681 5.986798 7.104731 41 1 0 1.958582 8.674424 2.424223 42 1 0 0.461084 10.822338 -0.974527 43 1 0 -1.567674 11.481679 0.370861 44 1 0 -0.941773 11.084257 4.839886 45 1 0 -0.250792 10.109815 6.149149 46 1 0 -0.486042 6.498847 3.638395 47 1 0 -2.261358 6.517972 3.635950 48 1 0 -1.366057 7.427751 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916997 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792784 0.000000 5 N 5.441695 3.878009 5.595182 2.844826 0.000000 6 N 5.932546 5.178541 6.183392 3.081118 1.348558 7 N 7.627038 5.317499 5.639356 4.497266 2.190282 8 N 2.553689 5.261007 7.401287 2.756797 4.375939 9 N 9.342716 12.683198 13.134185 9.003076 10.162479 10 C 7.212726 5.836306 6.158333 4.061089 2.081102 11 C 6.590329 4.010529 5.247919 3.810315 1.344467 12 C 4.083882 3.009822 5.825650 2.419679 1.444906 13 C 4.031206 2.881971 4.878930 1.402647 2.495100 14 C 2.845561 3.002847 5.874924 2.437505 3.842947 15 C 3.712533 3.805993 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972452 5.920371 18 C 2.540604 6.347048 8.769553 4.067624 5.338466 19 C 8.183045 11.567440 12.235303 7.969156 9.163733 20 C 3.979620 7.630073 9.466299 4.743874 6.049296 21 C 4.695145 8.722168 10.823907 6.068061 7.047807 22 C 6.069151 9.946555 11.619009 6.954008 7.956420 23 C 6.759136 10.210597 11.197443 6.756147 7.997360 24 C 6.292585 9.301226 9.891627 5.598244 7.133036 25 C 4.977815 7.982365 8.955261 4.460312 6.109953 26 C 5.261049 2.372395 3.624050 2.357579 3.009880 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670407 29 C 7.835692 3.614951 2.350978 4.946038 5.142455 30 C 6.922922 2.342220 3.607779 4.796172 4.703922 31 C 5.602602 1.352604 4.066224 3.684738 3.674165 32 H 8.000479 6.911407 6.799192 4.784354 3.123217 33 H 6.770897 3.402648 5.061331 4.301734 2.134859 34 H 4.095725 4.775149 5.736865 0.977393 3.242187 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245054 10.599162 6.036188 6.844073 37 H 4.418992 8.735059 11.356040 6.572365 7.302747 38 H 6.765741 10.809857 12.668610 7.976298 8.807498 39 H 7.118183 9.739676 9.728033 5.785109 7.457396 40 H 4.922081 7.360956 7.943762 3.609417 5.608223 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364787 2.554701 4.507724 5.765582 5.433815 44 H 4.146261 2.310780 6.150718 3.359431 2.072049 45 H 3.494603 3.840857 6.765598 2.718808 2.043684 46 H 4.204262 4.648606 5.471182 2.622917 5.177454 47 H 3.462114 4.386234 6.569881 3.940318 5.954645 48 H 4.608894 3.467646 4.877599 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432133 0.000000 9 N 9.177874 11.268271 7.627241 0.000000 10 C 1.320834 1.357194 5.737821 9.955413 0.000000 11 C 2.201402 1.321580 5.663898 11.337281 2.085684 12 C 2.431923 3.599885 3.369584 10.035235 3.470370 13 C 3.293311 4.409502 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724269 15 C 5.734253 6.925862 3.169075 10.357247 6.777162 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031003 8.037029 2.305437 7.755985 7.346717 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245471 10.393336 6.482126 1.162500 9.107815 20 C 5.632269 7.869119 2.461145 5.389698 6.856541 21 C 6.549657 8.800957 3.730698 4.829858 7.730460 22 C 7.272731 9.523498 4.875028 3.508366 8.346522 23 C 7.192219 9.404058 5.085668 2.591194 8.173199 24 C 6.365148 8.535568 4.248332 3.508818 7.347727 25 C 5.532584 7.729311 2.867774 4.830918 6.648244 26 C 4.016758 4.363158 4.421263 11.334531 4.646425 27 C 4.388658 4.473575 5.177135 11.499833 4.768885 28 C 5.472379 5.046934 6.526384 12.812880 5.613627 29 C 6.164074 5.500203 7.201683 13.904157 6.285839 30 C 5.905934 5.406412 6.683359 13.777532 6.192894 31 C 4.901066 4.857243 5.358595 12.559023 5.422564 32 H 2.100242 2.150325 6.358964 9.661437 1.081913 33 H 3.230183 2.148998 6.156230 12.280290 3.145784 34 H 3.255723 5.040984 1.904534 8.155328 4.397428 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901047 8.926657 3.349461 7.712912 8.201036 37 H 6.922002 9.126698 4.072054 5.633706 8.126977 38 H 8.106148 10.337645 5.833585 3.491102 9.148680 39 H 6.621159 8.679598 4.888207 3.492273 7.483342 40 H 5.116911 7.208298 2.520881 5.645223 6.209260 41 H 4.180574 4.546515 4.919688 10.691035 4.575844 42 H 7.111245 6.225434 8.275000 14.905523 7.110293 43 H 6.702890 6.075382 7.445078 14.691180 6.961548 44 H 3.259876 3.955161 4.079745 10.964761 4.116326 45 H 2.521521 4.186220 2.760639 9.208594 3.749924 46 H 5.635317 6.960770 2.985403 9.629135 6.663783 47 H 6.634472 7.915126 3.468621 10.540260 7.739109 48 H 6.076569 6.932350 4.175689 11.318291 6.976526 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965573 2.518956 1.503253 2.479210 17 C 7.207134 4.782699 4.811484 3.912242 4.669202 18 C 6.670125 4.379777 4.263666 3.667412 4.342862 19 C 10.375952 8.958935 8.918266 8.913415 9.256371 20 C 7.387265 5.359610 5.275726 4.929671 5.473849 21 C 8.380365 6.405406 6.522573 6.142139 6.763101 22 C 9.260036 7.483831 7.588110 7.339692 7.878681 23 C 9.258161 7.670883 7.619603 7.537169 7.927579 24 C 8.369509 6.824759 6.587492 6.593316 6.867882 25 C 7.391740 5.626526 5.332391 5.231776 5.558139 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725354 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633900 31 C 3.659674 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586422 4.860491 5.904855 34 H 4.399756 2.662408 1.921862 2.469286 3.061160 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125504 5.740493 5.870764 4.948529 5.668809 37 H 8.625892 6.561940 6.816654 6.309081 7.040214 38 H 10.099589 8.346805 8.550942 8.270918 8.856915 39 H 8.616888 7.279934 6.927682 7.069045 7.210594 40 H 6.838905 5.136571 4.613839 4.607245 4.787272 41 H 4.020811 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056878 43 H 4.995472 5.073767 4.697688 5.095532 5.347044 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732751 4.175980 46 H 6.069893 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706896 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451106 2.423843 25 C 4.158133 3.762423 2.485270 3.716504 1.401838 26 C 3.860718 6.240574 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896817 9.538312 30 C 5.869249 8.214850 7.958866 12.718920 9.087940 31 C 4.528001 6.853190 6.606901 11.479463 7.760304 32 H 6.769542 7.948959 7.063356 8.907685 7.160210 33 H 5.721092 7.615796 7.214209 11.288844 8.079675 34 H 2.422263 4.169642 3.154445 7.092793 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066015 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407323 40 H 3.779972 4.033660 2.685930 4.590965 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050831 9.621921 13.914190 10.608676 43 H 6.515191 8.777073 8.662183 13.614418 9.866039 44 H 3.376297 5.132739 5.001086 9.872155 6.121535 45 H 2.554504 3.921215 3.532261 8.118618 4.475737 46 H 2.763839 4.791494 4.182290 8.565355 5.077936 47 H 2.689290 4.480356 4.393034 9.430380 5.579091 48 H 3.434350 5.703666 5.399134 10.233643 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029654 9.069740 9.021350 7.911990 6.702083 27 C 8.692661 9.599118 9.350887 8.127899 7.044140 28 C 10.075414 10.981990 10.709316 9.464476 8.405344 29 C 10.838685 11.844912 11.698454 10.508247 9.367757 30 C 10.322941 11.429215 11.445690 10.350154 9.120517 31 C 8.969659 10.099866 10.177891 9.134808 7.873276 32 H 7.943690 8.392700 8.114956 7.343104 6.834510 33 H 9.099027 10.063877 10.120580 9.215992 8.158006 34 H 5.100215 5.994681 5.839509 4.721685 3.527345 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928266 4.248908 5.272166 5.287169 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243306 9.035107 8.655635 7.380580 6.398151 42 H 11.915955 12.911121 12.735727 11.524933 10.406456 43 H 11.054714 12.213191 12.312600 11.262893 10.000612 44 H 7.088338 8.245431 8.554784 7.776760 6.540927 45 H 5.419355 6.517929 6.812140 6.091232 4.901716 46 H 6.433014 7.420051 7.299382 6.144384 4.914515 47 H 6.774097 7.930523 8.086617 7.124331 5.812834 48 H 7.825883 8.928164 8.927556 7.815990 6.534524 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615571 5.598571 6.415521 7.178344 7.192348 33 H 3.149600 3.674750 4.083372 4.072524 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294782 8.305979 9.593717 10.024597 9.210830 37 H 8.335272 9.139538 10.509357 11.159035 10.518829 38 H 10.049162 10.624120 12.009216 12.842771 12.380967 39 H 8.133365 8.164136 9.446268 10.582480 10.566468 40 H 5.880860 6.106286 7.445003 8.456454 8.301226 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321367 3.651393 4.732270 5.437753 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028790 4.975169 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851138 8.754368 8.538551 5.212286 5.205248 37 H 9.142087 8.406893 9.278311 5.630266 6.814942 38 H 11.035535 9.153078 10.906454 7.019316 8.938875 39 H 9.428670 7.389156 9.489489 5.009801 8.078521 40 H 7.113435 6.462212 7.567573 2.739463 5.624338 41 H 3.368912 5.261412 4.239402 3.170840 4.520488 42 H 3.389608 7.957996 4.839488 6.929728 6.060680 43 H 2.135774 7.981624 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675751 3.642081 2.556319 45 H 4.104641 4.599781 3.785858 2.555358 3.025014 46 H 4.245932 7.406778 6.246593 2.638695 3.062198 47 H 4.424135 8.587782 6.821959 3.869893 2.512084 48 H 3.062223 7.870173 5.725865 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305370 0.000000 38 H 4.707848 2.456569 0.000000 39 H 6.301739 4.959170 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801034 10.081877 7.314892 5.415163 42 H 11.087598 12.242156 13.914291 11.557627 9.474986 43 H 9.723905 11.167432 13.133727 11.531404 9.223031 44 H 6.023354 7.103417 9.054725 8.290173 6.096510 45 H 4.826308 5.526100 7.338588 6.660538 4.587312 46 H 5.802902 6.868027 8.444693 6.372222 4.036904 47 H 5.371073 6.958175 8.858629 7.544327 5.157837 48 H 6.700412 8.105636 9.917238 8.081445 5.697067 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530109 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490493 6.392861 6.056016 4.762064 4.404352 47 H 4.891469 6.869917 5.981672 4.903236 4.822850 48 H 3.550729 5.128713 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507555011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000055 0.000000641 0.000000336 2 9 0.000000355 0.000001099 0.000000689 3 9 -0.000000405 0.000000425 -0.000000063 4 8 -0.000000130 -0.000000039 -0.000000075 5 7 0.000000801 -0.000000233 0.000000525 6 7 0.000000598 -0.000000499 0.000000168 7 7 0.000001063 -0.000000435 0.000000379 8 7 0.000000017 -0.000000092 0.000000067 9 7 -0.000000398 -0.000002132 -0.000001119 10 6 0.000000879 -0.000000842 0.000000369 11 6 0.000000687 -0.000000145 0.000000541 12 6 0.000000612 0.000000288 0.000000309 13 6 0.000000128 0.000000271 0.000000271 14 6 -0.000000094 0.000000630 0.000000102 15 6 -0.000000675 0.000000844 -0.000000057 16 6 -0.000000476 0.000000485 0.000000065 17 6 0.000000024 0.000000216 -0.000000026 18 6 -0.000000168 -0.000000081 -0.000000087 19 6 -0.000000485 -0.000001683 -0.000001062 20 6 -0.000000208 -0.000000481 -0.000000439 21 6 -0.000000063 -0.000000742 -0.000000395 22 6 -0.000000196 -0.000001083 -0.000000541 23 6 -0.000000244 -0.000001391 -0.000000744 24 6 -0.000000471 -0.000001147 -0.000000784 25 6 -0.000000464 -0.000000688 -0.000000540 26 6 0.000000003 0.000000561 0.000000168 27 6 -0.000000141 0.000000366 0.000000024 28 6 -0.000000228 0.000000642 0.000000028 29 6 -0.000000014 0.000000949 0.000000368 30 6 0.000000113 0.000001133 0.000000593 31 6 0.000000038 0.000000972 0.000000414 32 1 0.000001010 -0.000001112 0.000000199 33 1 0.000000916 0.000000253 0.000000681 34 1 -0.000000189 -0.000000085 -0.000000171 35 1 -0.000000007 0.000000996 0.000000356 36 1 -0.000000025 0.000000222 0.000000032 37 1 0.000000092 -0.000000571 -0.000000155 38 1 -0.000000039 -0.000001265 -0.000000531 39 1 -0.000000599 -0.000001325 -0.000000956 40 1 -0.000000472 -0.000000630 -0.000000564 41 1 -0.000000327 0.000000112 -0.000000132 42 1 -0.000000093 0.000001121 0.000000402 43 1 0.000000238 0.000001430 0.000000743 44 1 0.000000578 0.000000437 0.000000633 45 1 0.000000491 0.000000033 0.000000324 46 1 -0.000000712 0.000000552 -0.000000257 47 1 -0.000000739 0.000001024 -0.000000071 48 1 -0.000000637 0.000001002 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000043 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.82D-11 DEPred=-1.10D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.37113830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.103237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976949 6.695877 2 9 0 -1.993770 10.815513 2.800095 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111587 11.204810 5.090111 6 7 0 2.123540 10.932240 5.938795 7 7 0 2.689374 12.625403 4.551746 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765745 4.211904 11.969811 10 6 0 3.042731 11.808909 5.576661 11 6 0 1.465901 12.211272 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366639 7.119361 3.456404 16 6 0 -1.476257 7.894440 5.808789 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980462 4.691934 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115456 6.359791 10.059215 22 6 0 0.815427 5.786067 10.908555 23 6 0 2.015124 5.281617 10.386990 24 6 0 2.268605 5.359688 9.011270 25 6 0 1.327918 5.932779 8.170685 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504870 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864033 6.076396 33 1 0 0.809915 12.608170 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070129 8.957614 37 1 0 -1.029342 6.766356 10.479663 38 1 0 0.623674 5.733467 11.974789 39 1 0 3.196919 4.969026 8.608386 40 1 0 1.518712 5.986863 7.104742 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461075 10.822340 -0.974528 43 1 0 -1.567676 11.481689 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250787 10.109812 6.149149 46 1 0 -0.486054 6.498851 3.638389 47 1 0 -2.261370 6.517980 3.635952 48 1 0 -1.366072 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595186 2.844825 0.000000 6 N 5.932555 5.178542 6.183400 3.081118 1.348558 7 N 7.627049 5.317502 5.639354 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683192 13.134188 9.003074 10.162459 10 C 7.212735 5.836308 6.158337 4.061085 2.081102 11 C 6.590341 4.010532 5.247917 3.810309 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567434 12.235306 7.969154 9.163714 20 C 3.979620 7.630071 9.466301 4.743874 6.049290 21 C 4.695144 8.722175 10.823919 6.068073 7.047825 22 C 6.069150 9.946559 11.619020 6.954018 7.956430 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292586 9.301213 9.891621 5.598231 7.132996 25 C 4.977817 7.982352 8.955253 4.460296 6.109914 26 C 5.261051 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000488 6.911409 6.799199 4.784351 3.123217 33 H 6.770911 3.402651 5.061324 4.301728 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844082 37 H 4.418989 8.735076 11.356060 6.572387 7.302788 38 H 6.765739 10.809867 12.668627 7.976313 8.807522 39 H 7.118185 9.739657 9.728018 5.785086 7.457337 40 H 4.922086 7.360935 7.943744 3.609385 5.608160 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043683 46 H 4.204256 4.648603 5.471177 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268240 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369580 10.035223 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712076 6.427648 1.304425 8.888074 5.983160 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245447 10.393309 6.482126 1.162500 9.107786 20 C 5.632260 7.869110 2.461145 5.389698 6.856530 21 C 6.549675 8.800977 3.730700 4.829858 7.730480 22 C 7.272741 9.523509 4.875030 3.508366 8.346532 23 C 7.192199 9.404036 5.085669 2.591194 8.173175 24 C 6.365099 8.535516 4.248331 3.508818 7.347671 25 C 5.532536 7.729263 2.867771 4.830918 6.648191 26 C 4.016761 4.363157 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768888 28 C 5.472385 5.046934 6.526385 12.812881 5.613631 29 C 6.164079 5.500204 7.201683 13.904156 6.285844 30 C 5.905939 5.406414 6.683359 13.777529 6.192898 31 C 4.901070 4.857245 5.358594 12.559019 5.422567 32 H 2.100242 2.150325 6.358954 9.661400 1.081913 33 H 3.230183 2.148998 6.156225 12.280269 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901054 8.926668 3.349461 7.712915 8.201045 37 H 6.922046 9.126746 4.072059 5.633705 8.127025 38 H 8.106174 10.337673 5.833588 3.491102 9.148709 39 H 6.621086 8.679519 4.888204 3.492273 7.483257 40 H 5.116835 7.208222 2.520877 5.645223 6.209178 41 H 4.180580 4.546511 4.919689 10.691037 4.575845 42 H 7.111251 6.225436 8.275001 14.905523 7.110298 43 H 6.702894 6.075385 7.445077 14.691177 6.961553 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521519 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663779 47 H 6.634471 7.915123 3.468624 10.540271 7.739107 48 H 6.076572 6.932349 4.175693 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670124 4.379778 4.263667 3.667413 4.342864 19 C 10.375931 8.958923 8.918262 8.913416 9.256381 20 C 7.387258 5.359606 5.275725 4.929671 5.473853 21 C 8.380383 6.405422 6.522584 6.142143 6.763100 22 C 9.260047 7.483841 7.588117 7.339694 7.878683 23 C 9.258144 7.670874 7.619601 7.537170 7.927588 24 C 8.369466 6.824732 6.587478 6.593315 6.867896 25 C 7.391699 5.626498 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399747 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625935 6.561975 6.816675 6.309088 7.040209 38 H 10.099614 8.346824 8.550955 8.270922 8.856914 39 H 8.616823 7.279894 6.927660 7.069042 7.210612 40 H 6.838840 5.136525 4.613811 4.607242 4.787293 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755401 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545368 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087939 31 C 4.528001 6.853192 6.606902 11.479460 7.760303 32 H 6.769540 7.948964 7.063351 8.907651 7.160197 33 H 5.721094 7.615805 7.214209 11.288825 8.079669 34 H 2.422265 4.169645 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745234 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614414 9.866039 44 H 3.376299 5.132748 5.001088 9.872143 6.121532 45 H 2.554505 3.921223 3.532262 8.118606 4.475732 46 H 2.763839 4.791492 4.182294 8.565369 5.077944 47 H 2.689288 4.480347 4.393033 9.430390 5.579093 48 H 3.434350 5.703662 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692672 9.599128 9.350888 8.127890 7.044129 28 C 10.075426 10.982001 10.709318 9.464468 8.405335 29 C 10.838695 11.844921 11.698454 10.508238 9.367748 30 C 10.322949 11.429222 11.445688 10.350143 9.120506 31 C 8.969668 10.099873 10.177889 9.134797 7.873264 32 H 7.943709 8.392710 8.114928 7.343041 6.834453 33 H 9.099045 10.063887 10.120565 9.215954 8.157970 34 H 5.100226 5.994689 5.839507 4.721673 3.527331 35 H 6.800812 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243318 9.035118 8.655637 7.380571 6.398141 42 H 11.915965 12.911130 12.735728 11.524925 10.406447 43 H 11.054722 12.213197 12.312598 11.262883 10.000602 44 H 7.088353 8.245439 8.554775 7.776735 6.540903 45 H 5.419372 6.517939 6.812130 6.091203 4.901686 46 H 6.433015 7.420056 7.299395 6.144403 4.914534 47 H 6.774089 7.930519 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178350 7.192352 33 H 3.149597 3.674744 4.083366 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159053 10.518846 38 H 10.049176 10.624136 12.009231 12.842786 12.380979 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220765 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851139 8.754376 8.538562 5.212289 5.205248 37 H 9.142105 8.406943 9.278352 5.630285 6.814949 38 H 11.035546 9.153109 10.906479 7.019329 8.938878 39 H 9.428652 7.389061 9.489431 5.009780 8.078516 40 H 7.113415 6.462123 7.567515 2.739431 5.624333 41 H 3.368912 5.261415 4.239395 3.170842 4.520487 42 H 3.389608 7.958003 4.839484 6.929729 6.060679 43 H 2.135774 7.981629 4.095751 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104640 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801054 10.081894 7.314874 5.415140 42 H 11.087598 12.242174 13.914305 11.557611 9.474969 43 H 9.723905 11.167449 13.133739 11.531387 9.223013 44 H 6.023363 7.103450 9.054743 8.290136 6.096470 45 H 4.826318 5.526138 7.338608 6.660496 4.587264 46 H 5.802899 6.868023 8.444695 6.372247 4.036932 47 H 5.371062 6.958158 8.858620 7.544354 5.157869 48 H 6.700406 8.105633 9.917239 8.081464 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869917 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510222849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3521 701. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2959 902. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000064 0.000000701 0.000000207 2 9 0.000000302 0.000001116 0.000000650 3 9 -0.000000366 0.000000436 -0.000000095 4 8 -0.000000145 -0.000000013 -0.000000123 5 7 0.000000599 -0.000000063 0.000000292 6 7 0.000000777 -0.000000624 0.000000258 7 7 0.000000989 -0.000000486 0.000000556 8 7 -0.000000391 0.000000170 -0.000000304 9 7 -0.000000439 -0.000002098 -0.000001149 10 6 0.000000927 -0.000000694 0.000000235 11 6 0.000001003 -0.000000080 0.000000540 12 6 0.000000369 0.000000099 0.000000477 13 6 -0.000000043 0.000000397 0.000000063 14 6 -0.000000244 0.000000671 0.000000206 15 6 -0.000000536 0.000000798 -0.000000070 16 6 0.000000192 0.000000375 0.000000110 17 6 -0.000000136 0.000000223 0.000000141 18 6 -0.000000143 -0.000000091 -0.000000191 19 6 -0.000000544 -0.000001685 -0.000001124 20 6 -0.000000200 -0.000000561 -0.000000267 21 6 -0.000000073 -0.000000680 -0.000000237 22 6 0.000000068 -0.000001197 -0.000000588 23 6 -0.000000337 -0.000001337 -0.000000730 24 6 -0.000000463 -0.000001196 -0.000000621 25 6 -0.000000295 -0.000000843 -0.000000604 26 6 -0.000000001 0.000000560 0.000000290 27 6 -0.000000221 0.000000423 0.000000065 28 6 -0.000000189 0.000000555 0.000000184 29 6 -0.000000116 0.000000991 0.000000342 30 6 0.000000117 0.000001147 0.000000502 31 6 0.000000245 0.000000901 0.000000550 32 1 0.000000946 -0.000001094 0.000000185 33 1 0.000000865 0.000000197 0.000000675 34 1 -0.000000134 -0.000000171 -0.000000154 35 1 -0.000000039 0.000000858 0.000000374 36 1 0.000000014 0.000000186 0.000000130 37 1 0.000000062 -0.000000486 -0.000000174 38 1 -0.000000033 -0.000001222 -0.000000564 39 1 -0.000000656 -0.000001344 -0.000000966 40 1 -0.000000541 -0.000000601 -0.000000623 41 1 -0.000000269 0.000000099 -0.000000176 42 1 -0.000000094 0.000001123 0.000000394 43 1 0.000000233 0.000001429 0.000000742 44 1 0.000000672 0.000000474 0.000000574 45 1 0.000000520 0.000000036 0.000000370 46 1 -0.000000790 0.000000547 -0.000000287 47 1 -0.000000754 0.000001039 -0.000000071 48 1 -0.000000638 0.000001016 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000047 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.64D-12 DEPred=-1.10D-11 R= 3.30D-01 Trust test= 3.30D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.63295249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 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2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 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0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.146495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976958 6.695880 2 9 0 -1.993773 10.815504 2.800088 3 9 0 2.388021 9.358663 -0.035166 4 8 0 1.080974 8.426203 4.480686 5 7 0 1.111576 11.204818 5.090110 6 7 0 2.123530 10.932253 5.938794 7 7 0 2.689354 12.625425 4.551750 8 7 0 -0.489881 7.380820 6.490541 9 7 0 3.765738 4.211878 11.969803 10 6 0 3.042715 11.808930 5.576663 11 6 0 1.465884 12.211285 4.272136 12 6 0 -0.110290 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366628 7.119355 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277419 8.050794 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980456 4.691914 11.259660 20 6 0 0.122772 6.436819 8.679321 21 6 0 -0.115437 6.359825 10.059220 22 6 0 0.815445 5.786095 10.908558 23 6 0 2.015121 5.281604 10.386986 24 6 0 2.268585 5.359640 9.011261 25 6 0 1.327901 5.932738 8.170678 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300810 9.718927 0.666422 29 6 0 0.337354 10.504868 0.054686 30 6 0 -0.781142 10.868669 0.796917 31 6 0 -0.894114 10.438528 2.108584 32 1 0 4.000714 11.864061 6.076399 33 1 0 0.809895 12.608180 3.509861 34 1 0 0.896690 7.978654 5.329824 35 1 0 -2.211441 8.977878 4.142838 36 1 0 -2.733961 7.070143 8.957620 37 1 0 -1.029306 6.766423 10.479672 38 1 0 0.623706 5.733521 11.974796 39 1 0 3.196884 4.968947 8.608372 40 1 0 1.518680 5.986797 7.104730 41 1 0 1.958582 8.674424 2.424224 42 1 0 0.461084 10.822338 -0.974527 43 1 0 -1.567674 11.481679 0.370860 44 1 0 -0.941773 11.084257 4.839886 45 1 0 -0.250793 10.109815 6.149149 46 1 0 -0.486042 6.498847 3.638395 47 1 0 -2.261358 6.517972 3.635950 48 1 0 -1.366057 7.427751 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916997 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441695 3.878010 5.595182 2.844826 0.000000 6 N 5.932545 5.178541 6.183393 3.081118 1.348558 7 N 7.627037 5.317500 5.639356 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756797 4.375939 9 N 9.342715 12.683198 13.134184 9.003076 10.162478 10 C 7.212725 5.836307 6.158333 4.061088 2.081102 11 C 6.590329 4.010530 5.247918 3.810314 1.344467 12 C 4.083882 3.009822 5.825650 2.419679 1.444906 13 C 4.031206 2.881971 4.878930 1.402647 2.495100 14 C 2.845561 3.002847 5.874924 2.437505 3.842947 15 C 3.712533 3.805992 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972452 5.920370 18 C 2.540604 6.347048 8.769553 4.067624 5.338465 19 C 8.183045 11.567440 12.235302 7.969156 9.163732 20 C 3.979620 7.630073 9.466299 4.743874 6.049296 21 C 4.695146 8.722168 10.823907 6.068061 7.047806 22 C 6.069151 9.946555 11.619008 6.954008 7.956419 23 C 6.759136 10.210597 11.197443 6.756147 7.997359 24 C 6.292585 9.301226 9.891627 5.598244 7.133036 25 C 4.977815 7.982365 8.955260 4.460312 6.109953 26 C 5.261048 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670407 29 C 7.835692 3.614951 2.350978 4.946038 5.142455 30 C 6.922922 2.342220 3.607779 4.796172 4.703923 31 C 5.602602 1.352604 4.066224 3.684738 3.674166 32 H 8.000478 6.911408 6.799194 4.784354 3.123217 33 H 6.770897 3.402649 5.061330 4.301733 2.134859 34 H 4.095725 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036188 6.844073 37 H 4.418992 8.735059 11.356040 6.572365 7.302746 38 H 6.765741 10.809857 12.668609 7.976297 8.807497 39 H 7.118182 9.739677 9.728032 5.785109 7.457397 40 H 4.922081 7.360956 7.943762 3.609418 5.608223 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364787 2.554701 4.507724 5.765582 5.433816 44 H 4.146261 2.310780 6.150718 3.359431 2.072049 45 H 3.494602 3.840857 6.765598 2.718808 2.043684 46 H 4.204262 4.648606 5.471182 2.622917 5.177454 47 H 3.462114 4.386234 6.569881 3.940318 5.954645 48 H 4.608894 3.467646 4.877599 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432133 0.000000 9 N 9.177873 11.268269 7.627240 0.000000 10 C 1.320834 1.357194 5.737820 9.955411 0.000000 11 C 2.201402 1.321580 5.663898 11.337280 2.085684 12 C 2.431923 3.599885 3.369584 10.035235 3.470370 13 C 3.293311 4.409502 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169074 10.357246 6.777162 16 C 4.712076 6.427648 1.304424 8.888072 5.983160 17 C 6.031001 8.037029 2.305437 7.755985 7.346716 18 C 5.243598 7.367130 1.377548 6.858366 6.549688 19 C 8.245470 10.393334 6.482125 1.162500 9.107813 20 C 5.632268 7.869118 2.461145 5.389697 6.856539 21 C 6.549655 8.800955 3.730698 4.829857 7.730458 22 C 7.272729 9.523497 4.875028 3.508365 8.346520 23 C 7.192218 9.404057 5.085668 2.591194 8.173197 24 C 6.365148 8.535567 4.248332 3.508817 7.347726 25 C 5.532584 7.729311 2.867774 4.830918 6.648243 26 C 4.016758 4.363158 4.421263 11.334531 4.646426 27 C 4.388659 4.473575 5.177135 11.499833 4.768886 28 C 5.472379 5.046935 6.526384 12.812879 5.613628 29 C 6.164074 5.500204 7.201682 13.904156 6.285841 30 C 5.905935 5.406413 6.683359 13.777531 6.192895 31 C 4.901067 4.857244 5.358595 12.559022 5.422564 32 H 2.100242 2.150325 6.358963 9.661435 1.081913 33 H 3.230183 2.148998 6.156230 12.280289 3.145784 34 H 3.255722 5.040984 1.904534 8.155327 4.397428 35 H 5.083013 6.122875 3.320554 10.940878 6.138149 36 H 6.901045 8.926656 3.349461 7.712911 8.201034 37 H 6.922000 9.126696 4.072054 5.633706 8.126975 38 H 8.106146 10.337643 5.833585 3.491101 9.148678 39 H 6.621160 8.679598 4.888207 3.492273 7.483341 40 H 5.116912 7.208298 2.520882 5.645223 6.209260 41 H 4.180575 4.546515 4.919688 10.691035 4.575844 42 H 7.111246 6.225435 8.275000 14.905522 7.110294 43 H 6.702891 6.075383 7.445078 14.691180 6.961549 44 H 3.259876 3.955161 4.079745 10.964761 4.116326 45 H 2.521520 4.186220 2.760639 9.208594 3.749924 46 H 5.635317 6.960769 2.985403 9.629134 6.663783 47 H 6.634472 7.915126 3.468621 10.540259 7.739109 48 H 6.076569 6.932351 4.175688 11.318290 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445423 2.965573 2.518956 1.503253 2.479210 17 C 7.207133 4.782699 4.811484 3.912242 4.669203 18 C 6.670124 4.379777 4.263666 3.667412 4.342862 19 C 10.375951 8.958934 8.918265 8.913415 9.256371 20 C 7.387265 5.359610 5.275726 4.929671 5.473849 21 C 8.380364 6.405406 6.522573 6.142139 6.763101 22 C 9.260035 7.483831 7.588110 7.339692 7.878681 23 C 9.258160 7.670883 7.619603 7.537169 7.927579 24 C 8.369508 6.824759 6.587492 6.593316 6.867881 25 C 7.391740 5.626526 5.332391 5.231776 5.558139 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653709 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633900 31 C 3.659674 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586422 4.860491 5.904855 34 H 4.399756 2.662408 1.921862 2.469286 3.061160 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125503 5.740493 5.870764 4.948529 5.668809 37 H 8.625890 6.561940 6.816654 6.309081 7.040215 38 H 10.099587 8.346804 8.550942 8.270918 8.856915 39 H 8.616888 7.279935 6.927682 7.069045 7.210593 40 H 6.838905 5.136572 4.613839 4.607245 4.787271 41 H 4.020811 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056878 43 H 4.995473 5.073767 4.697688 5.095532 5.347043 44 H 2.718334 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069892 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706896 3.511134 2.170070 1.092905 48 H 5.863173 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451105 2.423843 25 C 4.158133 3.762423 2.485271 3.716503 1.401838 26 C 3.860718 6.240574 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718920 9.087940 31 C 4.528001 6.853190 6.606901 11.479463 7.760304 32 H 6.769541 7.948957 7.063354 8.907682 7.160208 33 H 5.721092 7.615796 7.214208 11.288843 8.079675 34 H 2.422263 4.169642 3.154445 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737487 2.728302 4.581502 2.162680 38 H 6.862874 5.066015 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674493 3.407322 40 H 3.779972 4.033660 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050831 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376297 5.132740 5.001087 9.872155 6.121536 45 H 2.554504 3.921214 3.532261 8.118618 4.475737 46 H 2.763839 4.791495 4.182290 8.565354 5.077936 47 H 2.689290 4.480357 4.393034 9.430380 5.579091 48 H 3.434350 5.703666 5.399134 10.233642 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029654 9.069740 9.021350 7.911990 6.702084 27 C 8.692660 9.599117 9.350886 8.127899 7.044140 28 C 10.075414 10.981990 10.709316 9.464476 8.405344 29 C 10.838685 11.844912 11.698454 10.508247 9.367757 30 C 10.322940 11.429215 11.445690 10.350154 9.120517 31 C 8.969659 10.099866 10.177891 9.134808 7.873276 32 H 7.943687 8.392698 8.114954 7.343103 6.834509 33 H 9.099026 10.063876 10.120580 9.215992 8.158006 34 H 5.100215 5.994681 5.839508 4.721685 3.527345 35 H 6.800810 8.069975 8.397360 7.540811 6.166305 36 H 2.928266 4.248908 5.272166 5.287169 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243306 9.035107 8.655635 7.380580 6.398151 42 H 11.915954 12.911121 12.735727 11.524933 10.406456 43 H 11.054714 12.213190 12.312600 11.262893 10.000612 44 H 7.088338 8.245431 8.554784 7.776761 6.540928 45 H 5.419355 6.517930 6.812140 6.091233 4.901717 46 H 6.433014 7.420051 7.299382 6.144384 4.914515 47 H 6.774097 7.930523 8.086617 7.124331 5.812834 48 H 7.825883 8.928164 8.927555 7.815990 6.534523 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615572 5.598572 6.415523 7.178345 7.192349 33 H 3.149600 3.674749 4.083372 4.072524 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294782 8.305979 9.593717 10.024597 9.210830 37 H 8.335271 9.139537 10.509357 11.159034 10.518828 38 H 10.049162 10.624119 12.009215 12.842771 12.380966 39 H 8.133365 8.164136 9.446268 10.582480 10.566468 40 H 5.880860 6.106287 7.445003 8.456454 8.301227 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321367 3.651393 4.732270 5.437753 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028789 4.975169 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851138 8.754366 8.538551 5.212286 5.205248 37 H 9.142087 8.406891 9.278310 5.630266 6.814942 38 H 11.035534 9.153075 10.906453 7.019316 8.938875 39 H 9.428671 7.389156 9.489489 5.009801 8.078521 40 H 7.113436 6.462212 7.567573 2.739463 5.624338 41 H 3.368912 5.261413 4.239401 3.170840 4.520489 42 H 3.389608 7.957998 4.839488 6.929728 6.060680 43 H 2.135774 7.981625 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675751 3.642081 2.556319 45 H 4.104641 4.599781 3.785858 2.555358 3.025013 46 H 4.245931 7.406778 6.246593 2.638695 3.062198 47 H 4.424135 8.587782 6.821959 3.869893 2.512084 48 H 3.062223 7.870174 5.725865 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305371 0.000000 38 H 4.707848 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801033 10.081877 7.314892 5.415164 42 H 11.087598 12.242155 13.914290 11.557627 9.474986 43 H 9.723905 11.167432 13.133727 11.531404 9.223032 44 H 6.023354 7.103417 9.054725 8.290174 6.096511 45 H 4.826308 5.526100 7.338587 6.660539 4.587314 46 H 5.802902 6.868027 8.444693 6.372222 4.036903 47 H 5.371073 6.958176 8.858629 7.544327 5.157836 48 H 6.700412 8.105636 9.917238 8.081445 5.697067 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530109 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490493 6.392861 6.056015 4.762064 4.404352 47 H 4.891469 6.869917 5.981671 4.903237 4.822850 48 H 3.550730 5.128713 4.541503 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507935862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1107 584. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000055 0.000000641 0.000000335 2 9 0.000000349 0.000001101 0.000000691 3 9 -0.000000405 0.000000425 -0.000000063 4 8 -0.000000129 -0.000000038 -0.000000074 5 7 0.000000784 -0.000000221 0.000000509 6 7 0.000000628 -0.000000514 0.000000203 7 7 0.000001034 -0.000000456 0.000000384 8 7 0.000000018 -0.000000099 0.000000077 9 7 -0.000000416 -0.000002121 -0.000001135 10 6 0.000000879 -0.000000828 0.000000351 11 6 0.000000719 -0.000000116 0.000000528 12 6 0.000000599 0.000000267 0.000000305 13 6 0.000000128 0.000000268 0.000000267 14 6 -0.000000092 0.000000627 0.000000105 15 6 -0.000000675 0.000000847 -0.000000056 16 6 -0.000000483 0.000000491 0.000000065 17 6 0.000000034 0.000000216 -0.000000034 18 6 -0.000000160 -0.000000088 -0.000000070 19 6 -0.000000354 -0.000001763 -0.000000945 20 6 -0.000000217 -0.000000475 -0.000000445 21 6 -0.000000081 -0.000000731 -0.000000408 22 6 -0.000000288 -0.000001041 -0.000000521 23 6 -0.000000260 -0.000001383 -0.000000750 24 6 -0.000000469 -0.000001133 -0.000000890 25 6 -0.000000479 -0.000000679 -0.000000560 26 6 0.000000006 0.000000561 0.000000168 27 6 -0.000000138 0.000000365 0.000000018 28 6 -0.000000237 0.000000647 0.000000029 29 6 -0.000000011 0.000000947 0.000000370 30 6 0.000000117 0.000001132 0.000000590 31 6 0.000000041 0.000000973 0.000000408 32 1 0.000001003 -0.000001114 0.000000197 33 1 0.000000920 0.000000248 0.000000689 34 1 -0.000000191 -0.000000085 -0.000000170 35 1 -0.000000005 0.000000997 0.000000357 36 1 -0.000000023 0.000000221 0.000000032 37 1 0.000000099 -0.000000574 -0.000000159 38 1 -0.000000040 -0.000001267 -0.000000516 39 1 -0.000000584 -0.000001332 -0.000000959 40 1 -0.000000473 -0.000000630 -0.000000556 41 1 -0.000000327 0.000000112 -0.000000131 42 1 -0.000000094 0.000001120 0.000000404 43 1 0.000000237 0.000001430 0.000000744 44 1 0.000000577 0.000000439 0.000000633 45 1 0.000000492 0.000000035 0.000000331 46 1 -0.000000713 0.000000552 -0.000000257 47 1 -0.000000739 0.000001024 -0.000000072 48 1 -0.000000636 0.000001001 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000045 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= 2.41D-11 DEPred=-1.15D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.44957269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 -0.00000 0.00000 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-3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54226 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60328 -0.00000 0.00000 -0.00001 -0.00001 -0.60329 D19 -2.64332 -0.00000 0.00000 -0.00001 -0.00001 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 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-0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.106973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800095 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111586 11.204810 5.090111 6 7 0 2.123539 10.932240 5.938795 7 7 0 2.689374 12.625404 4.551746 8 7 0 -0.489883 7.380823 6.490543 9 7 0 3.765745 4.211904 11.969811 10 6 0 3.042730 11.808910 5.576661 11 6 0 1.465901 12.211273 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366639 7.119361 3.456404 16 6 0 -1.476257 7.894440 5.808789 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980461 4.691934 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115456 6.359792 10.059215 22 6 0 0.815427 5.786068 10.908556 23 6 0 2.015123 5.281617 10.386990 24 6 0 2.268605 5.359687 9.011270 25 6 0 1.327918 5.932778 8.170685 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504870 0.054685 30 6 0 -0.781144 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864034 6.076396 33 1 0 0.809914 12.608171 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070129 8.957614 37 1 0 -1.029341 6.766357 10.479663 38 1 0 0.623674 5.733468 11.974789 39 1 0 3.196918 4.969024 8.608386 40 1 0 1.518712 5.986862 7.104742 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461075 10.822340 -0.974528 43 1 0 -1.567676 11.481689 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250787 10.109812 6.149149 46 1 0 -0.486054 6.498851 3.638389 47 1 0 -2.261370 6.517979 3.635952 48 1 0 -1.366072 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595186 2.844825 0.000000 6 N 5.932554 5.178542 6.183400 3.081118 1.348558 7 N 7.627049 5.317501 5.639354 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683192 13.134188 9.003074 10.162459 10 C 7.212735 5.836308 6.158337 4.061085 2.081102 11 C 6.590341 4.010532 5.247917 3.810309 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225248 7.157401 2.930196 4.262860 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567434 12.235306 7.969154 9.163714 20 C 3.979620 7.630071 9.466301 4.743874 6.049290 21 C 4.695144 8.722175 10.823919 6.068073 7.047825 22 C 6.069150 9.946559 11.619020 6.954017 7.956430 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292586 9.301213 9.891621 5.598231 7.132997 25 C 4.977817 7.982352 8.955253 4.460297 6.109914 26 C 5.261051 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000488 6.911409 6.799198 4.784351 3.123217 33 H 6.770910 3.402651 5.061324 4.301728 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844082 37 H 4.418989 8.735076 11.356060 6.572386 7.302787 38 H 6.765739 10.809866 12.668626 7.976312 8.807522 39 H 7.118185 9.739657 9.728018 5.785086 7.457338 40 H 4.922086 7.360936 7.943744 3.609386 5.608161 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043683 46 H 4.204256 4.648603 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268241 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369580 10.035223 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712076 6.427648 1.304425 8.888073 5.983160 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245448 10.393309 6.482126 1.162500 9.107786 20 C 5.632260 7.869110 2.461145 5.389698 6.856530 21 C 6.549675 8.800976 3.730700 4.829858 7.730480 22 C 7.272741 9.523509 4.875030 3.508366 8.346532 23 C 7.192200 9.404036 5.085669 2.591194 8.173175 24 C 6.365100 8.535517 4.248331 3.508817 7.347672 25 C 5.532537 7.729264 2.867771 4.830918 6.648192 26 C 4.016761 4.363156 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768888 28 C 5.472385 5.046934 6.526385 12.812881 5.613631 29 C 6.164079 5.500204 7.201683 13.904156 6.285844 30 C 5.905938 5.406414 6.683359 13.777529 6.192898 31 C 4.901070 4.857245 5.358594 12.559019 5.422567 32 H 2.100242 2.150325 6.358954 9.661400 1.081913 33 H 3.230183 2.148998 6.156225 12.280269 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901054 8.926667 3.349461 7.712915 8.201044 37 H 6.922046 9.126745 4.072059 5.633705 8.127025 38 H 8.106174 10.337673 5.833588 3.491102 9.148709 39 H 6.621087 8.679521 4.888204 3.492273 7.483259 40 H 5.116836 7.208223 2.520877 5.645222 6.209179 41 H 4.180580 4.546510 4.919689 10.691037 4.575845 42 H 7.111251 6.225436 8.275001 14.905523 7.110298 43 H 6.702894 6.075385 7.445077 14.691177 6.961553 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521519 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663778 47 H 6.634471 7.915123 3.468624 10.540271 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670124 4.379778 4.263667 3.667413 4.342864 19 C 10.375931 8.958923 8.918262 8.913416 9.256381 20 C 7.387259 5.359606 5.275725 4.929671 5.473853 21 C 8.380383 6.405421 6.522584 6.142143 6.763100 22 C 9.260046 7.483840 7.588117 7.339694 7.878683 23 C 9.258144 7.670874 7.619601 7.537170 7.927588 24 C 8.369467 6.824733 6.587479 6.593315 6.867895 25 C 7.391700 5.626499 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399747 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625935 6.561974 6.816675 6.309088 7.040209 38 H 10.099614 8.346824 8.550955 8.270922 8.856914 39 H 8.616824 7.279894 6.927660 7.069042 7.210612 40 H 6.838841 5.136526 4.613812 4.607242 4.787293 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755401 27 C 4.868146 7.229714 6.544271 10.511037 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545368 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087939 31 C 4.528001 6.853192 6.606902 11.479460 7.760303 32 H 6.769540 7.948964 7.063352 8.907651 7.160198 33 H 5.721094 7.615805 7.214209 11.288826 8.079670 34 H 2.422265 4.169645 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407322 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745234 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614414 9.866039 44 H 3.376299 5.132748 5.001088 9.872143 6.121532 45 H 2.554505 3.921223 3.532262 8.118606 4.475732 46 H 2.763839 4.791492 4.182293 8.565368 5.077943 47 H 2.689288 4.480348 4.393033 9.430390 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029664 9.069749 9.021349 7.911979 6.702072 27 C 8.692672 9.599127 9.350888 8.127890 7.044130 28 C 10.075426 10.982001 10.709318 9.464468 8.405336 29 C 10.838695 11.844921 11.698454 10.508238 9.367748 30 C 10.322949 11.429222 11.445688 10.350144 9.120506 31 C 8.969668 10.099873 10.177889 9.134797 7.873265 32 H 7.943709 8.392710 8.114929 7.343042 6.834454 33 H 9.099044 10.063887 10.120566 9.215954 8.157971 34 H 5.100226 5.994689 5.839508 4.721673 3.527331 35 H 6.800812 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243318 9.035118 8.655637 7.380571 6.398141 42 H 11.915964 12.911130 12.735728 11.524925 10.406448 43 H 11.054722 12.213197 12.312598 11.262883 10.000602 44 H 7.088353 8.245439 8.554775 7.776736 6.540903 45 H 5.419371 6.517939 6.812130 6.091204 4.901686 46 H 6.433015 7.420056 7.299395 6.144403 4.914533 47 H 6.774089 7.930519 8.086625 7.124349 5.812852 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598574 6.415527 7.178349 7.192352 33 H 3.149597 3.674744 4.083366 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335291 9.139558 10.509377 11.159053 10.518846 38 H 10.049176 10.624135 12.009231 12.842785 12.380979 39 H 8.133345 8.164119 9.446252 10.582463 10.566450 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051897 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220765 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851139 8.754376 8.538562 5.212289 5.205248 37 H 9.142105 8.406942 9.278351 5.630285 6.814949 38 H 11.035546 9.153108 10.906478 7.019329 8.938878 39 H 9.428652 7.389062 9.489432 5.009781 8.078516 40 H 7.113415 6.462125 7.567516 2.739431 5.624333 41 H 3.368912 5.261414 4.239395 3.170842 4.520487 42 H 3.389608 7.958002 4.839484 6.929729 6.060679 43 H 2.135774 7.981629 4.095751 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801054 10.081894 7.314874 5.415140 42 H 11.087598 12.242174 13.914305 11.557611 9.474969 43 H 9.723905 11.167449 13.133738 11.531387 9.223014 44 H 6.023363 7.103450 9.054743 8.290136 6.096471 45 H 4.826317 5.526137 7.338607 6.660497 4.587265 46 H 5.802899 6.868023 8.444695 6.372246 4.036932 47 H 5.371062 6.958158 8.858620 7.544354 5.157868 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869917 5.981673 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510292021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000705 0.000000192 2 9 0.000000297 0.000001119 0.000000653 3 9 -0.000000362 0.000000435 -0.000000098 4 8 -0.000000142 -0.000000015 -0.000000126 5 7 0.000000546 -0.000000044 0.000000248 6 7 0.000000829 -0.000000649 0.000000316 7 7 0.000000945 -0.000000530 0.000000573 8 7 -0.000000416 0.000000179 -0.000000304 9 7 -0.000000518 -0.000002050 -0.000001220 10 6 0.000000933 -0.000000654 0.000000199 11 6 0.000001069 -0.000000032 0.000000530 12 6 0.000000340 0.000000070 0.000000475 13 6 -0.000000054 0.000000401 0.000000049 14 6 -0.000000248 0.000000674 0.000000219 15 6 -0.000000534 0.000000799 -0.000000068 16 6 0.000000202 0.000000370 0.000000109 17 6 -0.000000128 0.000000219 0.000000147 18 6 -0.000000109 -0.000000103 -0.000000186 19 6 -0.000000204 -0.000001892 -0.000000817 20 6 -0.000000201 -0.000000563 -0.000000263 21 6 -0.000000075 -0.000000670 -0.000000299 22 6 -0.000000113 -0.000001118 -0.000000532 23 6 -0.000000477 -0.000001253 -0.000000852 24 6 -0.000000446 -0.000001175 -0.000000825 25 6 -0.000000354 -0.000000815 -0.000000599 26 6 0.000000001 0.000000564 0.000000287 27 6 -0.000000236 0.000000428 0.000000075 28 6 -0.000000187 0.000000551 0.000000188 29 6 -0.000000115 0.000000992 0.000000337 30 6 0.000000109 0.000001149 0.000000508 31 6 0.000000268 0.000000886 0.000000555 32 1 0.000000938 -0.000001100 0.000000187 33 1 0.000000864 0.000000187 0.000000684 34 1 -0.000000131 -0.000000174 -0.000000150 35 1 -0.000000036 0.000000855 0.000000375 36 1 0.000000009 0.000000185 0.000000135 37 1 0.000000075 -0.000000496 -0.000000168 38 1 -0.000000012 -0.000001239 -0.000000528 39 1 -0.000000617 -0.000001363 -0.000000949 40 1 -0.000000532 -0.000000606 -0.000000608 41 1 -0.000000268 0.000000099 -0.000000177 42 1 -0.000000094 0.000001124 0.000000392 43 1 0.000000231 0.000001431 0.000000741 44 1 0.000000677 0.000000479 0.000000576 45 1 0.000000524 0.000000038 0.000000374 46 1 -0.000000793 0.000000548 -0.000000289 47 1 -0.000000753 0.000001039 -0.000000072 48 1 -0.000000638 0.000001014 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000618 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 0.000000046 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 4.55D-13 DEPred=-1.11D-11 R=-4.11D-02 Trust test=-4.11D-02 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.36086121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.045890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976959 6.695880 2 9 0 -1.993772 10.815504 2.800088 3 9 0 2.388020 9.358662 -0.035167 4 8 0 1.080974 8.426203 4.480686 5 7 0 1.111576 11.204819 5.090110 6 7 0 2.123531 10.932254 5.938794 7 7 0 2.689354 12.625425 4.551749 8 7 0 -0.489881 7.380820 6.490542 9 7 0 3.765738 4.211878 11.969803 10 6 0 3.042716 11.808931 5.576662 11 6 0 1.465884 12.211285 4.272135 12 6 0 -0.110290 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366628 7.119355 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277419 8.050794 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980456 4.691913 11.259660 20 6 0 0.122772 6.436819 8.679321 21 6 0 -0.115437 6.359824 10.059220 22 6 0 0.815444 5.786093 10.908558 23 6 0 2.015121 5.281604 10.386986 24 6 0 2.268586 5.359641 9.011261 25 6 0 1.327901 5.932739 8.170678 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300810 9.718927 0.666422 29 6 0 0.337353 10.504868 0.054686 30 6 0 -0.781142 10.868669 0.796917 31 6 0 -0.894114 10.438528 2.108584 32 1 0 4.000714 11.864061 6.076398 33 1 0 0.809895 12.608179 3.509861 34 1 0 0.896690 7.978654 5.329824 35 1 0 -2.211441 8.977878 4.142838 36 1 0 -2.733961 7.070142 8.957620 37 1 0 -1.029307 6.766421 10.479671 38 1 0 0.623705 5.733518 11.974796 39 1 0 3.196885 4.968949 8.608372 40 1 0 1.518681 5.986799 7.104731 41 1 0 1.958582 8.674424 2.424223 42 1 0 0.461084 10.822338 -0.974527 43 1 0 -1.567674 11.481679 0.370860 44 1 0 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6.334361 9.519322 4.972452 5.920371 18 C 2.540604 6.347048 8.769553 4.067624 5.338466 19 C 8.183045 11.567440 12.235303 7.969156 9.163733 20 C 3.979620 7.630073 9.466299 4.743874 6.049296 21 C 4.695145 8.722168 10.823907 6.068061 7.047807 22 C 6.069151 9.946555 11.619009 6.954008 7.956420 23 C 6.759136 10.210597 11.197443 6.756147 7.997360 24 C 6.292585 9.301226 9.891627 5.598244 7.133035 25 C 4.977815 7.982364 8.955260 4.460311 6.109952 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670407 29 C 7.835692 3.614951 2.350978 4.946038 5.142455 30 C 6.922922 2.342220 3.607779 4.796172 4.703922 31 C 5.602602 1.352604 4.066224 3.684738 3.674166 32 H 8.000479 6.911407 6.799193 4.784355 3.123217 33 H 6.770897 3.402648 5.061330 4.301733 2.134859 34 H 4.095725 4.775149 5.736864 0.977393 3.242187 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036188 6.844073 37 H 4.418992 8.735059 11.356041 6.572366 7.302748 38 H 6.765741 10.809858 12.668610 7.976298 8.807499 39 H 7.118183 9.739676 9.728032 5.785109 7.457396 40 H 4.922081 7.360955 7.943761 3.609417 5.608222 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364787 2.554701 4.507724 5.765582 5.433816 44 H 4.146261 2.310780 6.150718 3.359431 2.072049 45 H 3.494603 3.840857 6.765598 2.718808 2.043684 46 H 4.204262 4.648606 5.471182 2.622917 5.177454 47 H 3.462114 4.386234 6.569881 3.940318 5.954645 48 H 4.608894 3.467646 4.877599 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432133 0.000000 9 N 9.177874 11.268270 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955412 0.000000 11 C 2.201402 1.321580 5.663898 11.337281 2.085684 12 C 2.431923 3.599885 3.369584 10.035236 3.470370 13 C 3.293312 4.409502 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724269 15 C 5.734253 6.925862 3.169074 10.357247 6.777162 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031002 8.037029 2.305437 7.755985 7.346717 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245471 10.393335 6.482126 1.162500 9.107814 20 C 5.632269 7.869119 2.461145 5.389698 6.856540 21 C 6.549657 8.800957 3.730698 4.829858 7.730461 22 C 7.272731 9.523498 4.875028 3.508366 8.346522 23 C 7.192219 9.404057 5.085668 2.591194 8.173198 24 C 6.365148 8.535567 4.248332 3.508818 7.347726 25 C 5.532583 7.729310 2.867774 4.830918 6.648243 26 C 4.016758 4.363158 4.421263 11.334531 4.646426 27 C 4.388659 4.473575 5.177135 11.499833 4.768886 28 C 5.472379 5.046934 6.526384 12.812880 5.613627 29 C 6.164074 5.500203 7.201682 13.904157 6.285840 30 C 5.905935 5.406412 6.683359 13.777532 6.192895 31 C 4.901067 4.857243 5.358595 12.559023 5.422564 32 H 2.100242 2.150325 6.358963 9.661436 1.081913 33 H 3.230183 2.148998 6.156230 12.280290 3.145784 34 H 3.255723 5.040984 1.904534 8.155328 4.397428 35 H 5.083013 6.122875 3.320554 10.940878 6.138149 36 H 6.901046 8.926657 3.349461 7.712912 8.201035 37 H 6.922002 9.126699 4.072054 5.633706 8.126978 38 H 8.106149 10.337645 5.833585 3.491102 9.148681 39 H 6.621159 8.679597 4.888207 3.492273 7.483340 40 H 5.116910 7.208296 2.520881 5.645223 6.209258 41 H 4.180575 4.546515 4.919688 10.691035 4.575844 42 H 7.111246 6.225434 8.275000 14.905523 7.110293 43 H 6.702891 6.075382 7.445078 14.691180 6.961549 44 H 3.259876 3.955161 4.079745 10.964761 4.116326 45 H 2.521520 4.186220 2.760639 9.208594 3.749924 46 H 5.635317 6.960769 2.985403 9.629135 6.663783 47 H 6.634473 7.915126 3.468621 10.540260 7.739109 48 H 6.076570 6.932350 4.175688 11.318291 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965573 2.518956 1.503253 2.479210 17 C 7.207134 4.782699 4.811484 3.912242 4.669202 18 C 6.670125 4.379777 4.263666 3.667412 4.342862 19 C 10.375952 8.958935 8.918266 8.913415 9.256371 20 C 7.387265 5.359610 5.275726 4.929671 5.473849 21 C 8.380365 6.405406 6.522574 6.142140 6.763100 22 C 9.260036 7.483831 7.588110 7.339692 7.878681 23 C 9.258161 7.670883 7.619603 7.537169 7.927579 24 C 8.369508 6.824759 6.587492 6.593316 6.867882 25 C 7.391739 5.626526 5.332390 5.231775 5.558139 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633900 31 C 3.659674 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860491 5.904854 34 H 4.399756 2.662408 1.921862 2.469286 3.061160 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125504 5.740493 5.870764 4.948529 5.668809 37 H 8.625893 6.561941 6.816654 6.309081 7.040214 38 H 10.099589 8.346805 8.550943 8.270918 8.856915 39 H 8.616887 7.279934 6.927682 7.069045 7.210594 40 H 6.838904 5.136570 4.613838 4.607245 4.787272 41 H 4.020810 3.824280 2.724741 3.859923 3.813222 42 H 5.519625 6.130130 5.434799 6.172638 6.056878 43 H 4.995473 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069892 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762459 2.451106 2.423843 25 C 4.158133 3.762423 2.485270 3.716504 1.401838 26 C 3.860718 6.240574 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896817 9.538312 30 C 5.869249 8.214850 7.958865 12.718920 9.087940 31 C 4.528001 6.853190 6.606901 11.479463 7.760304 32 H 6.769542 7.948958 7.063355 8.907684 7.160209 33 H 5.721092 7.615796 7.214209 11.288844 8.079675 34 H 2.422263 4.169642 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407322 40 H 3.779972 4.033660 2.685930 4.590965 2.151840 41 H 4.884850 7.125357 6.264159 9.745233 6.892265 42 H 7.638013 10.050831 9.621921 13.914190 10.608676 43 H 6.515191 8.777073 8.662183 13.614418 9.866039 44 H 3.376297 5.132740 5.001086 9.872155 6.121535 45 H 2.554504 3.921215 3.532261 8.118618 4.475737 46 H 2.763839 4.791494 4.182290 8.565355 5.077936 47 H 2.689290 4.480356 4.393034 9.430380 5.579091 48 H 3.434350 5.703666 5.399134 10.233643 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029654 9.069741 9.021350 7.911990 6.702083 27 C 8.692661 9.599118 9.350887 8.127899 7.044139 28 C 10.075415 10.981991 10.709316 9.464476 8.405344 29 C 10.838686 11.844912 11.698454 10.508247 9.367757 30 C 10.322941 11.429215 11.445690 10.350153 9.120516 31 C 8.969659 10.099866 10.177891 9.134808 7.873276 32 H 7.943689 8.392700 8.114955 7.343103 6.834509 33 H 9.099027 10.063877 10.120580 9.215991 8.158005 34 H 5.100215 5.994681 5.839509 4.721685 3.527345 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248908 5.272166 5.287170 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035107 8.655635 7.380579 6.398151 42 H 11.915955 12.911121 12.735727 11.524933 10.406456 43 H 11.054714 12.213191 12.312600 11.262893 10.000612 44 H 7.088339 8.245431 8.554784 7.776760 6.540927 45 H 5.419355 6.517930 6.812140 6.091232 4.901716 46 H 6.433014 7.420051 7.299382 6.144384 4.914515 47 H 6.774096 7.930523 8.086617 7.124331 5.812834 48 H 7.825883 8.928164 8.927555 7.815990 6.534524 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615572 5.598572 6.415522 7.178345 7.192348 33 H 3.149600 3.674749 4.083371 4.072523 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294782 8.305979 9.593717 10.024597 9.210830 37 H 8.335272 9.139538 10.509358 11.159035 10.518829 38 H 10.049162 10.624120 12.009216 12.842772 12.380967 39 H 8.133364 8.164136 9.446267 10.582479 10.566467 40 H 5.880859 6.106286 7.445002 8.456454 8.301226 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321367 3.651393 4.732270 5.437753 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028790 4.975169 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851138 8.754367 8.538551 5.212286 5.205248 37 H 9.142087 8.406894 9.278312 5.630266 6.814942 38 H 11.035535 9.153078 10.906455 7.019316 8.938875 39 H 9.428670 7.389155 9.489488 5.009801 8.078521 40 H 7.113435 6.462210 7.567572 2.739462 5.624338 41 H 3.368912 5.261413 4.239401 3.170840 4.520488 42 H 3.389608 7.957997 4.839487 6.929728 6.060680 43 H 2.135774 7.981624 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785858 2.555358 3.025013 46 H 4.245931 7.406778 6.246592 2.638695 3.062198 47 H 4.424135 8.587783 6.821959 3.869893 2.512084 48 H 3.062223 7.870174 5.725865 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305370 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959170 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801034 10.081878 7.314891 5.415163 42 H 11.087598 12.242156 13.914291 11.557626 9.474985 43 H 9.723905 11.167433 13.133728 11.531404 9.223031 44 H 6.023354 7.103418 9.054726 8.290173 6.096510 45 H 4.826308 5.526101 7.338589 6.660538 4.587312 46 H 5.802902 6.868027 8.444693 6.372222 4.036904 47 H 5.371073 6.958175 8.858629 7.544327 5.157837 48 H 6.700412 8.105636 9.917238 8.081445 5.697067 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530109 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490493 6.392861 6.056015 4.762064 4.404352 47 H 4.891469 6.869917 5.981672 4.903237 4.822850 48 H 3.550729 5.128713 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507645884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000011 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000641 0.000000344 2 9 0.000000350 0.000001100 0.000000690 3 9 -0.000000411 0.000000426 -0.000000058 4 8 -0.000000125 -0.000000037 -0.000000076 5 7 0.000000794 -0.000000244 0.000000526 6 7 0.000000608 -0.000000504 0.000000172 7 7 0.000001065 -0.000000439 0.000000389 8 7 0.000000026 -0.000000105 0.000000086 9 7 -0.000000398 -0.000002131 -0.000001119 10 6 0.000000873 -0.000000835 0.000000358 11 6 0.000000703 -0.000000135 0.000000540 12 6 0.000000609 0.000000284 0.000000310 13 6 0.000000135 0.000000266 0.000000283 14 6 -0.000000094 0.000000630 0.000000095 15 6 -0.000000672 0.000000842 -0.000000057 16 6 -0.000000467 0.000000487 0.000000069 17 6 0.000000038 0.000000212 -0.000000030 18 6 -0.000000180 -0.000000076 -0.000000084 19 6 -0.000000467 -0.000001696 -0.000001046 20 6 -0.000000211 -0.000000482 -0.000000433 21 6 -0.000000069 -0.000000734 -0.000000413 22 6 -0.000000215 -0.000001076 -0.000000536 23 6 -0.000000244 -0.000001390 -0.000000744 24 6 -0.000000467 -0.000001146 -0.000000806 25 6 -0.000000478 -0.000000684 -0.000000541 26 6 -0.000000002 0.000000560 0.000000181 27 6 -0.000000120 0.000000360 0.000000006 28 6 -0.000000230 0.000000647 0.000000021 29 6 -0.000000017 0.000000947 0.000000376 30 6 0.000000123 0.000001132 0.000000580 31 6 0.000000023 0.000000987 0.000000403 32 1 0.000001008 -0.000001113 0.000000197 33 1 0.000000909 0.000000253 0.000000676 34 1 -0.000000195 -0.000000084 -0.000000170 35 1 -0.000000012 0.000000998 0.000000355 36 1 -0.000000018 0.000000224 0.000000022 37 1 0.000000097 -0.000000572 -0.000000156 38 1 -0.000000038 -0.000001266 -0.000000525 39 1 -0.000000594 -0.000001327 -0.000000955 40 1 -0.000000472 -0.000000629 -0.000000562 41 1 -0.000000325 0.000000110 -0.000000130 42 1 -0.000000093 0.000001119 0.000000406 43 1 0.000000240 0.000001428 0.000000746 44 1 0.000000573 0.000000438 0.000000628 45 1 0.000000491 0.000000031 0.000000328 46 1 -0.000000711 0.000000551 -0.000000256 47 1 -0.000000742 0.000001025 -0.000000070 48 1 -0.000000637 0.000001005 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002131 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000044 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= -3.64D-12 DEPred=-1.05D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.35527275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 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0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.069272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976949 6.695877 2 9 0 -1.993770 10.815512 2.800095 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111586 11.204810 5.090111 6 7 0 2.123540 10.932240 5.938795 7 7 0 2.689374 12.625404 4.551745 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765745 4.211904 11.969811 10 6 0 3.042731 11.808909 5.576661 11 6 0 1.465901 12.211273 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366639 7.119361 3.456404 16 6 0 -1.476257 7.894440 5.808789 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980462 4.691934 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115456 6.359791 10.059215 22 6 0 0.815427 5.786067 10.908556 23 6 0 2.015123 5.281617 10.386991 24 6 0 2.268605 5.359687 9.011270 25 6 0 1.327918 5.932779 8.170685 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504870 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864034 6.076396 33 1 0 0.809915 12.608170 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070129 8.957614 37 1 0 -1.029342 6.766356 10.479663 38 1 0 0.623674 5.733467 11.974789 39 1 0 3.196919 4.969025 8.608386 40 1 0 1.518712 5.986863 7.104742 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461075 10.822340 -0.974528 43 1 0 -1.567676 11.481689 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250787 10.109812 6.149149 46 1 0 -0.486054 6.498851 3.638389 47 1 0 -2.261370 6.517979 3.635952 48 1 0 -1.366072 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595186 2.844825 0.000000 6 N 5.932555 5.178542 6.183400 3.081118 1.348558 7 N 7.627049 5.317501 5.639354 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683192 13.134188 9.003074 10.162459 10 C 7.212735 5.836308 6.158337 4.061085 2.081102 11 C 6.590341 4.010532 5.247916 3.810309 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567435 12.235306 7.969154 9.163714 20 C 3.979620 7.630071 9.466301 4.743874 6.049290 21 C 4.695144 8.722175 10.823919 6.068073 7.047825 22 C 6.069150 9.946559 11.619020 6.954018 7.956430 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292586 9.301213 9.891621 5.598231 7.132997 25 C 4.977817 7.982352 8.955253 4.460296 6.109914 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000488 6.911409 6.799198 4.784351 3.123217 33 H 6.770910 3.402651 5.061324 4.301728 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844082 37 H 4.418989 8.735076 11.356060 6.572387 7.302788 38 H 6.765739 10.809867 12.668627 7.976313 8.807522 39 H 7.118185 9.739657 9.728018 5.785086 7.457338 40 H 4.922086 7.360936 7.943744 3.609385 5.608160 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043683 46 H 4.204256 4.648603 5.471177 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268241 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369580 10.035223 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712076 6.427648 1.304425 8.888074 5.983160 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245448 10.393309 6.482126 1.162500 9.107786 20 C 5.632260 7.869110 2.461145 5.389698 6.856530 21 C 6.549676 8.800977 3.730700 4.829858 7.730480 22 C 7.272742 9.523509 4.875030 3.508366 8.346533 23 C 7.192200 9.404036 5.085669 2.591194 8.173175 24 C 6.365099 8.535516 4.248331 3.508818 7.347672 25 C 5.532536 7.729263 2.867771 4.830918 6.648192 26 C 4.016761 4.363156 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768888 28 C 5.472385 5.046934 6.526385 12.812881 5.613631 29 C 6.164079 5.500204 7.201683 13.904156 6.285844 30 C 5.905938 5.406414 6.683359 13.777529 6.192898 31 C 4.901070 4.857245 5.358594 12.559019 5.422566 32 H 2.100242 2.150325 6.358954 9.661400 1.081913 33 H 3.230183 2.148998 6.156225 12.280269 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901054 8.926667 3.349461 7.712915 8.201045 37 H 6.922047 9.126746 4.072059 5.633705 8.127026 38 H 8.106175 10.337673 5.833588 3.491102 9.148710 39 H 6.621087 8.679520 4.888204 3.492273 7.483258 40 H 5.116835 7.208222 2.520877 5.645223 6.209178 41 H 4.180580 4.546510 4.919689 10.691037 4.575845 42 H 7.111251 6.225436 8.275001 14.905523 7.110298 43 H 6.702894 6.075385 7.445077 14.691177 6.961553 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521519 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663778 47 H 6.634471 7.915123 3.468624 10.540271 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670124 4.379778 4.263667 3.667413 4.342864 19 C 10.375931 8.958923 8.918262 8.913416 9.256381 20 C 7.387259 5.359606 5.275725 4.929671 5.473853 21 C 8.380384 6.405422 6.522584 6.142143 6.763100 22 C 9.260047 7.483841 7.588117 7.339694 7.878683 23 C 9.258144 7.670874 7.619601 7.537170 7.927588 24 C 8.369466 6.824732 6.587478 6.593315 6.867896 25 C 7.391700 5.626498 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399747 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625935 6.561974 6.816675 6.309088 7.040209 38 H 10.099614 8.346824 8.550955 8.270922 8.856914 39 H 8.616824 7.279894 6.927660 7.069042 7.210612 40 H 6.838840 5.136525 4.613811 4.607242 4.787293 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755401 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545368 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087939 31 C 4.528001 6.853192 6.606902 11.479460 7.760303 32 H 6.769540 7.948964 7.063352 8.907651 7.160198 33 H 5.721094 7.615805 7.214209 11.288826 8.079670 34 H 2.422265 4.169645 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872143 6.121532 45 H 2.554505 3.921223 3.532262 8.118606 4.475732 46 H 2.763839 4.791492 4.182293 8.565369 5.077943 47 H 2.689288 4.480348 4.393033 9.430390 5.579093 48 H 3.434350 5.703662 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692672 9.599128 9.350888 8.127890 7.044129 28 C 10.075426 10.982001 10.709318 9.464468 8.405335 29 C 10.838695 11.844921 11.698454 10.508238 9.367748 30 C 10.322949 11.429222 11.445689 10.350143 9.120506 31 C 8.969668 10.099873 10.177889 9.134797 7.873264 32 H 7.943710 8.392711 8.114929 7.343042 6.834453 33 H 9.099045 10.063887 10.120566 9.215954 8.157970 34 H 5.100226 5.994689 5.839508 4.721673 3.527331 35 H 6.800812 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035118 8.655637 7.380571 6.398141 42 H 11.915965 12.911130 12.735728 11.524925 10.406447 43 H 11.054722 12.213197 12.312598 11.262883 10.000602 44 H 7.088353 8.245439 8.554775 7.776735 6.540903 45 H 5.419372 6.517939 6.812130 6.091203 4.901686 46 H 6.433015 7.420056 7.299395 6.144403 4.914534 47 H 6.774089 7.930519 8.086625 7.124350 5.812852 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598574 6.415527 7.178349 7.192352 33 H 3.149597 3.674744 4.083366 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159053 10.518846 38 H 10.049176 10.624136 12.009231 12.842786 12.380979 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220765 47 H 4.003937 4.722988 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851139 8.754376 8.538562 5.212289 5.205248 37 H 9.142105 8.406943 9.278352 5.630285 6.814949 38 H 11.035547 9.153109 10.906479 7.019329 8.938878 39 H 9.428652 7.389061 9.489431 5.009781 8.078516 40 H 7.113415 6.462124 7.567515 2.739431 5.624333 41 H 3.368912 5.261414 4.239395 3.170842 4.520487 42 H 3.389608 7.958002 4.839484 6.929729 6.060679 43 H 2.135774 7.981628 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801054 10.081894 7.314874 5.415140 42 H 11.087598 12.242174 13.914305 11.557611 9.474969 43 H 9.723905 11.167449 13.133739 11.531387 9.223014 44 H 6.023363 7.103450 9.054743 8.290136 6.096470 45 H 4.826318 5.526138 7.338608 6.660496 4.587264 46 H 5.802899 6.868023 8.444695 6.372247 4.036932 47 H 5.371062 6.958158 8.858619 7.544354 5.157868 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869917 5.981673 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510209901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3634 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2287 204. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000069 0.000000702 0.000000207 2 9 0.000000308 0.000001114 0.000000648 3 9 -0.000000363 0.000000435 -0.000000098 4 8 -0.000000150 -0.000000015 -0.000000124 5 7 0.000000632 -0.000000066 0.000000309 6 7 0.000000743 -0.000000607 0.000000223 7 7 0.000001012 -0.000000460 0.000000540 8 7 -0.000000402 0.000000178 -0.000000308 9 7 -0.000000440 -0.000002097 -0.000001150 10 6 0.000000930 -0.000000721 0.000000263 11 6 0.000000955 -0.000000113 0.000000550 12 6 0.000000383 0.000000119 0.000000480 13 6 -0.000000047 0.000000404 0.000000058 14 6 -0.000000243 0.000000675 0.000000202 15 6 -0.000000537 0.000000796 -0.000000070 16 6 0.000000207 0.000000366 0.000000112 17 6 -0.000000139 0.000000223 0.000000145 18 6 -0.000000140 -0.000000090 -0.000000202 19 6 -0.000000554 -0.000001679 -0.000001131 20 6 -0.000000198 -0.000000562 -0.000000266 21 6 -0.000000072 -0.000000681 -0.000000233 22 6 0.000000076 -0.000001201 -0.000000591 23 6 -0.000000334 -0.000001339 -0.000000730 24 6 -0.000000466 -0.000001196 -0.000000612 25 6 -0.000000291 -0.000000845 -0.000000603 26 6 -0.000000000 0.000000559 0.000000285 27 6 -0.000000232 0.000000425 0.000000076 28 6 -0.000000185 0.000000549 0.000000189 29 6 -0.000000117 0.000000994 0.000000337 30 6 0.000000113 0.000001147 0.000000508 31 6 0.000000249 0.000000892 0.000000560 32 1 0.000000954 -0.000001088 0.000000186 33 1 0.000000869 0.000000201 0.000000672 34 1 -0.000000130 -0.000000172 -0.000000155 35 1 -0.000000040 0.000000858 0.000000374 36 1 0.000000012 0.000000186 0.000000133 37 1 0.000000061 -0.000000486 -0.000000172 38 1 -0.000000034 -0.000001222 -0.000000564 39 1 -0.000000657 -0.000001343 -0.000000966 40 1 -0.000000541 -0.000000601 -0.000000623 41 1 -0.000000270 0.000000100 -0.000000177 42 1 -0.000000094 0.000001123 0.000000391 43 1 0.000000231 0.000001430 0.000000741 44 1 0.000000674 0.000000472 0.000000574 45 1 0.000000520 0.000000036 0.000000363 46 1 -0.000000791 0.000000548 -0.000000287 47 1 -0.000000755 0.000001038 -0.000000071 48 1 -0.000000638 0.000001016 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000047 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= -2.96D-11 DEPred=-1.07D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.63971743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00001 0.00001 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54226 D18 -0.60329 0.00000 0.00000 0.00001 0.00001 -0.60328 D19 -2.64333 0.00000 0.00000 0.00001 0.00001 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80571 D65 -1.77086 -0.00000 0.00000 -0.00001 -0.00001 -1.77087 D66 1.34334 -0.00000 0.00000 -0.00001 -0.00001 1.34333 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86644 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10477 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87564 -0.00000 0.00000 -0.00003 -0.00003 2.87561 D74 -0.26698 -0.00000 0.00000 -0.00003 -0.00003 -0.26700 D75 -0.28150 -0.00000 0.00000 -0.00003 -0.00003 -0.28153 D76 2.85906 -0.00000 0.00000 -0.00003 -0.00003 2.85903 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 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0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.131791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976958 6.695880 2 9 0 -1.993773 10.815504 2.800088 3 9 0 2.388020 9.358663 -0.035166 4 8 0 1.080973 8.426204 4.480686 5 7 0 1.111576 11.204818 5.090111 6 7 0 2.123530 10.932253 5.938795 7 7 0 2.689354 12.625424 4.551750 8 7 0 -0.489881 7.380820 6.490541 9 7 0 3.765738 4.211878 11.969803 10 6 0 3.042715 11.808930 5.576664 11 6 0 1.465885 12.211285 4.272136 12 6 0 -0.110290 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366628 7.119355 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277419 8.050794 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980457 4.691914 11.259659 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115437 6.359825 10.059220 22 6 0 0.815445 5.786094 10.908558 23 6 0 2.015121 5.281604 10.386986 24 6 0 2.268585 5.359640 9.011261 25 6 0 1.327901 5.932739 8.170678 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300810 9.718927 0.666422 29 6 0 0.337353 10.504868 0.054686 30 6 0 -0.781142 10.868669 0.796916 31 6 0 -0.894114 10.438528 2.108583 32 1 0 4.000714 11.864060 6.076401 33 1 0 0.809897 12.608179 3.509861 34 1 0 0.896690 7.978655 5.329824 35 1 0 -2.211441 8.977878 4.142838 36 1 0 -2.733961 7.070142 8.957620 37 1 0 -1.029306 6.766423 10.479672 38 1 0 0.623706 5.733521 11.974796 39 1 0 3.196884 4.968947 8.608372 40 1 0 1.518680 5.986798 7.104730 41 1 0 1.958582 8.674425 2.424224 42 1 0 0.461084 10.822338 -0.974527 43 1 0 -1.567674 11.481679 0.370860 44 1 0 -0.941773 11.084258 4.839885 45 1 0 -0.250794 10.109815 6.149148 46 1 0 -0.486042 6.498847 3.638395 47 1 0 -2.261358 6.517972 3.635950 48 1 0 -1.366057 7.427751 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916997 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441695 3.878010 5.595183 2.844826 0.000000 6 N 5.932544 5.178542 6.183394 3.081118 1.348558 7 N 7.627037 5.317501 5.639356 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756797 4.375938 9 N 9.342715 12.683198 13.134184 9.003076 10.162478 10 C 7.212724 5.836307 6.158334 4.061088 2.081102 11 C 6.590329 4.010531 5.247918 3.810313 1.344467 12 C 4.083882 3.009822 5.825650 2.419679 1.444906 13 C 4.031206 2.881971 4.878930 1.402647 2.495100 14 C 2.845561 3.002847 5.874924 2.437505 3.842947 15 C 3.712533 3.805992 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972452 5.920370 18 C 2.540604 6.347049 8.769553 4.067624 5.338465 19 C 8.183045 11.567440 12.235302 7.969155 9.163731 20 C 3.979620 7.630073 9.466298 4.743873 6.049295 21 C 4.695146 8.722168 10.823907 6.068061 7.047806 22 C 6.069151 9.946555 11.619008 6.954008 7.956418 23 C 6.759136 10.210597 11.197443 6.756147 7.997359 24 C 6.292585 9.301226 9.891627 5.598244 7.133035 25 C 4.977815 7.982365 8.955260 4.460312 6.109952 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033369 4.670407 29 C 7.835692 3.614951 2.350978 4.946038 5.142456 30 C 6.922922 2.342220 3.607779 4.796172 4.703923 31 C 5.602602 1.352604 4.066224 3.684738 3.674166 32 H 8.000477 6.911408 6.799195 4.784354 3.123217 33 H 6.770898 3.402650 5.061329 4.301733 2.134859 34 H 4.095725 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036188 6.844072 37 H 4.418992 8.735059 11.356040 6.572365 7.302746 38 H 6.765741 10.809857 12.668609 7.976297 8.807497 39 H 7.118182 9.739677 9.728032 5.785109 7.457396 40 H 4.922081 7.360956 7.943762 3.609418 5.608223 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364787 2.554701 4.507724 5.765582 5.433816 44 H 4.146262 2.310780 6.150718 3.359431 2.072049 45 H 3.494602 3.840857 6.765598 2.718808 2.043684 46 H 4.204262 4.648606 5.471182 2.622918 5.177454 47 H 3.462114 4.386234 6.569881 3.940318 5.954645 48 H 4.608894 3.467646 4.877599 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443762 6.432132 0.000000 9 N 9.177872 11.268268 7.627240 0.000000 10 C 1.320834 1.357194 5.737819 9.955409 0.000000 11 C 2.201402 1.321580 5.663897 11.337279 2.085684 12 C 2.431923 3.599885 3.369584 10.035235 3.470370 13 C 3.293311 4.409502 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169074 10.357246 6.777162 16 C 4.712076 6.427648 1.304424 8.888072 5.983160 17 C 6.031001 8.037028 2.305437 7.755985 7.346715 18 C 5.243597 7.367129 1.377548 6.858366 6.549687 19 C 8.245469 10.393333 6.482125 1.162500 9.107811 20 C 5.632267 7.869117 2.461145 5.389697 6.856538 21 C 6.549654 8.800955 3.730698 4.829857 7.730457 22 C 7.272729 9.523496 4.875028 3.508365 8.346519 23 C 7.192217 9.404055 5.085668 2.591194 8.173196 24 C 6.365147 8.535566 4.248332 3.508817 7.347725 25 C 5.532583 7.729310 2.867774 4.830918 6.648242 26 C 4.016759 4.363158 4.421263 11.334531 4.646426 27 C 4.388660 4.473575 5.177134 11.499833 4.768887 28 C 5.472380 5.046935 6.526384 12.812879 5.613628 29 C 6.164075 5.500205 7.201682 13.904156 6.285841 30 C 5.905936 5.406414 6.683359 13.777531 6.192896 31 C 4.901067 4.857245 5.358595 12.559022 5.422565 32 H 2.100242 2.150325 6.358962 9.661433 1.081913 33 H 3.230183 2.148998 6.156230 12.280289 3.145784 34 H 3.255722 5.040983 1.904534 8.155327 4.397427 35 H 5.083013 6.122875 3.320554 10.940878 6.138149 36 H 6.901045 8.926656 3.349461 7.712912 8.201034 37 H 6.921999 9.126696 4.072054 5.633706 8.126974 38 H 8.106145 10.337642 5.833585 3.491101 9.148677 39 H 6.621159 8.679596 4.888207 3.492273 7.483340 40 H 5.116911 7.208297 2.520882 5.645223 6.209259 41 H 4.180575 4.546514 4.919688 10.691034 4.575844 42 H 7.111247 6.225436 8.275000 14.905522 7.110295 43 H 6.702892 6.075384 7.445078 14.691180 6.961550 44 H 3.259875 3.955161 4.079746 10.964761 4.116326 45 H 2.521520 4.186220 2.760639 9.208594 3.749924 46 H 5.635317 6.960769 2.985403 9.629134 6.663783 47 H 6.634472 7.915126 3.468621 10.540259 7.739109 48 H 6.076570 6.932351 4.175688 11.318290 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445423 2.965574 2.518956 1.503253 2.479210 17 C 7.207133 4.782699 4.811484 3.912242 4.669203 18 C 6.670124 4.379777 4.263666 3.667412 4.342862 19 C 10.375950 8.958934 8.918265 8.913415 9.256371 20 C 7.387264 5.359610 5.275726 4.929671 5.473849 21 C 8.380364 6.405406 6.522573 6.142140 6.763101 22 C 9.260034 7.483831 7.588110 7.339692 7.878681 23 C 9.258160 7.670883 7.619603 7.537169 7.927579 24 C 8.369508 6.824759 6.587492 6.593316 6.867881 25 C 7.391739 5.626526 5.332391 5.231776 5.558139 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633900 31 C 3.659675 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860491 5.904854 34 H 4.399755 2.662408 1.921862 2.469286 3.061160 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125503 5.740493 5.870764 4.948529 5.668809 37 H 8.625890 6.561940 6.816654 6.309081 7.040215 38 H 10.099587 8.346804 8.550942 8.270918 8.856915 39 H 8.616887 7.279935 6.927682 7.069045 7.210593 40 H 6.838904 5.136572 4.613839 4.607245 4.787271 41 H 4.020810 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056878 43 H 4.995474 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069892 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451105 2.423843 25 C 4.158133 3.762423 2.485271 3.716503 1.401838 26 C 3.860718 6.240574 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522537 7.896949 11.845199 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718920 9.087940 31 C 4.528001 6.853190 6.606901 11.479463 7.760304 32 H 6.769541 7.948956 7.063353 8.907681 7.160207 33 H 5.721093 7.615796 7.214208 11.288843 8.079674 34 H 2.422263 4.169642 3.154444 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737487 2.728302 4.581502 2.162680 38 H 6.862874 5.066015 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674493 3.407322 40 H 3.779972 4.033660 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050831 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376298 5.132740 5.001087 9.872155 6.121536 45 H 2.554504 3.921214 3.532261 8.118618 4.475737 46 H 2.763839 4.791495 4.182290 8.565354 5.077936 47 H 2.689290 4.480356 4.393034 9.430380 5.579091 48 H 3.434350 5.703666 5.399134 10.233642 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029654 9.069740 9.021350 7.911990 6.702083 27 C 8.692660 9.599117 9.350886 8.127899 7.044139 28 C 10.075414 10.981990 10.709315 9.464476 8.405344 29 C 10.838685 11.844912 11.698453 10.508247 9.367757 30 C 10.322941 11.429215 11.445690 10.350154 9.120517 31 C 8.969659 10.099866 10.177891 9.134808 7.873276 32 H 7.943686 8.392696 8.114952 7.343102 6.834508 33 H 9.099026 10.063876 10.120579 9.215991 8.158005 34 H 5.100215 5.994681 5.839508 4.721685 3.527345 35 H 6.800810 8.069975 8.397360 7.540811 6.166304 36 H 2.928266 4.248908 5.272166 5.287169 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243306 9.035106 8.655635 7.380579 6.398151 42 H 11.915954 12.911121 12.735727 11.524933 10.406456 43 H 11.054714 12.213190 12.312600 11.262893 10.000612 44 H 7.088339 8.245431 8.554784 7.776761 6.540928 45 H 5.419355 6.517930 6.812141 6.091233 4.901717 46 H 6.433014 7.420051 7.299382 6.144384 4.914515 47 H 6.774097 7.930523 8.086617 7.124331 5.812834 48 H 7.825883 8.928164 8.927555 7.815990 6.534523 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615572 5.598573 6.415524 7.178346 7.192350 33 H 3.149600 3.674748 4.083371 4.072523 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294782 8.305979 9.593717 10.024597 9.210830 37 H 8.335272 9.139537 10.509357 11.159034 10.518828 38 H 10.049162 10.624119 12.009215 12.842771 12.380966 39 H 8.133365 8.164136 9.446267 10.582479 10.566467 40 H 5.880860 6.106286 7.445003 8.456454 8.301226 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321367 3.651393 4.732270 5.437753 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028789 4.975168 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851138 8.754365 8.538551 5.212285 5.205249 37 H 9.142087 8.406889 9.278310 5.630266 6.814942 38 H 11.035534 9.153074 10.906453 7.019316 8.938875 39 H 9.428670 7.389154 9.489488 5.009801 8.078521 40 H 7.113435 6.462210 7.567572 2.739463 5.624338 41 H 3.368912 5.261414 4.239400 3.170840 4.520489 42 H 3.389608 7.957999 4.839487 6.929728 6.060680 43 H 2.135774 7.981626 4.095751 6.552526 4.572884 44 H 2.807000 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785858 2.555358 3.025013 46 H 4.245931 7.406778 6.246592 2.638695 3.062198 47 H 4.424135 8.587782 6.821959 3.869893 2.512084 48 H 3.062223 7.870174 5.725865 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305371 0.000000 38 H 4.707848 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801033 10.081877 7.314892 5.415163 42 H 11.087598 12.242156 13.914290 11.557626 9.474986 43 H 9.723905 11.167432 13.133727 11.531404 9.223031 44 H 6.023355 7.103418 9.054726 8.290174 6.096511 45 H 4.826308 5.526100 7.338588 6.660539 4.587314 46 H 5.802902 6.868027 8.444693 6.372222 4.036903 47 H 5.371073 6.958176 8.858629 7.544327 5.157836 48 H 6.700412 8.105636 9.917238 8.081445 5.697067 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490493 6.392861 6.056015 4.762064 4.404352 47 H 4.891469 6.869917 5.981671 4.903237 4.822849 48 H 3.550730 5.128713 4.541503 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508069717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1395 611. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000054 0.000000641 0.000000336 2 9 0.000000344 0.000001103 0.000000694 3 9 -0.000000408 0.000000425 -0.000000060 4 8 -0.000000127 -0.000000036 -0.000000073 5 7 0.000000763 -0.000000219 0.000000497 6 7 0.000000656 -0.000000529 0.000000231 7 7 0.000001014 -0.000000477 0.000000396 8 7 0.000000020 -0.000000104 0.000000080 9 7 -0.000000417 -0.000002120 -0.000001136 10 6 0.000000877 -0.000000808 0.000000330 11 6 0.000000756 -0.000000086 0.000000518 12 6 0.000000587 0.000000250 0.000000304 13 6 0.000000130 0.000000261 0.000000269 14 6 -0.000000093 0.000000626 0.000000106 15 6 -0.000000673 0.000000848 -0.000000056 16 6 -0.000000482 0.000000498 0.000000061 17 6 0.000000036 0.000000215 -0.000000037 18 6 -0.000000162 -0.000000088 -0.000000062 19 6 -0.000000339 -0.000001773 -0.000000932 20 6 -0.000000219 -0.000000475 -0.000000443 21 6 -0.000000081 -0.000000729 -0.000000415 22 6 -0.000000298 -0.000001037 -0.000000519 23 6 -0.000000267 -0.000001379 -0.000000752 24 6 -0.000000467 -0.000001132 -0.000000902 25 6 -0.000000484 -0.000000678 -0.000000561 26 6 0.000000004 0.000000563 0.000000172 27 6 -0.000000129 0.000000364 0.000000008 28 6 -0.000000241 0.000000651 0.000000026 29 6 -0.000000011 0.000000945 0.000000375 30 6 0.000000122 0.000001132 0.000000584 31 6 0.000000039 0.000000979 0.000000400 32 1 0.000000995 -0.000001118 0.000000194 33 1 0.000000918 0.000000244 0.000000693 34 1 -0.000000194 -0.000000085 -0.000000169 35 1 -0.000000006 0.000000997 0.000000357 36 1 -0.000000021 0.000000221 0.000000031 37 1 0.000000100 -0.000000574 -0.000000159 38 1 -0.000000038 -0.000001267 -0.000000515 39 1 -0.000000582 -0.000001333 -0.000000958 40 1 -0.000000473 -0.000000630 -0.000000556 41 1 -0.000000326 0.000000111 -0.000000130 42 1 -0.000000094 0.000001119 0.000000407 43 1 0.000000238 0.000001430 0.000000745 44 1 0.000000574 0.000000440 0.000000631 45 1 0.000000492 0.000000036 0.000000338 46 1 -0.000000712 0.000000552 -0.000000257 47 1 -0.000000739 0.000001024 -0.000000071 48 1 -0.000000636 0.000001002 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000044 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.91D-11 DEPred=-1.13D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.35797804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00001 -0.00001 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.061654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800095 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111586 11.204810 5.090111 6 7 0 2.123539 10.932240 5.938795 7 7 0 2.689373 12.625404 4.551745 8 7 0 -0.489883 7.380823 6.490543 9 7 0 3.765745 4.211903 11.969811 10 6 0 3.042730 11.808910 5.576661 11 6 0 1.465900 12.211273 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366639 7.119361 3.456404 16 6 0 -1.476257 7.894440 5.808789 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980461 4.691933 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115456 6.359792 10.059215 22 6 0 0.815428 5.786068 10.908556 23 6 0 2.015123 5.281617 10.386990 24 6 0 2.268604 5.359686 9.011270 25 6 0 1.327917 5.932778 8.170685 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504870 0.054685 30 6 0 -0.781144 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864034 6.076395 33 1 0 0.809914 12.608171 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070130 8.957614 37 1 0 -1.029341 6.766358 10.479663 38 1 0 0.623675 5.733468 11.974789 39 1 0 3.196918 4.969023 8.608386 40 1 0 1.518711 5.986861 7.104741 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461076 10.822340 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250787 10.109812 6.149149 46 1 0 -0.486054 6.498850 3.638389 47 1 0 -2.261369 6.517979 3.635952 48 1 0 -1.366071 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595186 2.844825 0.000000 6 N 5.932554 5.178542 6.183400 3.081118 1.348558 7 N 7.627049 5.317501 5.639354 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683192 13.134188 9.003074 10.162459 10 C 7.212735 5.836308 6.158337 4.061085 2.081102 11 C 6.590341 4.010532 5.247916 3.810309 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225248 7.157401 2.930196 4.262860 17 C 1.713002 6.334363 9.519323 4.972455 5.920377 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567435 12.235306 7.969154 9.163715 20 C 3.979620 7.630071 9.466301 4.743874 6.049290 21 C 4.695144 8.722175 10.823919 6.068072 7.047824 22 C 6.069150 9.946559 11.619020 6.954017 7.956430 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292586 9.301214 9.891621 5.598231 7.132998 25 C 4.977817 7.982352 8.955253 4.460297 6.109915 26 C 5.261051 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602604 1.352604 4.066225 3.684738 3.674168 32 H 8.000488 6.911409 6.799198 4.784351 3.123217 33 H 6.770910 3.402651 5.061325 4.301728 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036191 6.844082 37 H 4.418989 8.735075 11.356060 6.572386 7.302787 38 H 6.765739 10.809866 12.668626 7.976312 8.807522 39 H 7.118185 9.739657 9.728019 5.785086 7.457339 40 H 4.922086 7.360936 7.943745 3.609386 5.608162 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494614 3.840855 6.765600 2.718808 2.043683 46 H 4.204256 4.648603 5.471178 2.622917 5.177452 47 H 3.462102 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177850 11.268242 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955382 0.000000 11 C 2.201402 1.321580 5.663892 11.337259 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712076 6.427648 1.304425 8.888073 5.983160 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245448 10.393310 6.482126 1.162500 9.107787 20 C 5.632260 7.869110 2.461145 5.389698 6.856531 21 C 6.549675 8.800976 3.730700 4.829858 7.730480 22 C 7.272741 9.523509 4.875030 3.508366 8.346533 23 C 7.192200 9.404037 5.085669 2.591194 8.173176 24 C 6.365101 8.535518 4.248331 3.508817 7.347673 25 C 5.532538 7.729265 2.867771 4.830918 6.648194 26 C 4.016761 4.363156 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768888 28 C 5.472385 5.046933 6.526385 12.812881 5.613631 29 C 6.164079 5.500204 7.201683 13.904156 6.285844 30 C 5.905938 5.406414 6.683359 13.777529 6.192898 31 C 4.901069 4.857244 5.358594 12.559019 5.422566 32 H 2.100242 2.150325 6.358954 9.661401 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320554 10.940878 6.138146 36 H 6.901054 8.926667 3.349461 7.712915 8.201044 37 H 6.922045 9.126744 4.072059 5.633705 8.127024 38 H 8.106174 10.337672 5.833588 3.491102 9.148709 39 H 6.621089 8.679522 4.888204 3.492273 7.483261 40 H 5.116838 7.208224 2.520877 5.645222 6.209181 41 H 4.180580 4.546510 4.919689 10.691037 4.575845 42 H 7.111251 6.225435 8.275001 14.905523 7.110297 43 H 6.702894 6.075385 7.445077 14.691177 6.961552 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663778 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670124 4.379778 4.263667 3.667413 4.342864 19 C 10.375932 8.958924 8.918262 8.913416 9.256380 20 C 7.387259 5.359606 5.275725 4.929671 5.473853 21 C 8.380383 6.405421 6.522583 6.142143 6.763100 22 C 9.260047 7.483840 7.588117 7.339694 7.878683 23 C 9.258145 7.670875 7.619601 7.537170 7.927588 24 C 8.369468 6.824733 6.587479 6.593315 6.867895 25 C 7.391701 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562010 3.123708 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625934 6.561973 6.816674 6.309087 7.040209 38 H 10.099613 8.346823 8.550955 8.270922 8.856914 39 H 8.616826 7.279895 6.927661 7.069042 7.210611 40 H 6.838842 5.136527 4.613812 4.607242 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056877 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545368 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087939 31 C 4.528001 6.853192 6.606902 11.479460 7.760303 32 H 6.769540 7.948964 7.063352 8.907653 7.160198 33 H 5.721093 7.615805 7.214209 11.288826 8.079670 34 H 2.422265 4.169645 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407322 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745234 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132747 5.001087 9.872144 6.121532 45 H 2.554505 3.921223 3.532262 8.118606 4.475732 46 H 2.763839 4.791492 4.182293 8.565368 5.077943 47 H 2.689288 4.480348 4.393033 9.430390 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029664 9.069748 9.021349 7.911979 6.702072 27 C 8.692672 9.599127 9.350888 8.127890 7.044130 28 C 10.075426 10.982001 10.709318 9.464468 8.405336 29 C 10.838695 11.844921 11.698454 10.508239 9.367748 30 C 10.322949 11.429222 11.445689 10.350144 9.120506 31 C 8.969667 10.099872 10.177889 9.134797 7.873265 32 H 7.943709 8.392711 8.114930 7.343044 6.834455 33 H 9.099044 10.063887 10.120566 9.215955 8.157971 34 H 5.100226 5.994689 5.839508 4.721673 3.527331 35 H 6.800812 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243318 9.035118 8.655637 7.380571 6.398141 42 H 11.915964 12.911130 12.735728 11.524926 10.406448 43 H 11.054722 12.213197 12.312598 11.262883 10.000602 44 H 7.088352 8.245439 8.554775 7.776736 6.540903 45 H 5.419371 6.517939 6.812130 6.091204 4.901687 46 H 6.433015 7.420056 7.299395 6.144403 4.914533 47 H 6.774089 7.930519 8.086625 7.124349 5.812852 48 H 7.825884 8.928167 8.927565 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178349 7.192352 33 H 3.149597 3.674744 4.083367 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294784 8.305981 9.593718 10.024598 9.210831 37 H 8.335291 9.139557 10.509377 11.159053 10.518846 38 H 10.049175 10.624135 12.009231 12.842785 12.380979 39 H 8.133346 8.164119 9.446252 10.582464 10.566450 40 H 5.880837 6.106265 7.444985 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851139 8.754376 8.538562 5.212289 5.205248 37 H 9.142105 8.406942 9.278351 5.630285 6.814948 38 H 11.035546 9.153108 10.906478 7.019329 8.938878 39 H 9.428652 7.389064 9.489433 5.009781 8.078516 40 H 7.113415 6.462127 7.567517 2.739432 5.624333 41 H 3.368912 5.261414 4.239395 3.170842 4.520487 42 H 3.389608 7.958002 4.839484 6.929729 6.060679 43 H 2.135774 7.981628 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801054 10.081894 7.314874 5.415141 42 H 11.087598 12.242174 13.914304 11.557612 9.474969 43 H 9.723905 11.167449 13.133738 11.531387 9.223014 44 H 6.023362 7.103449 9.054743 8.290137 6.096471 45 H 4.826317 5.526136 7.338607 6.660497 4.587266 46 H 5.802899 6.868024 8.444695 6.372246 4.036931 47 H 5.371062 6.958158 8.858620 7.544353 5.157867 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981673 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510224317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2440 2173. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000053 0.000000706 0.000000181 2 9 0.000000299 0.000001119 0.000000652 3 9 -0.000000356 0.000000433 -0.000000104 4 8 -0.000000146 -0.000000017 -0.000000126 5 7 0.000000549 -0.000000033 0.000000238 6 7 0.000000823 -0.000000646 0.000000315 7 7 0.000000942 -0.000000526 0.000000563 8 7 -0.000000430 0.000000196 -0.000000331 9 7 -0.000000517 -0.000002051 -0.000001219 10 6 0.000000941 -0.000000660 0.000000208 11 6 0.000001055 -0.000000042 0.000000538 12 6 0.000000339 0.000000071 0.000000475 13 6 -0.000000064 0.000000413 0.000000034 14 6 -0.000000249 0.000000675 0.000000230 15 6 -0.000000535 0.000000800 -0.000000067 16 6 0.000000203 0.000000362 0.000000110 17 6 -0.000000145 0.000000224 0.000000151 18 6 -0.000000096 -0.000000109 -0.000000187 19 6 -0.000000234 -0.000001873 -0.000000844 20 6 -0.000000199 -0.000000562 -0.000000270 21 6 -0.000000070 -0.000000679 -0.000000271 22 6 -0.000000080 -0.000001132 -0.000000542 23 6 -0.000000476 -0.000001254 -0.000000850 24 6 -0.000000452 -0.000001177 -0.000000790 25 6 -0.000000332 -0.000000824 -0.000000599 26 6 0.000000007 0.000000564 0.000000276 27 6 -0.000000261 0.000000434 0.000000095 28 6 -0.000000183 0.000000544 0.000000198 29 6 -0.000000113 0.000000995 0.000000327 30 6 0.000000096 0.000001153 0.000000519 31 6 0.000000291 0.000000867 0.000000569 32 1 0.000000941 -0.000001099 0.000000190 33 1 0.000000869 0.000000186 0.000000687 34 1 -0.000000125 -0.000000176 -0.000000148 35 1 -0.000000031 0.000000852 0.000000377 36 1 0.000000003 0.000000183 0.000000146 37 1 0.000000068 -0.000000494 -0.000000168 38 1 -0.000000015 -0.000001238 -0.000000536 39 1 -0.000000623 -0.000001358 -0.000000951 40 1 -0.000000533 -0.000000604 -0.000000612 41 1 -0.000000269 0.000000100 -0.000000181 42 1 -0.000000093 0.000001125 0.000000388 43 1 0.000000230 0.000001433 0.000000738 44 1 0.000000684 0.000000478 0.000000580 45 1 0.000000526 0.000000041 0.000000369 46 1 -0.000000796 0.000000548 -0.000000291 47 1 -0.000000751 0.000001038 -0.000000074 48 1 -0.000000638 0.000001012 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000046 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 9.50D-11 DEPred=-1.06D-11 R=-8.95D+00 Trust test=-8.95D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.12846955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.268587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976958 6.695880 2 9 0 -1.993772 10.815504 2.800088 3 9 0 2.388020 9.358662 -0.035167 4 8 0 1.080974 8.426203 4.480686 5 7 0 1.111577 11.204818 5.090110 6 7 0 2.123531 10.932254 5.938794 7 7 0 2.689355 12.625424 4.551748 8 7 0 -0.489881 7.380820 6.490542 9 7 0 3.765738 4.211878 11.969804 10 6 0 3.042716 11.808930 5.576663 11 6 0 1.465885 12.211284 4.272135 12 6 0 -0.110289 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366628 7.119356 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277419 8.050794 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980457 4.691914 11.259660 20 6 0 0.122772 6.436819 8.679321 21 6 0 -0.115438 6.359822 10.059220 22 6 0 0.815443 5.786092 10.908558 23 6 0 2.015121 5.281604 10.386986 24 6 0 2.268587 5.359643 9.011261 25 6 0 1.327902 5.932741 8.170678 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300809 9.718927 0.666422 29 6 0 0.337353 10.504868 0.054686 30 6 0 -0.781142 10.868669 0.796917 31 6 0 -0.894114 10.438528 2.108584 32 1 0 4.000715 11.864061 6.076399 33 1 0 0.809897 12.608179 3.509860 34 1 0 0.896690 7.978655 5.329824 35 1 0 -2.211441 8.977879 4.142838 36 1 0 -2.733961 7.070142 8.957620 37 1 0 -1.029309 6.766418 10.479671 38 1 0 0.623703 5.733516 11.974795 39 1 0 3.196886 4.968952 8.608373 40 1 0 1.518683 5.986803 7.104731 41 1 0 1.958582 8.674424 2.424223 42 1 0 0.461083 10.822338 -0.974527 43 1 0 -1.567674 11.481679 0.370861 44 1 0 -0.941772 11.084257 4.839886 45 1 0 -0.250792 10.109815 6.149149 46 1 0 -0.486043 6.498847 3.638395 47 1 0 -2.261359 6.517972 3.635950 48 1 0 -1.366057 7.427751 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916997 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792784 0.000000 5 N 5.441696 3.878009 5.595182 2.844826 0.000000 6 N 5.932546 5.178541 6.183394 3.081119 1.348558 7 N 7.627038 5.317499 5.639355 4.497265 2.190282 8 N 2.553689 5.261007 7.401287 2.756797 4.375939 9 N 9.342716 12.683198 13.134185 9.003076 10.162478 10 C 7.212726 5.836306 6.158334 4.061089 2.081102 11 C 6.590330 4.010530 5.247918 3.810314 1.344467 12 C 4.083883 3.009822 5.825650 2.419679 1.444906 13 C 4.031207 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712533 3.805992 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972452 5.920371 18 C 2.540604 6.347048 8.769553 4.067624 5.338466 19 C 8.183045 11.567440 12.235303 7.969156 9.163732 20 C 3.979620 7.630073 9.466299 4.743874 6.049296 21 C 4.695145 8.722169 10.823908 6.068062 7.047809 22 C 6.069151 9.946555 11.619009 6.954009 7.956421 23 C 6.759136 10.210597 11.197443 6.756147 7.997360 24 C 6.292585 9.301225 9.891627 5.598243 7.133034 25 C 4.977816 7.982364 8.955260 4.460311 6.109950 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670407 29 C 7.835692 3.614951 2.350978 4.946038 5.142455 30 C 6.922922 2.342220 3.607779 4.796172 4.703923 31 C 5.602602 1.352604 4.066224 3.684738 3.674166 32 H 8.000479 6.911407 6.799194 4.784355 3.123217 33 H 6.770898 3.402648 5.061329 4.301733 2.134859 34 H 4.095725 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036188 6.844074 37 H 4.418992 8.735060 11.356041 6.572367 7.302750 38 H 6.765741 10.809858 12.668610 7.976299 8.807501 39 H 7.118183 9.739675 9.728031 5.785108 7.457393 40 H 4.922082 7.360954 7.943760 3.609415 5.608219 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364787 2.554701 4.507724 5.765582 5.433816 44 H 4.146262 2.310780 6.150718 3.359431 2.072049 45 H 3.494603 3.840857 6.765598 2.718808 2.043684 46 H 4.204262 4.648606 5.471182 2.622917 5.177454 47 H 3.462113 4.386234 6.569881 3.940318 5.954645 48 H 4.608893 3.467646 4.877599 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432133 0.000000 9 N 9.177874 11.268269 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955411 0.000000 11 C 2.201402 1.321580 5.663898 11.337280 2.085684 12 C 2.431923 3.599885 3.369584 10.035235 3.470370 13 C 3.293312 4.409502 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724269 15 C 5.734253 6.925862 3.169075 10.357247 6.777162 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031002 8.037030 2.305437 7.755985 7.346717 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245470 10.393334 6.482126 1.162500 9.107813 20 C 5.632269 7.869119 2.461145 5.389698 6.856540 21 C 6.549658 8.800958 3.730698 4.829858 7.730462 22 C 7.272732 9.523499 4.875028 3.508366 8.346523 23 C 7.192219 9.404057 5.085669 2.591194 8.173197 24 C 6.365146 8.535565 4.248332 3.508817 7.347724 25 C 5.532581 7.729308 2.867774 4.830918 6.648241 26 C 4.016758 4.363158 4.421263 11.334531 4.646426 27 C 4.388660 4.473575 5.177135 11.499833 4.768886 28 C 5.472380 5.046934 6.526384 12.812880 5.613628 29 C 6.164075 5.500203 7.201682 13.904156 6.285840 30 C 5.905935 5.406412 6.683359 13.777532 6.192895 31 C 4.901067 4.857243 5.358595 12.559023 5.422564 32 H 2.100242 2.150325 6.358963 9.661435 1.081913 33 H 3.230183 2.148998 6.156230 12.280289 3.145784 34 H 3.255723 5.040984 1.904534 8.155328 4.397428 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901047 8.926658 3.349461 7.712912 8.201036 37 H 6.922005 9.126701 4.072054 5.633706 8.126980 38 H 8.106150 10.337647 5.833585 3.491101 9.148682 39 H 6.621156 8.679593 4.888207 3.492273 7.483337 40 H 5.116907 7.208293 2.520881 5.645223 6.209255 41 H 4.180576 4.546514 4.919688 10.691035 4.575844 42 H 7.111246 6.225434 8.275000 14.905523 7.110294 43 H 6.702891 6.075382 7.445078 14.691180 6.961549 44 H 3.259875 3.955161 4.079745 10.964761 4.116326 45 H 2.521520 4.186220 2.760639 9.208594 3.749924 46 H 5.635318 6.960769 2.985403 9.629135 6.663783 47 H 6.634473 7.915126 3.468621 10.540260 7.739109 48 H 6.076570 6.932350 4.175689 11.318291 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207134 4.782700 4.811484 3.912242 4.669202 18 C 6.670125 4.379777 4.263666 3.667412 4.342862 19 C 10.375951 8.958934 8.918265 8.913415 9.256371 20 C 7.387265 5.359610 5.275726 4.929671 5.473849 21 C 8.380367 6.405407 6.522574 6.142140 6.763100 22 C 9.260037 7.483832 7.588111 7.339692 7.878681 23 C 9.258161 7.670883 7.619603 7.537169 7.927579 24 C 8.369506 6.824758 6.587491 6.593316 6.867882 25 C 7.391738 5.626524 5.332390 5.231775 5.558140 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633900 31 C 3.659674 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860491 5.904854 34 H 4.399755 2.662408 1.921862 2.469286 3.061160 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125504 5.740494 5.870764 4.948529 5.668808 37 H 8.625895 6.561943 6.816656 6.309082 7.040214 38 H 10.099591 8.346806 8.550943 8.270918 8.856915 39 H 8.616884 7.279932 6.927681 7.069045 7.210594 40 H 6.838901 5.136568 4.613837 4.607245 4.787273 41 H 4.020810 3.824280 2.724741 3.859923 3.813222 42 H 5.519625 6.130130 5.434799 6.172638 6.056878 43 H 4.995473 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069892 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240574 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718920 9.087940 31 C 4.528001 6.853190 6.606901 11.479463 7.760304 32 H 6.769542 7.948958 7.063355 8.907683 7.160209 33 H 5.721092 7.615797 7.214209 11.288843 8.079675 34 H 2.422263 4.169642 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745233 6.892265 42 H 7.638013 10.050831 9.621921 13.914190 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376297 5.132740 5.001087 9.872155 6.121535 45 H 2.554504 3.921215 3.532262 8.118618 4.475737 46 H 2.763839 4.791494 4.182290 8.565355 5.077937 47 H 2.689290 4.480356 4.393034 9.430380 5.579091 48 H 3.434350 5.703666 5.399134 10.233643 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029655 9.069741 9.021350 7.911989 6.702083 27 C 8.692661 9.599118 9.350887 8.127898 7.044139 28 C 10.075415 10.981991 10.709316 9.464475 8.405343 29 C 10.838686 11.844913 11.698454 10.508246 9.367756 30 C 10.322941 11.429216 11.445690 10.350153 9.120516 31 C 8.969659 10.099866 10.177891 9.134807 7.873275 32 H 7.943691 8.392701 8.114954 7.343101 6.834507 33 H 9.099028 10.063878 10.120580 9.215989 8.158004 34 H 5.100216 5.994681 5.839508 4.721684 3.527344 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248908 5.272166 5.287170 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035108 8.655635 7.380579 6.398150 42 H 11.915955 12.911122 12.735727 11.524932 10.406455 43 H 11.054714 12.213191 12.312600 11.262892 10.000611 44 H 7.088340 8.245432 8.554784 7.776759 6.540926 45 H 5.419357 6.517931 6.812140 6.091231 4.901714 46 H 6.433014 7.420051 7.299383 6.144385 4.914516 47 H 6.774096 7.930523 8.086617 7.124332 5.812835 48 H 7.825883 8.928164 8.927556 7.815990 6.534524 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615572 5.598572 6.415523 7.178345 7.192349 33 H 3.149599 3.674748 4.083370 4.072522 3.594072 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294782 8.305979 9.593717 10.024597 9.210830 37 H 8.335273 9.139539 10.509358 11.159036 10.518830 38 H 10.049163 10.624121 12.009216 12.842772 12.380968 39 H 8.133363 8.164135 9.446266 10.582478 10.566466 40 H 5.880858 6.106285 7.445001 8.456453 8.301225 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651393 4.732270 5.437752 5.220769 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231870 3.844203 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028790 4.975168 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851138 8.754367 8.538552 5.212286 5.205248 37 H 9.142088 8.406896 9.278314 5.630267 6.814943 38 H 11.035535 9.153080 10.906456 7.019317 8.938875 39 H 9.428669 7.389151 9.489485 5.009800 8.078521 40 H 7.113434 6.462207 7.567569 2.739461 5.624337 41 H 3.368912 5.261414 4.239400 3.170840 4.520488 42 H 3.389608 7.957998 4.839486 6.929728 6.060680 43 H 2.135774 7.981625 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025013 46 H 4.245931 7.406779 6.246592 2.638695 3.062198 47 H 4.424135 8.587783 6.821959 3.869893 2.512084 48 H 3.062223 7.870174 5.725864 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301740 4.959170 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801035 10.081878 7.314890 5.415162 42 H 11.087598 12.242157 13.914291 11.557625 9.474984 43 H 9.723905 11.167434 13.133728 11.531403 9.223030 44 H 6.023354 7.103420 9.054727 8.290171 6.096508 45 H 4.826308 5.526103 7.338590 6.660536 4.587310 46 H 5.802902 6.868027 8.444693 6.372223 4.036905 47 H 5.371072 6.958174 8.858628 7.544328 5.157838 48 H 6.700411 8.105636 9.917238 8.081446 5.697068 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530109 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490492 6.392861 6.056015 4.762064 4.404352 47 H 4.891469 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128713 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507763792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000031 0.000000642 0.000000347 2 9 0.000000346 0.000001101 0.000000690 3 9 -0.000000416 0.000000427 -0.000000053 4 8 -0.000000118 -0.000000036 -0.000000078 5 7 0.000000776 -0.000000254 0.000000520 6 7 0.000000627 -0.000000514 0.000000186 7 7 0.000001062 -0.000000452 0.000000408 8 7 0.000000025 -0.000000110 0.000000092 9 7 -0.000000402 -0.000002128 -0.000001122 10 6 0.000000866 -0.000000816 0.000000335 11 6 0.000000737 -0.000000114 0.000000537 12 6 0.000000598 0.000000273 0.000000314 13 6 0.000000137 0.000000261 0.000000293 14 6 -0.000000099 0.000000631 0.000000096 15 6 -0.000000667 0.000000841 -0.000000057 16 6 -0.000000449 0.000000489 0.000000073 17 6 0.000000046 0.000000209 -0.000000029 18 6 -0.000000192 -0.000000074 -0.000000078 19 6 -0.000000437 -0.000001716 -0.000001020 20 6 -0.000000212 -0.000000485 -0.000000423 21 6 -0.000000077 -0.000000724 -0.000000432 22 6 -0.000000240 -0.000001066 -0.000000529 23 6 -0.000000246 -0.000001389 -0.000000746 24 6 -0.000000462 -0.000001144 -0.000000834 25 6 -0.000000491 -0.000000680 -0.000000545 26 6 -0.000000008 0.000000560 0.000000197 27 6 -0.000000098 0.000000355 -0.000000011 28 6 -0.000000230 0.000000650 0.000000016 29 6 -0.000000023 0.000000947 0.000000383 30 6 0.000000133 0.000001130 0.000000568 31 6 0.000000007 0.000001005 0.000000393 32 1 0.000001002 -0.000001116 0.000000195 33 1 0.000000900 0.000000253 0.000000670 34 1 -0.000000200 -0.000000083 -0.000000171 35 1 -0.000000017 0.000000998 0.000000352 36 1 -0.000000009 0.000000225 0.000000014 37 1 0.000000104 -0.000000573 -0.000000158 38 1 -0.000000036 -0.000001267 -0.000000518 39 1 -0.000000590 -0.000001331 -0.000000954 40 1 -0.000000473 -0.000000629 -0.000000560 41 1 -0.000000322 0.000000108 -0.000000129 42 1 -0.000000094 0.000001118 0.000000411 43 1 0.000000242 0.000001426 0.000000749 44 1 0.000000569 0.000000442 0.000000622 45 1 0.000000491 0.000000028 0.000000333 46 1 -0.000000710 0.000000550 -0.000000255 47 1 -0.000000743 0.000001026 -0.000000068 48 1 -0.000000637 0.000001007 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000043 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= 6.37D-12 DEPred=-9.27D-12 R=-6.87D-01 Trust test=-6.87D-01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.11194180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.591163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800095 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111586 11.204810 5.090111 6 7 0 2.123540 10.932240 5.938794 7 7 0 2.689373 12.625404 4.551745 8 7 0 -0.489883 7.380823 6.490543 9 7 0 3.765745 4.211903 11.969811 10 6 0 3.042730 11.808910 5.576660 11 6 0 1.465900 12.211273 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366639 7.119361 3.456404 16 6 0 -1.476257 7.894440 5.808789 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980461 4.691933 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115456 6.359792 10.059215 22 6 0 0.815427 5.786067 10.908556 23 6 0 2.015123 5.281617 10.386990 24 6 0 2.268605 5.359687 9.011270 25 6 0 1.327918 5.932779 8.170685 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504870 0.054685 30 6 0 -0.781144 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864034 6.076395 33 1 0 0.809914 12.608171 3.509859 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070130 8.957614 37 1 0 -1.029342 6.766357 10.479663 38 1 0 0.623674 5.733467 11.974789 39 1 0 3.196919 4.969025 8.608386 40 1 0 1.518712 5.986862 7.104742 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461075 10.822340 -0.974528 43 1 0 -1.567675 11.481689 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250786 10.109812 6.149149 46 1 0 -0.486054 6.498851 3.638389 47 1 0 -2.261370 6.517979 3.635952 48 1 0 -1.366072 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595186 2.844825 0.000000 6 N 5.932555 5.178542 6.183400 3.081118 1.348558 7 N 7.627049 5.317501 5.639354 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683192 13.134188 9.003074 10.162460 10 C 7.212735 5.836308 6.158337 4.061085 2.081102 11 C 6.590341 4.010532 5.247916 3.810309 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567435 12.235306 7.969154 9.163715 20 C 3.979620 7.630071 9.466301 4.743874 6.049290 21 C 4.695144 8.722175 10.823919 6.068073 7.047825 22 C 6.069150 9.946559 11.619020 6.954018 7.956430 23 C 6.759137 10.210593 11.197447 6.756146 7.997345 24 C 6.292586 9.301213 9.891621 5.598231 7.132997 25 C 4.977817 7.982352 8.955253 4.460297 6.109915 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602604 1.352604 4.066225 3.684738 3.674168 32 H 8.000488 6.911409 6.799198 4.784351 3.123217 33 H 6.770910 3.402651 5.061324 4.301728 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844082 37 H 4.418989 8.735076 11.356060 6.572387 7.302788 38 H 6.765739 10.809867 12.668627 7.976313 8.807523 39 H 7.118185 9.739657 9.728018 5.785086 7.457338 40 H 4.922086 7.360936 7.943744 3.609386 5.608161 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043683 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177850 11.268242 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955383 0.000000 11 C 2.201402 1.321580 5.663892 11.337259 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712076 6.427648 1.304425 8.888074 5.983160 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245448 10.393310 6.482126 1.162500 9.107787 20 C 5.632261 7.869111 2.461145 5.389698 6.856531 21 C 6.549676 8.800977 3.730700 4.829858 7.730481 22 C 7.272742 9.523510 4.875030 3.508366 8.346533 23 C 7.192200 9.404037 5.085669 2.591194 8.173176 24 C 6.365100 8.535518 4.248331 3.508818 7.347673 25 C 5.532537 7.729264 2.867771 4.830918 6.648193 26 C 4.016761 4.363156 4.421262 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768888 28 C 5.472385 5.046933 6.526385 12.812881 5.613631 29 C 6.164079 5.500204 7.201683 13.904156 6.285843 30 C 5.905938 5.406413 6.683359 13.777529 6.192898 31 C 4.901069 4.857244 5.358594 12.559019 5.422566 32 H 2.100242 2.150325 6.358954 9.661402 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901054 8.926668 3.349461 7.712915 8.201045 37 H 6.922047 9.126746 4.072059 5.633705 8.127026 38 H 8.106175 10.337674 5.833588 3.491102 9.148710 39 H 6.621088 8.679521 4.888204 3.492273 7.483259 40 H 5.116836 7.208223 2.520877 5.645223 6.209179 41 H 4.180580 4.546511 4.919689 10.691037 4.575845 42 H 7.111251 6.225435 8.275001 14.905523 7.110297 43 H 6.702894 6.075385 7.445077 14.691177 6.961552 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663779 47 H 6.634471 7.915123 3.468624 10.540271 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670124 4.379778 4.263667 3.667413 4.342864 19 C 10.375932 8.958924 8.918262 8.913416 9.256381 20 C 7.387259 5.359607 5.275725 4.929671 5.473853 21 C 8.380384 6.405422 6.522584 6.142143 6.763100 22 C 9.260047 7.483841 7.588117 7.339694 7.878683 23 C 9.258145 7.670874 7.619601 7.537170 7.927588 24 C 8.369467 6.824733 6.587479 6.593315 6.867895 25 C 7.391700 5.626499 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625935 6.561974 6.816675 6.309088 7.040209 38 H 10.099615 8.346824 8.550955 8.270922 8.856914 39 H 8.616825 7.279894 6.927660 7.069042 7.210612 40 H 6.838841 5.136526 4.613812 4.607242 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280307 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087940 31 C 4.528001 6.853192 6.606902 11.479460 7.760304 32 H 6.769540 7.948964 7.063352 8.907653 7.160198 33 H 5.721094 7.615805 7.214209 11.288826 8.079670 34 H 2.422265 4.169645 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132747 5.001087 9.872144 6.121532 45 H 2.554505 3.921223 3.532262 8.118606 4.475733 46 H 2.763839 4.791492 4.182293 8.565368 5.077943 47 H 2.689288 4.480348 4.393032 9.430390 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692672 9.599128 9.350888 8.127890 7.044130 28 C 10.075426 10.982001 10.709318 9.464468 8.405336 29 C 10.838695 11.844921 11.698454 10.508238 9.367748 30 C 10.322950 11.429222 11.445689 10.350144 9.120506 31 C 8.969668 10.099873 10.177889 9.134797 7.873265 32 H 7.943710 8.392712 8.114930 7.343043 6.834455 33 H 9.099045 10.063888 10.120566 9.215955 8.157971 34 H 5.100226 5.994689 5.839508 4.721673 3.527331 35 H 6.800812 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243318 9.035118 8.655637 7.380571 6.398141 42 H 11.915965 12.911130 12.735728 11.524925 10.406448 43 H 11.054722 12.213197 12.312598 11.262883 10.000602 44 H 7.088353 8.245439 8.554775 7.776736 6.540903 45 H 5.419372 6.517939 6.812130 6.091204 4.901686 46 H 6.433015 7.420056 7.299395 6.144403 4.914533 47 H 6.774089 7.930519 8.086625 7.124349 5.812852 48 H 7.825884 8.928167 8.927565 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178349 7.192352 33 H 3.149597 3.674744 4.083366 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294784 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159053 10.518846 38 H 10.049176 10.624136 12.009231 12.842786 12.380979 39 H 8.133345 8.164119 9.446252 10.582463 10.566450 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851139 8.754376 8.538562 5.212289 5.205248 37 H 9.142105 8.406944 9.278352 5.630285 6.814949 38 H 11.035547 9.153110 10.906479 7.019329 8.938878 39 H 9.428652 7.389063 9.489432 5.009781 8.078516 40 H 7.113415 6.462125 7.567516 2.739431 5.624333 41 H 3.368912 5.261414 4.239395 3.170842 4.520487 42 H 3.389608 7.958002 4.839484 6.929729 6.060679 43 H 2.135774 7.981628 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801054 10.081894 7.314874 5.415140 42 H 11.087598 12.242174 13.914305 11.557611 9.474969 43 H 9.723905 11.167449 13.133739 11.531387 9.223014 44 H 6.023362 7.103450 9.054743 8.290136 6.096470 45 H 4.826317 5.526137 7.338608 6.660497 4.587265 46 H 5.802899 6.868023 8.444695 6.372246 4.036931 47 H 5.371062 6.958158 8.858619 7.544354 5.157868 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981673 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510092970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000080 0.000000701 0.000000215 2 9 0.000000313 0.000001112 0.000000648 3 9 -0.000000363 0.000000435 -0.000000098 4 8 -0.000000154 -0.000000017 -0.000000125 5 7 0.000000675 -0.000000072 0.000000335 6 7 0.000000701 -0.000000584 0.000000180 7 7 0.000001039 -0.000000428 0.000000517 8 7 -0.000000392 0.000000168 -0.000000284 9 7 -0.000000438 -0.000002099 -0.000001149 10 6 0.000000930 -0.000000759 0.000000302 11 6 0.000000893 -0.000000153 0.000000560 12 6 0.000000406 0.000000147 0.000000479 13 6 -0.000000041 0.000000408 0.000000061 14 6 -0.000000235 0.000000677 0.000000185 15 6 -0.000000541 0.000000794 -0.000000071 16 6 0.000000202 0.000000360 0.000000116 17 6 -0.000000128 0.000000221 0.000000142 18 6 -0.000000141 -0.000000085 -0.000000218 19 6 -0.000000561 -0.000001674 -0.000001137 20 6 -0.000000200 -0.000000560 -0.000000270 21 6 -0.000000070 -0.000000683 -0.000000240 22 6 0.000000075 -0.000001200 -0.000000590 23 6 -0.000000329 -0.000001341 -0.000000729 24 6 -0.000000468 -0.000001195 -0.000000612 25 6 -0.000000297 -0.000000841 -0.000000599 26 6 0.000000000 0.000000556 0.000000279 27 6 -0.000000237 0.000000425 0.000000081 28 6 -0.000000185 0.000000549 0.000000189 29 6 -0.000000114 0.000000995 0.000000336 30 6 0.000000113 0.000001146 0.000000512 31 6 0.000000246 0.000000888 0.000000563 32 1 0.000000965 -0.000001083 0.000000188 33 1 0.000000874 0.000000206 0.000000670 34 1 -0.000000130 -0.000000172 -0.000000156 35 1 -0.000000042 0.000000863 0.000000374 36 1 0.000000011 0.000000187 0.000000130 37 1 0.000000061 -0.000000488 -0.000000170 38 1 -0.000000033 -0.000001223 -0.000000564 39 1 -0.000000656 -0.000001343 -0.000000965 40 1 -0.000000539 -0.000000602 -0.000000621 41 1 -0.000000273 0.000000101 -0.000000177 42 1 -0.000000093 0.000001124 0.000000390 43 1 0.000000230 0.000001431 0.000000741 44 1 0.000000673 0.000000468 0.000000576 45 1 0.000000518 0.000000035 0.000000357 46 1 -0.000000788 0.000000548 -0.000000285 47 1 -0.000000756 0.000001037 -0.000000070 48 1 -0.000000638 0.000001017 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000618 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 0.000000045 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= -3.68D-11 DEPred=-9.59D-12 R= 3.84D+00 Trust test= 3.84D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.31179002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54226 D18 -0.60329 0.00000 0.00000 0.00001 0.00001 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14154 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0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.020042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976958 6.695879 2 9 0 -1.993773 10.815504 2.800088 3 9 0 2.388020 9.358662 -0.035167 4 8 0 1.080973 8.426204 4.480686 5 7 0 1.111576 11.204818 5.090111 6 7 0 2.123530 10.932253 5.938796 7 7 0 2.689356 12.625423 4.551750 8 7 0 -0.489881 7.380820 6.490541 9 7 0 3.765739 4.211880 11.969803 10 6 0 3.042716 11.808929 5.576665 11 6 0 1.465886 12.211284 4.272136 12 6 0 -0.110290 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343189 4.379382 15 6 0 -1.366629 7.119355 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277419 8.050793 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980457 4.691915 11.259660 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115437 6.359824 10.059219 22 6 0 0.815444 5.786093 10.908558 23 6 0 2.015121 5.281605 10.386986 24 6 0 2.268586 5.359643 9.011261 25 6 0 1.327902 5.932740 8.170678 26 6 0 0.069556 9.646427 2.735329 27 6 0 1.185960 9.288727 1.978982 28 6 0 1.300810 9.718927 0.666422 29 6 0 0.337353 10.504868 0.054686 30 6 0 -0.781142 10.868669 0.796916 31 6 0 -0.894114 10.438528 2.108583 32 1 0 4.000714 11.864059 6.076402 33 1 0 0.809898 12.608178 3.509860 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211441 8.977879 4.142838 36 1 0 -2.733961 7.070142 8.957620 37 1 0 -1.029307 6.766420 10.479671 38 1 0 0.623705 5.733518 11.974795 39 1 0 3.196886 4.968951 8.608372 40 1 0 1.518682 5.986801 7.104731 41 1 0 1.958582 8.674424 2.424223 42 1 0 0.461083 10.822338 -0.974527 43 1 0 -1.567675 11.481679 0.370860 44 1 0 -0.941772 11.084258 4.839885 45 1 0 -0.250794 10.109815 6.149148 46 1 0 -0.486043 6.498847 3.638395 47 1 0 -2.261359 6.517972 3.635950 48 1 0 -1.366057 7.427751 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916998 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441695 3.878010 5.595183 2.844826 0.000000 6 N 5.932544 5.178542 6.183395 3.081118 1.348558 7 N 7.627038 5.317501 5.639356 4.497264 2.190282 8 N 2.553689 5.261007 7.401287 2.756797 4.375938 9 N 9.342715 12.683198 13.134184 9.003076 10.162477 10 C 7.212725 5.836308 6.158335 4.061088 2.081102 11 C 6.590330 4.010531 5.247918 3.810313 1.344467 12 C 4.083883 3.009822 5.825650 2.419679 1.444906 13 C 4.031207 2.881971 4.878930 1.402647 2.495100 14 C 2.845561 3.002847 5.874924 2.437505 3.842947 15 C 3.712533 3.805992 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972452 5.920370 18 C 2.540604 6.347049 8.769553 4.067624 5.338465 19 C 8.183045 11.567440 12.235302 7.969155 9.163730 20 C 3.979620 7.630073 9.466298 4.743873 6.049295 21 C 4.695146 8.722169 10.823907 6.068061 7.047806 22 C 6.069151 9.946555 11.619008 6.954008 7.956419 23 C 6.759136 10.210597 11.197443 6.756147 7.997358 24 C 6.292585 9.301226 9.891626 5.598244 7.133033 25 C 4.977815 7.982364 8.955260 4.460311 6.109950 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648300 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670407 29 C 7.835692 3.614951 2.350978 4.946038 5.142456 30 C 6.922922 2.342220 3.607779 4.796172 4.703923 31 C 5.602602 1.352604 4.066224 3.684738 3.674167 32 H 8.000477 6.911409 6.799196 4.784354 3.123217 33 H 6.770899 3.402650 5.061328 4.301732 2.134859 34 H 4.095725 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036188 6.844073 37 H 4.418992 8.735060 11.356041 6.572366 7.302747 38 H 6.765741 10.809858 12.668609 7.976298 8.807498 39 H 7.118183 9.739676 9.728031 5.785108 7.457393 40 H 4.922082 7.360955 7.943761 3.609416 5.608220 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364787 2.554701 4.507724 5.765582 5.433817 44 H 4.146263 2.310780 6.150718 3.359431 2.072049 45 H 3.494603 3.840856 6.765598 2.718809 2.043684 46 H 4.204262 4.648605 5.471182 2.622918 5.177454 47 H 3.462113 4.386234 6.569881 3.940318 5.954645 48 H 4.608893 3.467646 4.877599 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443761 6.432132 0.000000 9 N 9.177871 11.268266 7.627240 0.000000 10 C 1.320834 1.357194 5.737818 9.955407 0.000000 11 C 2.201402 1.321580 5.663897 11.337278 2.085684 12 C 2.431923 3.599885 3.369584 10.035235 3.470370 13 C 3.293312 4.409502 2.965171 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169075 10.357247 6.777162 16 C 4.712076 6.427648 1.304424 8.888072 5.983160 17 C 6.031000 8.037028 2.305437 7.755985 7.346715 18 C 5.243596 7.367129 1.377548 6.858366 6.549687 19 C 8.245467 10.393331 6.482125 1.162500 9.107809 20 C 5.632267 7.869116 2.461145 5.389697 6.856537 21 C 6.549654 8.800955 3.730698 4.829857 7.730458 22 C 7.272728 9.523496 4.875028 3.508365 8.346518 23 C 7.192216 9.404054 5.085668 2.591194 8.173194 24 C 6.365145 8.535563 4.248332 3.508817 7.347722 25 C 5.532580 7.729307 2.867774 4.830918 6.648239 26 C 4.016759 4.363158 4.421263 11.334530 4.646427 27 C 4.388660 4.473575 5.177134 11.499832 4.768887 28 C 5.472381 5.046935 6.526384 12.812879 5.613629 29 C 6.164076 5.500205 7.201682 13.904156 6.285842 30 C 5.905936 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358961 9.661430 1.081913 33 H 3.230183 2.148998 6.156230 12.280287 3.145784 34 H 3.255722 5.040982 1.904534 8.155327 4.397426 35 H 5.083013 6.122875 3.320554 10.940878 6.138149 36 H 6.901044 8.926656 3.349461 7.712912 8.201034 37 H 6.922000 9.126697 4.072054 5.633706 8.126976 38 H 8.106146 10.337642 5.833585 3.491101 9.148677 39 H 6.621155 8.679592 4.888207 3.492273 7.483336 40 H 5.116907 7.208293 2.520881 5.645223 6.209255 41 H 4.180576 4.546514 4.919688 10.691034 4.575845 42 H 7.111248 6.225437 8.275000 14.905522 7.110296 43 H 6.702892 6.075385 7.445078 14.691180 6.961551 44 H 3.259875 3.955161 4.079746 10.964761 4.116326 45 H 2.521520 4.186220 2.760639 9.208594 3.749924 46 H 5.635317 6.960769 2.985403 9.629135 6.663782 47 H 6.634472 7.915126 3.468621 10.540260 7.739109 48 H 6.076570 6.932351 4.175689 11.318291 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445423 2.965574 2.518956 1.503253 2.479210 17 C 7.207134 4.782700 4.811484 3.912242 4.669202 18 C 6.670124 4.379777 4.263666 3.667412 4.342862 19 C 10.375949 8.958934 8.918265 8.913415 9.256371 20 C 7.387264 5.359610 5.275726 4.929671 5.473849 21 C 8.380364 6.405407 6.522574 6.142140 6.763101 22 C 9.260035 7.483831 7.588110 7.339692 7.878681 23 C 9.258159 7.670883 7.619603 7.537169 7.927579 24 C 8.369505 6.824758 6.587492 6.593316 6.867882 25 C 7.391737 5.626525 5.332390 5.231776 5.558140 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633900 31 C 3.659675 3.108420 2.562009 3.123709 3.613420 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860491 5.904854 34 H 4.399754 2.662408 1.921862 2.469286 3.061160 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125504 5.740494 5.870764 4.948529 5.668808 37 H 8.625892 6.561942 6.816655 6.309082 7.040214 38 H 10.099588 8.346805 8.550943 8.270918 8.856915 39 H 8.616884 7.279933 6.927681 7.069045 7.210594 40 H 6.838901 5.136570 4.613838 4.607245 4.787272 41 H 4.020809 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056878 43 H 4.995475 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069892 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762459 2.451105 2.423843 25 C 4.158133 3.762423 2.485271 3.716503 1.401838 26 C 3.860718 6.240574 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522537 7.896949 11.845199 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718919 9.087940 31 C 4.528001 6.853190 6.606901 11.479463 7.760304 32 H 6.769540 7.948956 7.063353 8.907678 7.160205 33 H 5.721093 7.615797 7.214208 11.288841 8.079674 34 H 2.422263 4.169642 3.154444 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581502 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050831 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376298 5.132741 5.001087 9.872155 6.121536 45 H 2.554504 3.921215 3.532262 8.118618 4.475737 46 H 2.763839 4.791494 4.182290 8.565355 5.077937 47 H 2.689290 4.480356 4.393034 9.430380 5.579091 48 H 3.434350 5.703666 5.399135 10.233643 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029654 9.069740 9.021350 7.911989 6.702083 27 C 8.692661 9.599117 9.350886 8.127898 7.044139 28 C 10.075414 10.981990 10.709315 9.464475 8.405343 29 C 10.838686 11.844912 11.698453 10.508246 9.367756 30 C 10.322941 11.429215 11.445690 10.350153 9.120516 31 C 8.969659 10.099866 10.177891 9.134808 7.873276 32 H 7.943686 8.392695 8.114950 7.343098 6.834505 33 H 9.099027 10.063876 10.120578 9.215989 8.158003 34 H 5.100215 5.994681 5.839508 4.721684 3.527345 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928266 4.248908 5.272166 5.287170 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243306 9.035107 8.655635 7.380579 6.398150 42 H 11.915955 12.911121 12.735727 11.524933 10.406455 43 H 11.054714 12.213191 12.312600 11.262893 10.000612 44 H 7.088340 8.245432 8.554784 7.776760 6.540928 45 H 5.419356 6.517930 6.812141 6.091232 4.901716 46 H 6.433014 7.420051 7.299383 6.144385 4.914516 47 H 6.774096 7.930523 8.086617 7.124332 5.812834 48 H 7.825883 8.928164 8.927556 7.815990 6.534524 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598573 6.415525 7.178347 7.192351 33 H 3.149599 3.674747 4.083370 4.072523 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294782 8.305979 9.593717 10.024597 9.210830 37 H 8.335272 9.139538 10.509358 11.159035 10.518829 38 H 10.049162 10.624120 12.009216 12.842772 12.380967 39 H 8.133364 8.164135 9.446266 10.582478 10.566467 40 H 5.880859 6.106285 7.445002 8.456453 8.301226 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651393 4.732270 5.437752 5.220768 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231870 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028788 4.975167 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851138 8.754365 8.538552 5.212286 5.205248 37 H 9.142087 8.406891 9.278312 5.630266 6.814943 38 H 11.035535 9.153074 10.906454 7.019316 8.938875 39 H 9.428670 7.389149 9.489485 5.009800 8.078521 40 H 7.113434 6.462206 7.567569 2.739462 5.624338 41 H 3.368912 5.261414 4.239399 3.170840 4.520489 42 H 3.389608 7.958000 4.839487 6.929728 6.060680 43 H 2.135774 7.981627 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025013 46 H 4.245931 7.406778 6.246592 2.638695 3.062198 47 H 4.424134 8.587782 6.821959 3.869893 2.512084 48 H 3.062223 7.870174 5.725865 3.736322 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305370 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801034 10.081877 7.314891 5.415162 42 H 11.087598 12.242156 13.914291 11.557626 9.474985 43 H 9.723905 11.167433 13.133728 11.531403 9.223031 44 H 6.023355 7.103420 9.054727 8.290173 6.096510 45 H 4.826308 5.526102 7.338589 6.660538 4.587312 46 H 5.802902 6.868027 8.444693 6.372223 4.036904 47 H 5.371072 6.958175 8.858629 7.544328 5.157838 48 H 6.700412 8.105636 9.917238 8.081446 5.697068 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490493 6.392860 6.056015 4.762064 4.404352 47 H 4.891469 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128713 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508223585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 1481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000058 0.000000641 0.000000331 2 9 0.000000339 0.000001105 0.000000694 3 9 -0.000000409 0.000000426 -0.000000060 4 8 -0.000000126 -0.000000034 -0.000000072 5 7 0.000000732 -0.000000213 0.000000478 6 7 0.000000689 -0.000000547 0.000000264 7 7 0.000000990 -0.000000502 0.000000415 8 7 0.000000004 -0.000000095 0.000000059 9 7 -0.000000422 -0.000002117 -0.000001140 10 6 0.000000877 -0.000000779 0.000000301 11 6 0.000000806 -0.000000052 0.000000508 12 6 0.000000567 0.000000227 0.000000308 13 6 0.000000124 0.000000257 0.000000264 14 6 -0.000000099 0.000000624 0.000000115 15 6 -0.000000668 0.000000848 -0.000000056 16 6 -0.000000464 0.000000503 0.000000055 17 6 0.000000026 0.000000216 -0.000000032 18 6 -0.000000160 -0.000000090 -0.000000053 19 6 -0.000000323 -0.000001784 -0.000000919 20 6 -0.000000217 -0.000000479 -0.000000435 21 6 -0.000000080 -0.000000728 -0.000000412 22 6 -0.000000299 -0.000001037 -0.000000518 23 6 -0.000000278 -0.000001372 -0.000000756 24 6 -0.000000465 -0.000001132 -0.000000907 25 6 -0.000000481 -0.000000682 -0.000000562 26 6 0.000000003 0.000000565 0.000000178 27 6 -0.000000125 0.000000365 0.000000002 28 6 -0.000000242 0.000000652 0.000000027 29 6 -0.000000013 0.000000945 0.000000378 30 6 0.000000126 0.000001131 0.000000578 31 6 0.000000043 0.000000980 0.000000399 32 1 0.000000985 -0.000001121 0.000000192 33 1 0.000000915 0.000000238 0.000000697 34 1 -0.000000194 -0.000000086 -0.000000168 35 1 -0.000000005 0.000000992 0.000000358 36 1 -0.000000020 0.000000218 0.000000036 37 1 0.000000099 -0.000000571 -0.000000160 38 1 -0.000000037 -0.000001267 -0.000000515 39 1 -0.000000583 -0.000001335 -0.000000957 40 1 -0.000000475 -0.000000629 -0.000000559 41 1 -0.000000324 0.000000110 -0.000000130 42 1 -0.000000094 0.000001119 0.000000408 43 1 0.000000238 0.000001429 0.000000746 44 1 0.000000575 0.000000444 0.000000627 45 1 0.000000493 0.000000037 0.000000345 46 1 -0.000000715 0.000000552 -0.000000258 47 1 -0.000000738 0.000001026 -0.000000071 48 1 -0.000000636 0.000001002 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000617 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 0.000000042 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= -2.86D-11 DEPred=-1.02D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.96623795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.319503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358655 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204811 5.090111 6 7 0 2.123539 10.932241 5.938794 7 7 0 2.689373 12.625405 4.551745 8 7 0 -0.489883 7.380823 6.490543 9 7 0 3.765745 4.211902 11.969811 10 6 0 3.042730 11.808911 5.576660 11 6 0 1.465899 12.211273 4.272134 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379383 15 6 0 -1.366638 7.119361 3.456404 16 6 0 -1.476257 7.894440 5.808789 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679321 21 6 0 -0.115455 6.359793 10.059215 22 6 0 0.815428 5.786068 10.908556 23 6 0 2.015123 5.281616 10.386990 24 6 0 2.268604 5.359685 9.011270 25 6 0 1.327917 5.932777 8.170685 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288723 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504870 0.054685 30 6 0 -0.781144 10.868675 0.796920 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000729 11.864035 6.076395 33 1 0 0.809913 12.608171 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977887 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029340 6.766360 10.479663 38 1 0 0.623675 5.733469 11.974789 39 1 0 3.196917 4.969021 8.608386 40 1 0 1.518710 5.986860 7.104741 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822340 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250787 10.109812 6.149149 46 1 0 -0.486053 6.498850 3.638390 47 1 0 -2.261369 6.517979 3.635952 48 1 0 -1.366071 7.427757 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441705 3.878010 5.595185 2.844825 0.000000 6 N 5.932554 5.178542 6.183399 3.081118 1.348558 7 N 7.627048 5.317501 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683192 13.134188 9.003074 10.162460 10 C 7.212735 5.836308 6.158337 4.061085 2.081102 11 C 6.590340 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594903 2.957662 5.049901 16 C 1.734544 4.225248 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920377 18 C 2.540604 6.347048 8.769555 4.067626 5.338465 19 C 8.183046 11.567435 12.235306 7.969154 9.163716 20 C 3.979620 7.630071 9.466301 4.743874 6.049291 21 C 4.695144 8.722175 10.823919 6.068072 7.047824 22 C 6.069150 9.946559 11.619020 6.954017 7.956430 23 C 6.759137 10.210593 11.197447 6.756146 7.997346 24 C 6.292586 9.301214 9.891622 5.598232 7.132999 25 C 4.977817 7.982352 8.955254 4.460297 6.109916 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602604 1.352604 4.066225 3.684738 3.674168 32 H 8.000488 6.911408 6.799197 4.784351 3.123217 33 H 6.770909 3.402650 5.061325 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036191 6.844082 37 H 4.418989 8.735075 11.356059 6.572386 7.302786 38 H 6.765739 10.809866 12.668626 7.976312 8.807522 39 H 7.118185 9.739658 9.728019 5.785087 7.457341 40 H 4.922086 7.360937 7.943745 3.609387 5.608164 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433818 44 H 4.146272 2.310779 6.150719 3.359431 2.072050 45 H 3.494614 3.840855 6.765599 2.718808 2.043683 46 H 4.204257 4.648604 5.471178 2.622917 5.177452 47 H 3.462102 4.386235 6.569880 3.940318 5.954645 48 H 4.608887 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177851 11.268243 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955384 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712076 6.427648 1.304425 8.888074 5.983160 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245449 10.393311 6.482126 1.162500 9.107789 20 C 5.632261 7.869111 2.461145 5.389698 6.856531 21 C 6.549675 8.800976 3.730700 4.829858 7.730480 22 C 7.272742 9.523510 4.875030 3.508366 8.346533 23 C 7.192201 9.404038 5.085669 2.591194 8.173177 24 C 6.365102 8.535520 4.248331 3.508817 7.347675 25 C 5.532539 7.729266 2.867771 4.830918 6.648195 26 C 4.016761 4.363156 4.421263 11.334529 4.646427 27 C 4.388664 4.473573 5.177135 11.499834 4.768887 28 C 5.472385 5.046933 6.526385 12.812881 5.613630 29 C 6.164079 5.500204 7.201683 13.904156 6.285843 30 C 5.905938 5.406413 6.683359 13.777529 6.192897 31 C 4.901069 4.857244 5.358594 12.559019 5.422566 32 H 2.100242 2.150325 6.358955 9.661403 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901054 8.926667 3.349461 7.712915 8.201044 37 H 6.922045 9.126744 4.072059 5.633705 8.127024 38 H 8.106174 10.337673 5.833588 3.491102 9.148709 39 H 6.621091 8.679525 4.888204 3.492273 7.483263 40 H 5.116839 7.208226 2.520877 5.645222 6.209183 41 H 4.180579 4.546511 4.919689 10.691037 4.575845 42 H 7.111251 6.225435 8.275001 14.905523 7.110297 43 H 6.702894 6.075384 7.445077 14.691177 6.961552 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960763 2.985409 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207141 4.782706 4.811487 3.912241 4.669198 18 C 6.670124 4.379778 4.263667 3.667413 4.342863 19 C 10.375933 8.958924 8.918262 8.913416 9.256380 20 C 7.387259 5.359607 5.275725 4.929671 5.473853 21 C 8.380383 6.405421 6.522583 6.142143 6.763100 22 C 9.260047 7.483840 7.588117 7.339694 7.878683 23 C 9.258146 7.670875 7.619601 7.537170 7.927587 24 C 8.369469 6.824734 6.587479 6.593315 6.867895 25 C 7.391702 5.626500 5.332377 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125513 5.740501 5.870767 4.948528 5.668803 37 H 8.625934 6.561973 6.816674 6.309087 7.040209 38 H 10.099614 8.346823 8.550955 8.270922 8.856914 39 H 8.616828 7.279896 6.927661 7.069042 7.210611 40 H 6.838844 5.136528 4.613813 4.607242 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056877 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280307 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545368 12.896816 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087940 31 C 4.528001 6.853192 6.606902 11.479460 7.760304 32 H 6.769540 7.948964 7.063352 8.907654 7.160199 33 H 5.721093 7.615804 7.214209 11.288827 8.079670 34 H 2.422265 4.169645 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183395 5.881637 4.632054 2.674494 3.407322 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132747 5.001087 9.872144 6.121532 45 H 2.554505 3.921223 3.532262 8.118606 4.475733 46 H 2.763839 4.791492 4.182293 8.565368 5.077943 47 H 2.689288 4.480348 4.393033 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029664 9.069748 9.021349 7.911979 6.702072 27 C 8.692672 9.599127 9.350888 8.127891 7.044130 28 C 10.075425 10.982000 10.709318 9.464468 8.405336 29 C 10.838695 11.844921 11.698454 10.508239 9.367748 30 C 10.322949 11.429222 11.445689 10.350144 9.120507 31 C 8.969667 10.099872 10.177889 9.134798 7.873265 32 H 7.943710 8.392711 8.114931 7.343046 6.834457 33 H 9.099044 10.063887 10.120567 9.215956 8.157972 34 H 5.100225 5.994689 5.839508 4.721673 3.527331 35 H 6.800812 8.069977 8.397360 7.540808 6.166301 36 H 2.928261 4.248905 5.272169 5.287175 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243318 9.035118 8.655637 7.380571 6.398142 42 H 11.915964 12.911130 12.735728 11.524926 10.406448 43 H 11.054722 12.213197 12.312599 11.262883 10.000602 44 H 7.088352 8.245439 8.554775 7.776737 6.540904 45 H 5.419371 6.517939 6.812131 6.091205 4.901687 46 H 6.433015 7.420056 7.299394 6.144402 4.914532 47 H 6.774089 7.930519 8.086625 7.124348 5.812851 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149597 3.674744 4.083367 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294784 8.305981 9.593718 10.024598 9.210831 37 H 8.335291 9.139557 10.509376 11.159053 10.518846 38 H 10.049175 10.624135 12.009231 12.842785 12.380978 39 H 8.133346 8.164119 9.446252 10.582464 10.566451 40 H 5.880838 6.106266 7.444985 8.456437 8.301209 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765313 3.473883 0.000000 36 H 7.851139 8.754376 8.538561 5.212289 5.205248 37 H 9.142104 8.406942 9.278350 5.630284 6.814948 38 H 11.035546 9.153109 10.906478 7.019328 8.938878 39 H 9.428653 7.389067 9.489435 5.009782 8.078516 40 H 7.113416 6.462129 7.567519 2.739432 5.624333 41 H 3.368912 5.261414 4.239395 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981628 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638699 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801053 10.081893 7.314875 5.415141 42 H 11.087598 12.242173 13.914304 11.557612 9.474970 43 H 9.723905 11.167449 13.133738 11.531388 9.223014 44 H 6.023362 7.103449 9.054742 8.290138 6.096472 45 H 4.826317 5.526136 7.338607 6.660498 4.587267 46 H 5.802899 6.868023 8.444695 6.372245 4.036930 47 H 5.371063 6.958159 8.858620 7.544352 5.157867 48 H 6.700406 8.105633 9.917239 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981673 4.903237 4.822848 48 H 3.550730 5.128713 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510060010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3045 2474. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000053 0.000000708 0.000000174 2 9 0.000000299 0.000001120 0.000000652 3 9 -0.000000349 0.000000431 -0.000000111 4 8 -0.000000152 -0.000000017 -0.000000125 5 7 0.000000574 -0.000000021 0.000000238 6 7 0.000000798 -0.000000632 0.000000293 7 7 0.000000951 -0.000000504 0.000000538 8 7 -0.000000432 0.000000201 -0.000000332 9 7 -0.000000510 -0.000002056 -0.000001213 10 6 0.000000949 -0.000000687 0.000000240 11 6 0.000001007 -0.000000076 0.000000551 12 6 0.000000351 0.000000085 0.000000470 13 6 -0.000000065 0.000000427 0.000000017 14 6 -0.000000246 0.000000675 0.000000231 15 6 -0.000000538 0.000000801 -0.000000067 16 6 0.000000192 0.000000354 0.000000117 17 6 -0.000000151 0.000000226 0.000000150 18 6 -0.000000080 -0.000000111 -0.000000199 19 6 -0.000000281 -0.000001843 -0.000000886 20 6 -0.000000201 -0.000000558 -0.000000284 21 6 -0.000000064 -0.000000689 -0.000000244 22 6 -0.000000041 -0.000001149 -0.000000554 23 6 -0.000000468 -0.000001258 -0.000000844 24 6 -0.000000460 -0.000001179 -0.000000745 25 6 -0.000000312 -0.000000831 -0.000000597 26 6 0.000000015 0.000000563 0.000000259 27 6 -0.000000291 0.000000442 0.000000119 28 6 -0.000000181 0.000000539 0.000000209 29 6 -0.000000107 0.000000996 0.000000315 30 6 0.000000080 0.000001157 0.000000533 31 6 0.000000318 0.000000843 0.000000582 32 1 0.000000951 -0.000001096 0.000000192 33 1 0.000000879 0.000000188 0.000000691 34 1 -0.000000120 -0.000000176 -0.000000147 35 1 -0.000000027 0.000000851 0.000000378 36 1 -0.000000005 0.000000181 0.000000154 37 1 0.000000059 -0.000000494 -0.000000168 38 1 -0.000000021 -0.000001237 -0.000000545 39 1 -0.000000628 -0.000001351 -0.000000954 40 1 -0.000000533 -0.000000602 -0.000000615 41 1 -0.000000271 0.000000103 -0.000000185 42 1 -0.000000093 0.000001127 0.000000383 43 1 0.000000228 0.000001436 0.000000734 44 1 0.000000688 0.000000473 0.000000588 45 1 0.000000526 0.000000043 0.000000361 46 1 -0.000000798 0.000000550 -0.000000291 47 1 -0.000000750 0.000001036 -0.000000075 48 1 -0.000000638 0.000001009 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000618 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 0.000000044 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= 7.73D-12 DEPred=-9.32D-12 R=-8.30D-01 Trust test=-8.30D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.58429597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 -0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 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A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 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3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.131483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964510 7.976958 6.695879 2 9 0 -1.993772 10.815505 2.800089 3 9 0 2.388018 9.358660 -0.035168 4 8 0 1.080973 8.426203 4.480685 5 7 0 1.111578 11.204818 5.090110 6 7 0 2.123532 10.932253 5.938794 7 7 0 2.689357 12.625422 4.551748 8 7 0 -0.489881 7.380820 6.490542 9 7 0 3.765739 4.211880 11.969804 10 6 0 3.042718 11.808929 5.576662 11 6 0 1.465886 12.211283 4.272135 12 6 0 -0.110289 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353010 8.343190 4.379382 15 6 0 -1.366630 7.119356 3.456405 16 6 0 -1.476254 7.894439 5.808789 17 6 0 -2.183978 7.277418 8.050793 18 6 0 -0.864776 7.031656 7.769282 19 6 0 2.980457 4.691915 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115440 6.359818 10.059219 22 6 0 0.815442 5.786089 10.908558 23 6 0 2.015121 5.281605 10.386987 24 6 0 2.268589 5.359648 9.011262 25 6 0 1.327904 5.932745 8.170679 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185959 9.288726 1.978982 28 6 0 1.300809 9.718926 0.666421 29 6 0 0.337352 10.504868 0.054686 30 6 0 -0.781142 10.868670 0.796917 31 6 0 -0.894114 10.438529 2.108584 32 1 0 4.000716 11.864059 6.076398 33 1 0 0.809898 12.608178 3.509859 34 1 0 0.896690 7.978654 5.329824 35 1 0 -2.211441 8.977880 4.142839 36 1 0 -2.733962 7.070141 8.957620 37 1 0 -1.029312 6.766411 10.479670 38 1 0 0.623700 5.733510 11.974795 39 1 0 3.196890 4.968960 8.608374 40 1 0 1.518686 5.986809 7.104732 41 1 0 1.958581 8.674423 2.424222 42 1 0 0.461083 10.822338 -0.974527 43 1 0 -1.567674 11.481680 0.370861 44 1 0 -0.941771 11.084258 4.839886 45 1 0 -0.250791 10.109815 6.149149 46 1 0 -0.486044 6.498848 3.638395 47 1 0 -2.261360 6.517973 3.635950 48 1 0 -1.366059 7.427752 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916998 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792784 0.000000 5 N 5.441697 3.878009 5.595183 2.844826 0.000000 6 N 5.932547 5.178541 6.183395 3.081119 1.348558 7 N 7.627039 5.317499 5.639355 4.497265 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375938 9 N 9.342716 12.683198 13.134185 9.003076 10.162477 10 C 7.212727 5.836307 6.158334 4.061089 2.081102 11 C 6.590331 4.010530 5.247918 3.810313 1.344467 12 C 4.083884 3.009822 5.825650 2.419679 1.444906 13 C 4.031207 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712532 3.805992 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334361 9.519322 4.972453 5.920372 18 C 2.540604 6.347048 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969156 9.163731 20 C 3.979620 7.630073 9.466299 4.743874 6.049296 21 C 4.695145 8.722170 10.823909 6.068063 7.047811 22 C 6.069151 9.946556 11.619010 6.954010 7.956422 23 C 6.759136 10.210597 11.197443 6.756147 7.997358 24 C 6.292585 9.301224 9.891626 5.598242 7.133030 25 C 4.977816 7.982362 8.955259 4.460309 6.109947 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654594 28 C 7.588264 4.075449 1.343147 4.033370 4.670407 29 C 7.835692 3.614951 2.350978 4.946038 5.142456 30 C 6.922922 2.342220 3.607779 4.796172 4.703923 31 C 5.602602 1.352604 4.066224 3.684738 3.674166 32 H 8.000480 6.911407 6.799195 4.784355 3.123217 33 H 6.770899 3.402648 5.061328 4.301732 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242186 35 H 2.843760 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036189 6.844075 37 H 4.418991 8.735062 11.356043 6.572369 7.302754 38 H 6.765741 10.809859 12.668612 7.976300 8.807503 39 H 7.118183 9.739673 9.728030 5.785105 7.457388 40 H 4.922082 7.360952 7.943758 3.609412 5.608213 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364787 2.554701 4.507724 5.765582 5.433816 44 H 4.146263 2.310780 6.150719 3.359431 2.072049 45 H 3.494605 3.840857 6.765598 2.718808 2.043684 46 H 4.204261 4.648605 5.471181 2.622917 5.177454 47 H 3.462112 4.386234 6.569881 3.940318 5.954645 48 H 4.608893 3.467646 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443763 6.432132 0.000000 9 N 9.177872 11.268267 7.627241 0.000000 10 C 1.320834 1.357194 5.737820 9.955409 0.000000 11 C 2.201402 1.321580 5.663897 11.337279 2.085684 12 C 2.431923 3.599885 3.369583 10.035234 3.470370 13 C 3.293312 4.409502 2.965170 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169075 10.357248 6.777162 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031003 8.037030 2.305437 7.755985 7.346718 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245468 10.393333 6.482126 1.162500 9.107811 20 C 5.632268 7.869118 2.461145 5.389698 6.856539 21 C 6.549660 8.800961 3.730698 4.829858 7.730464 22 C 7.272734 9.523501 4.875029 3.508366 8.346524 23 C 7.192217 9.404055 5.085669 2.591194 8.173196 24 C 6.365142 8.535560 4.248332 3.508817 7.347719 25 C 5.532577 7.729304 2.867774 4.830918 6.648236 26 C 4.016759 4.363158 4.421262 11.334531 4.646426 27 C 4.388660 4.473575 5.177134 11.499833 4.768887 28 C 5.472381 5.046934 6.526384 12.812880 5.613628 29 C 6.164075 5.500203 7.201682 13.904156 6.285841 30 C 5.905935 5.406412 6.683359 13.777532 6.192895 31 C 4.901067 4.857243 5.358595 12.559022 5.422564 32 H 2.100242 2.150325 6.358963 9.661433 1.081913 33 H 3.230183 2.148998 6.156229 12.280288 3.145784 34 H 3.255723 5.040983 1.904534 8.155328 4.397427 35 H 5.083013 6.122874 3.320554 10.940878 6.138149 36 H 6.901047 8.926659 3.349461 7.712912 8.201037 37 H 6.922010 9.126707 4.072055 5.633706 8.126986 38 H 8.106153 10.337650 5.833586 3.491101 9.148686 39 H 6.621149 8.679586 4.888207 3.492273 7.483329 40 H 5.116900 7.208286 2.520881 5.645223 6.209247 41 H 4.180576 4.546514 4.919688 10.691035 4.575845 42 H 7.111247 6.225435 8.275000 14.905523 7.110294 43 H 6.702891 6.075382 7.445077 14.691180 6.961549 44 H 3.259875 3.955161 4.079745 10.964760 4.116326 45 H 2.521520 4.186220 2.760639 9.208593 3.749924 46 H 5.635318 6.960769 2.985404 9.629136 6.663783 47 H 6.634473 7.915125 3.468621 10.540261 7.739109 48 H 6.076570 6.932350 4.175689 11.318292 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207135 4.782700 4.811484 3.912242 4.669202 18 C 6.670125 4.379777 4.263666 3.667412 4.342862 19 C 10.375950 8.958934 8.918265 8.913415 9.256372 20 C 7.387265 5.359610 5.275726 4.929671 5.473849 21 C 8.380369 6.405409 6.522575 6.142140 6.763100 22 C 9.260039 7.483833 7.588111 7.339692 7.878681 23 C 9.258159 7.670882 7.619603 7.537169 7.927580 24 C 8.369502 6.824755 6.587490 6.593316 6.867883 25 C 7.391734 5.626522 5.332388 5.231775 5.558141 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661237 28 C 4.386372 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633900 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860490 5.904853 34 H 4.399754 2.662407 1.921862 2.469286 3.061161 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125505 5.740495 5.870764 4.948529 5.668808 37 H 8.625900 6.561947 6.816658 6.309082 7.040213 38 H 10.099594 8.346809 8.550945 8.270919 8.856915 39 H 8.616878 7.279928 6.927679 7.069044 7.210596 40 H 6.838894 5.136564 4.613834 4.607244 4.787275 41 H 4.020810 3.824280 2.724741 3.859923 3.813222 42 H 5.519625 6.130130 5.434799 6.172638 6.056877 43 H 4.995473 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718920 9.087940 31 C 4.528001 6.853191 6.606901 11.479463 7.760304 32 H 6.769542 7.948959 7.063355 8.907681 7.160208 33 H 5.721092 7.615798 7.214209 11.288842 8.079674 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685930 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050831 9.621921 13.914190 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376297 5.132741 5.001087 9.872154 6.121535 45 H 2.554504 3.921216 3.532262 8.118617 4.475737 46 H 2.763839 4.791494 4.182290 8.565356 5.077937 47 H 2.689290 4.480355 4.393034 9.430381 5.579091 48 H 3.434350 5.703665 5.399135 10.233644 6.521274 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029656 9.069742 9.021350 7.911988 6.702081 27 C 8.692662 9.599119 9.350887 8.127897 7.044138 28 C 10.075416 10.981992 10.709316 9.464474 8.405342 29 C 10.838687 11.844914 11.698454 10.508245 9.367755 30 C 10.322942 11.429216 11.445690 10.350152 9.120515 31 C 8.969660 10.099867 10.177891 9.134806 7.873274 32 H 7.943693 8.392703 8.114953 7.343095 6.834502 33 H 9.099031 10.063879 10.120578 9.215986 8.158000 34 H 5.100217 5.994682 5.839508 4.721683 3.527343 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272166 5.287171 4.290885 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243308 9.035109 8.655635 7.380578 6.398149 42 H 11.915956 12.911123 12.735727 11.524932 10.406454 43 H 11.054715 12.213192 12.312600 11.262891 10.000610 44 H 7.088341 8.245433 8.554783 7.776757 6.540924 45 H 5.419358 6.517932 6.812139 6.091228 4.901712 46 H 6.433014 7.420052 7.299384 6.144387 4.914517 47 H 6.774095 7.930522 8.086618 7.124333 5.812837 48 H 7.825883 8.928164 8.927557 7.815991 6.534525 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615572 5.598573 6.415524 7.178346 7.192349 33 H 3.149599 3.674747 4.083370 4.072522 3.594072 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024597 9.210830 37 H 8.335275 9.139541 10.509360 11.159038 10.518832 38 H 10.049165 10.624122 12.009218 12.842774 12.380969 39 H 8.133361 8.164133 9.446264 10.582477 10.566465 40 H 5.880856 6.106282 7.444999 8.456451 8.301223 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651393 4.732269 5.437752 5.220768 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231870 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028789 4.975167 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851138 8.754368 8.538553 5.212286 5.205248 37 H 9.142090 8.406902 9.278319 5.630269 6.814944 38 H 11.035537 9.153084 10.906459 7.019318 8.938875 39 H 9.428667 7.389142 9.489480 5.009798 8.078520 40 H 7.113432 6.462198 7.567563 2.739457 5.624337 41 H 3.368912 5.261414 4.239399 3.170840 4.520488 42 H 3.389608 7.957999 4.839486 6.929728 6.060680 43 H 2.135774 7.981625 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675752 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025013 46 H 4.245931 7.406779 6.246591 2.638696 3.062198 47 H 4.424135 8.587783 6.821959 3.869893 2.512084 48 H 3.062223 7.870174 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301740 4.959169 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801037 10.081880 7.314889 5.415159 42 H 11.087598 12.242159 13.914293 11.557624 9.474983 43 H 9.723905 11.167436 13.133730 11.531401 9.223028 44 H 6.023355 7.103424 9.054729 8.290168 6.096504 45 H 4.826310 5.526107 7.338592 6.660532 4.587305 46 H 5.802902 6.868026 8.444693 6.372225 4.036908 47 H 5.371071 6.958172 8.858627 7.544331 5.157841 48 H 6.700411 8.105636 9.917238 8.081448 5.697070 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530109 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490492 6.392860 6.056015 4.762064 4.404352 47 H 4.891468 6.869916 5.981672 4.903237 4.822850 48 H 3.550729 5.128713 4.541503 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507964993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000009 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000015 0.000000646 0.000000349 2 9 0.000000312 0.000001116 0.000000705 3 9 -0.000000422 0.000000428 -0.000000050 4 8 -0.000000113 -0.000000034 -0.000000092 5 7 0.000000790 -0.000000223 0.000000493 6 7 0.000000654 -0.000000514 0.000000196 7 7 0.000001038 -0.000000430 0.000000378 8 7 0.000000023 -0.000000121 0.000000134 9 7 -0.000000381 -0.000002139 -0.000001103 10 6 0.000000852 -0.000000863 0.000000370 11 6 0.000000738 -0.000000115 0.000000536 12 6 0.000000577 0.000000260 0.000000321 13 6 0.000000142 0.000000288 0.000000282 14 6 -0.000000098 0.000000626 0.000000068 15 6 -0.000000651 0.000000835 -0.000000058 16 6 -0.000000406 0.000000490 0.000000083 17 6 0.000000068 0.000000200 -0.000000026 18 6 -0.000000196 -0.000000066 -0.000000107 19 6 -0.000000525 -0.000001665 -0.000001103 20 6 -0.000000228 -0.000000481 -0.000000425 21 6 -0.000000065 -0.000000733 -0.000000411 22 6 -0.000000180 -0.000001099 -0.000000550 23 6 -0.000000229 -0.000001396 -0.000000713 24 6 -0.000000464 -0.000001144 -0.000000776 25 6 -0.000000470 -0.000000693 -0.000000540 26 6 -0.000000009 0.000000554 0.000000219 27 6 -0.000000095 0.000000357 -0.000000023 28 6 -0.000000244 0.000000656 0.000000019 29 6 -0.000000023 0.000000940 0.000000394 30 6 0.000000146 0.000001132 0.000000542 31 6 0.000000045 0.000000995 0.000000379 32 1 0.000001006 -0.000001111 0.000000191 33 1 0.000000905 0.000000247 0.000000674 34 1 -0.000000207 -0.000000090 -0.000000158 35 1 -0.000000031 0.000000997 0.000000353 36 1 -0.000000006 0.000000222 0.000000011 37 1 0.000000089 -0.000000579 -0.000000163 38 1 -0.000000047 -0.000001274 -0.000000536 39 1 -0.000000594 -0.000001312 -0.000000957 40 1 -0.000000473 -0.000000613 -0.000000566 41 1 -0.000000317 0.000000104 -0.000000132 42 1 -0.000000096 0.000001116 0.000000419 43 1 0.000000242 0.000001427 0.000000753 44 1 0.000000572 0.000000443 0.000000617 45 1 0.000000490 0.000000022 0.000000343 46 1 -0.000000716 0.000000553 -0.000000255 47 1 -0.000000749 0.000001027 -0.000000064 48 1 -0.000000638 0.000001012 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000054 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= 3.18D-11 DEPred=-7.13D-12 R=-4.46D+00 Trust test=-4.46D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.88507851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87236 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92408 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00001 -0.00001 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00001 -0.00001 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00001 -0.00001 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00001 -0.00001 1.54225 D18 -0.60329 0.00000 0.00000 -0.00001 -0.00001 -0.60329 D19 -2.64332 -0.00000 0.00000 -0.00001 -0.00001 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D30 0.92864 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05679 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 0.00000 0.00000 -0.00000 -0.00000 0.97793 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00001 -0.00001 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00001 -0.00001 0.96472 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 0.00000 0.00000 -0.00000 -0.00000 3.08715 D61 -1.10110 -0.00000 0.00000 -0.00001 -0.00001 -1.10111 D62 0.98943 0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80571 0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77087 0.00000 0.00000 0.00002 0.00002 -1.77085 D66 1.34333 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00002 0.00002 0.30256 D68 -2.86644 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10478 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87562 0.00000 0.00000 0.00004 0.00004 2.87566 D74 -0.26700 0.00000 0.00000 0.00004 0.00004 -0.26696 D75 -0.28153 0.00000 0.00000 0.00004 0.00004 -0.28149 D76 2.85904 0.00000 0.00000 0.00004 0.00004 2.85908 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 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0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.972536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964516 7.976948 6.695877 2 9 0 -1.993768 10.815517 2.800098 3 9 0 2.388002 9.358648 -0.035179 4 8 0 1.080971 8.426196 4.480680 5 7 0 1.111591 11.204808 5.090109 6 7 0 2.123545 10.932237 5.938792 7 7 0 2.689381 12.625398 4.551740 8 7 0 -0.489883 7.380826 6.490544 9 7 0 3.765746 4.211910 11.969814 10 6 0 3.042737 11.808904 5.576655 11 6 0 1.465906 12.211269 4.272131 12 6 0 -0.110279 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353014 8.343195 4.379385 15 6 0 -1.366643 7.119364 3.456405 16 6 0 -1.476257 7.894442 5.808790 17 6 0 -2.183985 7.277407 8.050789 18 6 0 -0.864780 7.031653 7.769282 19 6 0 2.980462 4.691939 11.259669 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115467 6.359773 10.059213 22 6 0 0.815417 5.786050 10.908554 23 6 0 2.015124 5.281621 10.386993 24 6 0 2.268614 5.359709 9.011275 25 6 0 1.327927 5.932799 8.170690 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185951 9.288719 1.978975 28 6 0 1.300797 9.718920 0.666415 29 6 0 0.337344 10.504869 0.054685 30 6 0 -0.781145 10.868677 0.796921 31 6 0 -0.894115 10.438535 2.108588 32 1 0 4.000738 11.864027 6.076389 33 1 0 0.809920 12.608168 3.509857 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977892 4.142845 36 1 0 -2.733971 7.070126 8.957613 37 1 0 -1.029361 6.766321 10.479659 38 1 0 0.623656 5.733434 11.974786 39 1 0 3.196936 4.969063 8.608394 40 1 0 1.518728 5.986897 7.104748 41 1 0 1.958571 8.674411 2.424213 42 1 0 0.461071 10.822339 -0.974529 43 1 0 -1.567676 11.481692 0.370869 44 1 0 -0.941760 11.084260 4.839891 45 1 0 -0.250781 10.109812 6.149149 46 1 0 -0.486059 6.498852 3.638389 47 1 0 -2.261375 6.517983 3.635955 48 1 0 -1.366078 7.427761 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418595 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441711 3.878009 5.595187 2.844825 0.000000 6 N 5.932560 5.178541 6.183401 3.081119 1.348558 7 N 7.627054 5.317499 5.639354 4.497258 2.190282 8 N 2.553689 5.261004 7.401289 2.756798 4.375932 9 N 9.342716 12.683191 13.134190 9.003074 10.162455 10 C 7.212741 5.836307 6.158338 4.061085 2.081102 11 C 6.590346 4.010530 5.247917 3.810308 1.344467 12 C 4.083898 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712522 3.805992 5.594901 2.957662 5.049901 16 C 1.734543 4.225249 7.157400 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972457 5.920382 18 C 2.540604 6.347049 8.769556 4.067627 5.338467 19 C 8.183046 11.567433 12.235309 7.969154 9.163711 20 C 3.979620 7.630071 9.466303 4.743875 6.049291 21 C 4.695143 8.722180 10.823926 6.068080 7.047839 22 C 6.069150 9.946563 11.619027 6.954024 7.956441 23 C 6.759137 10.210592 11.197449 6.756147 7.997343 24 C 6.292587 9.301208 9.891618 5.598225 7.132982 25 C 4.977819 7.982346 8.955249 4.460289 6.109898 26 C 5.261052 2.372395 3.624049 2.357580 3.009883 27 C 6.418432 3.621597 2.346622 2.648301 3.654598 28 C 7.588265 4.075449 1.343147 4.033371 4.670411 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602606 1.352604 4.066225 3.684739 3.674167 32 H 8.000494 6.911407 6.799199 4.784350 3.123217 33 H 6.770914 3.402649 5.061324 4.301727 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242179 35 H 2.843762 2.286310 6.225410 3.355365 4.110840 36 H 2.447637 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735086 11.356071 6.572399 7.302814 38 H 6.765738 10.809873 12.668636 7.976322 8.807541 39 H 7.118186 9.739647 9.728010 5.785075 7.457312 40 H 4.922089 7.360925 7.943734 3.609369 5.608131 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146277 2.310779 6.150720 3.359431 2.072050 45 H 3.494620 3.840855 6.765600 2.718808 2.043683 46 H 4.204254 4.648603 5.471175 2.622916 5.177452 47 H 3.462096 4.386236 6.569878 3.940318 5.954645 48 H 4.608883 3.467645 4.877598 3.358658 5.253400 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432124 0.000000 9 N 9.177845 11.268237 7.627241 0.000000 10 C 1.320834 1.357194 5.737811 9.955377 0.000000 11 C 2.201402 1.321580 5.663890 11.337254 2.085684 12 C 2.431923 3.599884 3.369578 10.035220 3.470369 13 C 3.293312 4.409498 2.965169 10.001241 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734254 6.925858 3.169081 10.357260 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755987 7.346729 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245444 10.393306 6.482126 1.162500 9.107783 20 C 5.632262 7.869111 2.461145 5.389699 6.856532 21 C 6.549693 8.800994 3.730702 4.829857 7.730499 22 C 7.272756 9.523524 4.875031 3.508366 8.346548 23 C 7.192198 9.404035 5.085669 2.591194 8.173174 24 C 6.365081 8.535498 4.248330 3.508817 7.347652 25 C 5.532518 7.729245 2.867770 4.830918 6.648173 26 C 4.016762 4.363155 4.421263 11.334529 4.646426 27 C 4.388665 4.473572 5.177136 11.499835 4.768888 28 C 5.472386 5.046933 6.526385 12.812883 5.613631 29 C 6.164080 5.500202 7.201683 13.904157 6.285843 30 C 5.905938 5.406412 6.683359 13.777529 6.192897 31 C 4.901069 4.857243 5.358594 12.559019 5.422565 32 H 2.100242 2.150325 6.358954 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280266 3.145784 34 H 3.255716 5.040972 1.904535 8.155326 4.397418 35 H 5.083010 6.122871 3.320553 10.940878 6.138145 36 H 6.901061 8.926674 3.349461 7.712916 8.201052 37 H 6.922077 9.126777 4.072062 5.633705 8.127058 38 H 8.106197 10.337697 5.833590 3.491102 9.148735 39 H 6.621056 8.679488 4.888202 3.492273 7.483224 40 H 5.116800 7.208188 2.520874 5.645222 6.209142 41 H 4.180582 4.546510 4.919689 10.691038 4.575846 42 H 7.111252 6.225434 8.275001 14.905524 7.110297 43 H 6.702894 6.075383 7.445077 14.691176 6.961551 44 H 3.259876 3.955164 4.079739 10.964744 4.116327 45 H 2.521519 4.186221 2.760631 9.208576 3.749924 46 H 5.635316 6.960761 2.985412 9.629154 6.663778 47 H 6.634472 7.915122 3.468625 10.540274 7.739106 48 H 6.076573 6.932348 4.175695 11.318306 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883557 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479209 17 C 7.207147 4.782710 4.811489 3.912241 4.669196 18 C 6.670126 4.379779 4.263668 3.667413 4.342864 19 C 10.375928 8.958921 8.918261 8.913417 9.256384 20 C 7.387259 5.359606 5.275726 4.929671 5.473854 21 C 8.380398 6.405432 6.522590 6.142145 6.763098 22 C 9.260059 7.483848 7.588123 7.339696 7.878683 23 C 9.258143 7.670872 7.619600 7.537171 7.927591 24 C 8.369451 6.824721 6.587472 6.593314 6.867901 25 C 7.391684 5.626486 5.332369 5.231773 5.558158 26 C 3.299997 2.514539 1.523587 2.534764 2.994772 27 C 3.725350 3.582787 2.532742 3.619713 3.661235 28 C 4.386371 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586418 4.860489 5.904850 34 H 4.399746 2.662403 1.921861 2.469287 3.061166 35 H 4.898400 2.735571 2.167467 1.093475 2.153836 36 H 8.125519 5.740506 5.870769 4.948527 5.668800 37 H 8.625963 6.561995 6.816687 6.309092 7.040206 38 H 10.099635 8.346837 8.550964 8.270924 8.856912 39 H 8.616797 7.279875 6.927649 7.069040 7.210620 40 H 6.838810 5.136502 4.613797 4.607239 4.787302 41 H 4.020807 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176330 2.732749 4.175979 46 H 6.069885 4.220412 2.783236 2.168476 1.092512 47 H 6.834533 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430672 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762429 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280307 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958867 12.718918 9.087940 31 C 4.528002 6.853193 6.606902 11.479460 7.760304 32 H 6.769541 7.948970 7.063355 8.907648 7.160200 33 H 5.721094 7.615809 7.214211 11.288823 8.079670 34 H 2.422266 4.169646 3.154448 7.092791 3.767671 35 H 2.118899 4.261975 4.330403 9.796654 5.699579 36 H 3.489473 1.080638 2.215284 6.603785 2.939300 37 H 4.825908 2.737476 2.728302 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685933 4.590963 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614414 9.866039 44 H 3.376299 5.132750 5.001088 9.872140 6.121531 45 H 2.554506 3.921228 3.532263 8.118602 4.475732 46 H 2.763840 4.791490 4.182294 8.565373 5.077945 47 H 2.689287 4.480344 4.393031 9.430393 5.579093 48 H 3.434350 5.703660 5.399136 10.233657 6.521280 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021349 7.911973 6.702066 27 C 8.692679 9.599134 9.350889 8.127886 7.044124 28 C 10.075432 10.982007 10.709319 9.464464 8.405331 29 C 10.838702 11.844927 11.698455 10.508234 9.367743 30 C 10.322955 11.429227 11.445689 10.350139 9.120501 31 C 8.969674 10.099878 10.177889 9.134792 7.873259 32 H 7.943730 8.392728 8.114927 7.343021 6.834433 33 H 9.099058 10.063898 10.120564 9.215940 8.157956 34 H 5.100233 5.994695 5.839508 4.721667 3.527324 35 H 6.800814 8.069978 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243326 9.035125 8.655639 7.380567 6.398136 42 H 11.915971 12.911136 12.735730 11.524921 10.406443 43 H 11.054727 12.213201 12.312598 11.262878 10.000597 44 H 7.088362 8.245446 8.554772 7.776724 6.540890 45 H 5.419383 6.517947 6.812127 6.091190 4.901671 46 H 6.433014 7.420056 7.299399 6.144411 4.914541 47 H 6.774083 7.930516 8.086628 7.124357 5.812861 48 H 7.825884 8.928168 8.927568 7.816009 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178348 7.192351 33 H 3.149595 3.674743 4.083366 4.072519 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762421 4.039952 4.997049 5.053812 4.100734 36 H 7.294786 8.305981 9.593718 10.024598 9.210831 37 H 8.335303 9.139569 10.509388 11.159064 10.518857 38 H 10.049184 10.624145 12.009241 12.842794 12.380987 39 H 8.133336 8.164109 9.446243 10.582455 10.566441 40 H 5.880825 6.106253 7.444973 8.456426 8.301198 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651387 4.732264 5.437747 5.220764 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662819 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028779 4.975160 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538567 5.212290 5.205248 37 H 9.142116 8.406979 9.278377 5.630296 6.814953 38 H 11.035554 9.153138 10.906497 7.019337 8.938880 39 H 9.428642 7.389023 9.489407 5.009771 8.078513 40 H 7.113404 6.462086 7.567489 2.739414 5.624330 41 H 3.368912 5.261415 4.239394 3.170842 4.520486 42 H 3.389608 7.958002 4.839482 6.929730 6.060678 43 H 2.135774 7.981627 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642076 2.556315 45 H 4.104641 4.599780 3.785860 2.555352 3.025010 46 H 4.245927 7.406773 6.246585 2.638701 3.062198 47 H 4.424135 8.587779 6.821957 3.869897 2.512087 48 H 3.062222 7.870174 5.725862 3.736330 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801066 10.081904 7.314865 5.415128 42 H 11.087598 12.242185 13.914314 11.557603 9.474959 43 H 9.723906 11.167460 13.133746 11.531378 9.223004 44 H 6.023365 7.103468 9.054755 8.290118 6.096449 45 H 4.826323 5.526159 7.338621 6.660476 4.587239 46 H 5.802897 6.868020 8.444693 6.372257 4.036944 47 H 5.371057 6.958148 8.858613 7.544366 5.157883 48 H 6.700403 8.105631 9.917238 8.081470 5.697094 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392855 6.056012 4.762062 4.404351 47 H 4.891466 6.869916 5.981673 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9510256326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000019 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2614 2494. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 0.000000713 0.000000188 2 9 0.000000305 0.000001117 0.000000639 3 9 -0.000000365 0.000000439 -0.000000100 4 8 -0.000000151 -0.000000013 -0.000000145 5 7 0.000000673 -0.000000086 0.000000319 6 7 0.000000685 -0.000000565 0.000000126 7 7 0.000001086 -0.000000394 0.000000541 8 7 -0.000000533 0.000000238 -0.000000358 9 7 -0.000000507 -0.000002050 -0.000001211 10 6 0.000000928 -0.000000778 0.000000315 11 6 0.000000900 -0.000000189 0.000000603 12 6 0.000000372 0.000000141 0.000000527 13 6 -0.000000074 0.000000462 0.000000035 14 6 -0.000000275 0.000000696 0.000000204 15 6 -0.000000495 0.000000773 -0.000000064 16 6 0.000000447 0.000000298 0.000000147 17 6 -0.000000133 0.000000202 0.000000189 18 6 -0.000000143 -0.000000080 -0.000000252 19 6 -0.000000307 -0.000001845 -0.000000908 20 6 -0.000000193 -0.000000590 -0.000000197 21 6 -0.000000097 -0.000000649 -0.000000293 22 6 -0.000000033 -0.000001164 -0.000000558 23 6 -0.000000423 -0.000001278 -0.000000799 24 6 -0.000000451 -0.000001175 -0.000000765 25 6 -0.000000321 -0.000000848 -0.000000611 26 6 -0.000000017 0.000000555 0.000000341 27 6 -0.000000224 0.000000423 0.000000077 28 6 -0.000000157 0.000000522 0.000000213 29 6 -0.000000151 0.000001013 0.000000332 30 6 0.000000125 0.000001149 0.000000475 31 6 0.000000264 0.000000890 0.000000588 32 1 0.000000967 -0.000001071 0.000000181 33 1 0.000000848 0.000000206 0.000000637 34 1 -0.000000117 -0.000000191 -0.000000150 35 1 -0.000000066 0.000000834 0.000000372 36 1 0.000000035 0.000000180 0.000000137 37 1 0.000000066 -0.000000493 -0.000000175 38 1 -0.000000024 -0.000001243 -0.000000533 39 1 -0.000000626 -0.000001345 -0.000000952 40 1 -0.000000544 -0.000000581 -0.000000616 41 1 -0.000000258 0.000000096 -0.000000188 42 1 -0.000000092 0.000001122 0.000000392 43 1 0.000000232 0.000001430 0.000000748 44 1 0.000000689 0.000000475 0.000000548 45 1 0.000000529 0.000000031 0.000000354 46 1 -0.000000811 0.000000551 -0.000000293 47 1 -0.000000767 0.000001042 -0.000000066 48 1 -0.000000638 0.000001029 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000048 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.50D-11 DEPred=-1.97D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.77160420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87236 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92408 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 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0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.109308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976955 6.695879 2 9 0 -1.993770 10.815510 2.800092 3 9 0 2.388012 9.358653 -0.035172 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111583 11.204815 5.090109 6 7 0 2.123536 10.932248 5.938794 7 7 0 2.689367 12.625413 4.551744 8 7 0 -0.489882 7.380824 6.490544 9 7 0 3.765741 4.211889 11.969807 10 6 0 3.042725 11.808921 5.576660 11 6 0 1.465895 12.211278 4.272132 12 6 0 -0.110285 10.434042 5.116552 13 6 0 -0.055152 9.193705 4.184745 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366635 7.119360 3.456406 16 6 0 -1.476255 7.894442 5.808790 17 6 0 -2.183981 7.277415 8.050792 18 6 0 -0.864778 7.031656 7.769282 19 6 0 2.980459 4.691922 11.259663 20 6 0 0.122771 6.436820 8.679322 21 6 0 -0.115451 6.359798 10.059217 22 6 0 0.815431 5.786070 10.908556 23 6 0 2.015122 5.281610 10.386989 24 6 0 2.268600 5.359674 9.011267 25 6 0 1.327914 5.932769 8.170684 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718922 0.666419 29 6 0 0.337349 10.504866 0.054685 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000724 11.864048 6.076396 33 1 0 0.809908 12.608173 3.509856 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977885 4.142842 36 1 0 -2.733965 7.070136 8.957618 37 1 0 -1.029333 6.766371 10.479666 38 1 0 0.623681 5.733474 11.974790 39 1 0 3.196910 4.969004 8.608382 40 1 0 1.518704 5.986848 7.104739 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461078 10.822335 -0.974529 43 1 0 -1.567675 11.481683 0.370863 44 1 0 -0.941767 11.084260 4.839887 45 1 0 -0.250788 10.109816 6.149149 46 1 0 -0.486050 6.498850 3.638394 47 1 0 -2.261366 6.517978 3.635953 48 1 0 -1.366066 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792784 0.000000 5 N 5.441703 3.878009 5.595185 2.844826 0.000000 6 N 5.932552 5.178541 6.183398 3.081119 1.348558 7 N 7.627045 5.317500 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134186 9.003076 10.162471 10 C 7.212732 5.836307 6.158338 4.061087 2.081102 11 C 6.590337 4.010530 5.247917 3.810311 1.344467 12 C 4.083890 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712528 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519322 4.972454 5.920377 18 C 2.540604 6.347050 8.769553 4.067626 5.338467 19 C 8.183045 11.567438 12.235304 7.969156 9.163725 20 C 3.979620 7.630074 9.466299 4.743875 6.049295 21 C 4.695145 8.722176 10.823916 6.068071 7.047825 22 C 6.069151 9.946561 11.619016 6.954016 7.956433 23 C 6.759136 10.210596 11.197444 6.756147 7.997354 24 C 6.292586 9.301218 9.891621 5.598235 7.133011 25 C 4.977817 7.982356 8.955253 4.460301 6.109927 26 C 5.261050 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621597 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000485 6.911408 6.799199 4.784354 3.123217 33 H 6.770906 3.402649 5.061326 4.301729 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844080 37 H 4.418990 8.735075 11.356055 6.572382 7.302783 38 H 6.765740 10.809868 12.668622 7.976310 8.807523 39 H 7.118184 9.739663 9.728019 5.785092 7.457357 40 H 4.922085 7.360940 7.943746 3.609393 5.608178 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146270 2.310780 6.150719 3.359431 2.072050 45 H 3.494611 3.840856 6.765599 2.718808 2.043684 46 H 4.204258 4.648605 5.471178 2.622918 5.177453 47 H 3.462106 4.386235 6.569879 3.940319 5.954645 48 H 4.608889 3.467646 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432129 0.000000 9 N 9.177864 11.268258 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734254 6.925861 3.169077 10.357252 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031007 8.037036 2.305437 7.755986 7.346722 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245461 10.393324 6.482126 1.162500 9.107802 20 C 5.632267 7.869117 2.461145 5.389698 6.856537 21 C 6.549676 8.800977 3.730700 4.829857 7.730481 22 C 7.272746 9.523514 4.875030 3.508366 8.346537 23 C 7.192212 9.404049 5.085669 2.591194 8.173189 24 C 6.365118 8.535535 4.248331 3.508817 7.347692 25 C 5.532553 7.729280 2.867772 4.830918 6.648210 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388663 4.473574 5.177134 11.499833 4.768888 28 C 5.472384 5.046935 6.526384 12.812880 5.613631 29 C 6.164078 5.500205 7.201682 13.904156 6.285844 30 C 5.905937 5.406413 6.683359 13.777531 6.192897 31 C 4.901068 4.857244 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358959 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255721 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320554 10.940878 6.138148 36 H 6.901053 8.926666 3.349461 7.712914 8.201043 37 H 6.922040 9.126739 4.072058 5.633705 8.127019 38 H 8.106175 10.337674 5.833588 3.491101 9.148710 39 H 6.621111 8.679546 4.888205 3.492273 7.483286 40 H 5.116858 7.208244 2.520877 5.645223 6.209202 41 H 4.180579 4.546513 4.919688 10.691036 4.575846 42 H 7.111250 6.225436 8.275000 14.905523 7.110297 43 H 6.702893 6.075384 7.445078 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521519 4.186220 2.760637 9.208589 3.749924 46 H 5.635318 6.960766 2.985407 9.629142 6.663782 47 H 6.634473 7.915124 3.468623 10.540265 7.739108 48 H 6.076571 6.932349 4.175691 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207141 4.782705 4.811486 3.912241 4.669199 18 C 6.670126 4.379779 4.263667 3.667412 4.342863 19 C 10.375944 8.958931 8.918264 8.913416 9.256376 20 C 7.387264 5.359610 5.275726 4.929671 5.473851 21 C 8.380384 6.405421 6.522583 6.142143 6.763099 22 C 9.260050 7.483842 7.588117 7.339694 7.878681 23 C 9.258155 7.670880 7.619603 7.537170 7.927583 24 C 8.369482 6.824742 6.587483 6.593315 6.867890 25 C 7.391713 5.626508 5.332380 5.231774 5.558148 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399751 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125512 5.740500 5.870766 4.948528 5.668805 37 H 8.625929 6.561970 6.816671 6.309087 7.040210 38 H 10.099615 8.346824 8.550954 8.270922 8.856913 39 H 8.616844 7.279907 6.927666 7.069042 7.210605 40 H 6.838858 5.136538 4.613818 4.607241 4.787285 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423374 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451105 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280309 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896950 11.845201 8.738797 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760305 32 H 6.769541 7.948963 7.063355 8.907670 7.160206 33 H 5.721093 7.615803 7.214211 11.288836 8.079674 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603783 2.939299 37 H 4.825905 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033665 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662184 13.614417 9.866040 44 H 3.376299 5.132746 5.001089 9.872151 6.121536 45 H 2.554505 3.921222 3.532264 8.118613 4.475737 46 H 2.763839 4.791492 4.182291 8.565361 5.077939 47 H 2.689289 4.480351 4.393033 9.430385 5.579092 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021350 7.911982 6.702075 27 C 8.692669 9.599125 9.350887 8.127891 7.044131 28 C 10.075423 10.981998 10.709317 9.464469 8.405336 29 C 10.838694 11.844920 11.698454 10.508240 9.367749 30 C 10.322949 11.429222 11.445690 10.350146 9.120509 31 C 8.969667 10.099873 10.177891 9.134800 7.873268 32 H 7.943711 8.392716 8.114944 7.343066 6.834474 33 H 9.099045 10.063890 10.120574 9.215967 8.157982 34 H 5.100224 5.994688 5.839509 4.721676 3.527335 35 H 6.800813 8.069977 8.397360 7.540808 6.166302 36 H 2.928261 4.248905 5.272168 5.287174 4.290889 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035115 8.655636 7.380572 6.398142 42 H 11.915963 12.911128 12.735728 11.524926 10.406449 43 H 11.054722 12.213197 12.312600 11.262886 10.000605 44 H 7.088353 8.245442 8.554781 7.776745 6.540911 45 H 5.419372 6.517942 6.812137 6.091214 4.901696 46 H 6.433013 7.420052 7.299388 6.144395 4.914526 47 H 6.774090 7.930519 8.086621 7.124343 5.812846 48 H 7.825883 8.928165 8.927560 7.815997 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178349 7.192351 33 H 3.149597 3.674745 4.083367 4.072520 3.594071 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335288 9.139553 10.509373 11.159050 10.518844 38 H 10.049174 10.624132 12.009228 12.842783 12.380978 39 H 8.133350 8.164122 9.446254 10.582466 10.566454 40 H 5.880841 6.106268 7.444986 8.456438 8.301211 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028786 4.975164 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851139 8.754374 8.538560 5.212288 5.205248 37 H 9.142103 8.406936 9.278347 5.630281 6.814948 38 H 11.035546 9.153110 10.906479 7.019327 8.938878 39 H 9.428656 7.389094 9.489449 5.009786 8.078517 40 H 7.113419 6.462151 7.567531 2.739438 5.624333 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958002 4.839484 6.929728 6.060680 43 H 2.135774 7.981627 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675754 3.642080 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406778 6.246589 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725862 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305358 0.000000 38 H 4.707842 2.456568 0.000000 39 H 6.301745 4.959169 4.305651 0.000000 40 H 4.763598 4.300033 4.958091 2.472513 0.000000 41 H 8.202375 8.801049 10.081890 7.314877 5.415144 42 H 11.087598 12.242171 13.914302 11.557613 9.474971 43 H 9.723906 11.167448 13.133739 11.531391 9.223017 44 H 6.023361 7.103446 9.054744 8.290148 6.096481 45 H 4.826316 5.526132 7.338608 6.660510 4.587278 46 H 5.802899 6.868022 8.444691 6.372237 4.036922 47 H 5.371066 6.958162 8.858620 7.544345 5.157859 48 H 6.700408 8.105633 9.917237 8.081456 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392858 6.056014 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508074011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000008 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3502 3355. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000038 0.000000657 0.000000314 2 9 0.000000330 0.000001108 0.000000690 3 9 -0.000000412 0.000000430 -0.000000063 4 8 -0.000000134 -0.000000025 -0.000000080 5 7 0.000000754 -0.000000229 0.000000462 6 7 0.000000679 -0.000000540 0.000000227 7 7 0.000001016 -0.000000492 0.000000446 8 7 -0.000000108 -0.000000054 0.000000013 9 7 -0.000000467 -0.000002082 -0.000001180 10 6 0.000000882 -0.000000786 0.000000312 11 6 0.000000792 -0.000000060 0.000000527 12 6 0.000000542 0.000000221 0.000000346 13 6 0.000000112 0.000000280 0.000000234 14 6 -0.000000125 0.000000652 0.000000118 15 6 -0.000000633 0.000000834 -0.000000056 16 6 -0.000000230 0.000000450 0.000000094 17 6 0.000000014 0.000000203 0.000000000 18 6 -0.000000160 -0.000000071 -0.000000108 19 6 -0.000000233 -0.000001856 -0.000000837 20 6 -0.000000213 -0.000000504 -0.000000372 21 6 -0.000000086 -0.000000712 -0.000000431 22 6 -0.000000283 -0.000001056 -0.000000522 23 6 -0.000000349 -0.000001325 -0.000000802 24 6 -0.000000458 -0.000001128 -0.000000917 25 6 -0.000000475 -0.000000702 -0.000000566 26 6 -0.000000011 0.000000575 0.000000212 27 6 -0.000000129 0.000000372 0.000000000 28 6 -0.000000218 0.000000628 0.000000060 29 6 -0.000000040 0.000000963 0.000000372 30 6 0.000000134 0.000001135 0.000000549 31 6 0.000000077 0.000000964 0.000000428 32 1 0.000000984 -0.000001116 0.000000185 33 1 0.000000896 0.000000234 0.000000675 34 1 -0.000000191 -0.000000095 -0.000000168 35 1 -0.000000027 0.000000971 0.000000355 36 1 0.000000002 0.000000212 0.000000041 37 1 0.000000096 -0.000000563 -0.000000161 38 1 -0.000000027 -0.000001275 -0.000000507 39 1 -0.000000575 -0.000001336 -0.000000946 40 1 -0.000000484 -0.000000614 -0.000000566 41 1 -0.000000314 0.000000108 -0.000000142 42 1 -0.000000092 0.000001117 0.000000407 43 1 0.000000237 0.000001429 0.000000750 44 1 0.000000579 0.000000447 0.000000601 45 1 0.000000501 0.000000037 0.000000349 46 1 -0.000000729 0.000000553 -0.000000263 47 1 -0.000000749 0.000001029 -0.000000066 48 1 -0.000000636 0.000001012 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000039 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -9.09D-12 DEPred=-7.11D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.74499819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.573332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964516 7.976947 6.695877 2 9 0 -1.993767 10.815518 2.800098 3 9 0 2.388001 9.358646 -0.035180 4 8 0 1.080971 8.426196 4.480680 5 7 0 1.111592 11.204808 5.090109 6 7 0 2.123546 10.932237 5.938791 7 7 0 2.689382 12.625397 4.551738 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765747 4.211910 11.969815 10 6 0 3.042739 11.808904 5.576654 11 6 0 1.465907 12.211269 4.272130 12 6 0 -0.110279 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353014 8.343196 4.379385 15 6 0 -1.366644 7.119364 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183985 7.277406 8.050789 18 6 0 -0.864781 7.031653 7.769282 19 6 0 2.980462 4.691939 11.259669 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115469 6.359768 10.059213 22 6 0 0.815415 5.786046 10.908554 23 6 0 2.015124 5.281621 10.386993 24 6 0 2.268617 5.359714 9.011276 25 6 0 1.327929 5.932804 8.170691 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185950 9.288719 1.978975 28 6 0 1.300797 9.718919 0.666415 29 6 0 0.337343 10.504868 0.054684 30 6 0 -0.781145 10.868676 0.796921 31 6 0 -0.894115 10.438535 2.108588 32 1 0 4.000739 11.864026 6.076387 33 1 0 0.809921 12.608168 3.509856 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977893 4.142846 36 1 0 -2.733971 7.070124 8.957613 37 1 0 -1.029365 6.766312 10.479659 38 1 0 0.623652 5.733426 11.974785 39 1 0 3.196940 4.969072 8.608395 40 1 0 1.518732 5.986905 7.104750 41 1 0 1.958570 8.674410 2.424213 42 1 0 0.461071 10.822337 -0.974529 43 1 0 -1.567676 11.481692 0.370868 44 1 0 -0.941759 11.084261 4.839891 45 1 0 -0.250781 10.109813 6.149149 46 1 0 -0.486060 6.498852 3.638389 47 1 0 -2.261376 6.517985 3.635955 48 1 0 -1.366078 7.427762 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917004 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634100 4.241136 4.792785 0.000000 5 N 5.441713 3.878009 5.595187 2.844825 0.000000 6 N 5.932562 5.178541 6.183401 3.081119 1.348558 7 N 7.627056 5.317499 5.639354 4.497258 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375932 9 N 9.342717 12.683191 13.134191 9.003075 10.162456 10 C 7.212743 5.836306 6.158338 4.061084 2.081102 11 C 6.590348 4.010530 5.247917 3.810308 1.344467 12 C 4.083900 3.009821 5.825652 2.419679 1.444906 13 C 4.031214 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594900 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713001 6.334365 9.519323 4.972457 5.920384 18 C 2.540604 6.347049 8.769556 4.067628 5.338468 19 C 8.183046 11.567434 12.235309 7.969155 9.163712 20 C 3.979620 7.630072 9.466303 4.743876 6.049292 21 C 4.695143 8.722183 10.823927 6.068082 7.047843 22 C 6.069150 9.946565 11.619028 6.954026 7.956445 23 C 6.759137 10.210593 11.197449 6.756147 7.997344 24 C 6.292588 9.301207 9.891616 5.598224 7.132979 25 C 4.977819 7.982345 8.955248 4.460288 6.109895 26 C 5.261053 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670411 29 C 7.835694 3.614952 2.350978 4.946039 5.142458 30 C 6.922925 2.342220 3.607779 4.796173 4.703924 31 C 5.602606 1.352604 4.066225 3.684738 3.674167 32 H 8.000496 6.911407 6.799199 4.784350 3.123217 33 H 6.770916 3.402648 5.061324 4.301727 2.134859 34 H 4.095730 4.775148 5.736867 0.977393 3.242179 35 H 2.843762 2.286311 6.225410 3.355365 4.110841 36 H 2.447637 7.245058 10.599163 6.036194 6.844090 37 H 4.418988 8.735090 11.356074 6.572402 7.302821 38 H 6.765738 10.809876 12.668638 7.976324 8.807547 39 H 7.118187 9.739645 9.728008 5.785072 7.457307 40 H 4.922089 7.360923 7.943731 3.609365 5.608124 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364790 2.554701 4.507724 5.765582 5.433817 44 H 4.146279 2.310779 6.150720 3.359431 2.072050 45 H 3.494623 3.840855 6.765600 2.718808 2.043683 46 H 4.204252 4.648604 5.471175 2.622917 5.177452 47 H 3.462094 4.386236 6.569878 3.940319 5.954645 48 H 4.608882 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432124 0.000000 9 N 9.177846 11.268238 7.627242 0.000000 10 C 1.320834 1.357194 5.737811 9.955378 0.000000 11 C 2.201402 1.321580 5.663890 11.337255 2.085684 12 C 2.431923 3.599884 3.369578 10.035221 3.470369 13 C 3.293312 4.409498 2.965169 10.001242 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734254 6.925858 3.169081 10.357261 6.777160 16 C 4.712078 6.427649 1.304425 8.888074 5.983161 17 C 6.031016 8.037044 2.305437 7.755987 7.346731 18 C 5.243601 7.367132 1.377548 6.858368 6.549691 19 C 8.245445 10.393307 6.482126 1.162500 9.107784 20 C 5.632263 7.869112 2.461145 5.389699 6.856533 21 C 6.549698 8.800999 3.730702 4.829858 7.730504 22 C 7.272760 9.523528 4.875032 3.508366 8.346553 23 C 7.192199 9.404035 5.085669 2.591194 8.173174 24 C 6.365078 8.535495 4.248329 3.508818 7.347649 25 C 5.532514 7.729242 2.867769 4.830918 6.648169 26 C 4.016761 4.363155 4.421263 11.334529 4.646426 27 C 4.388665 4.473572 5.177136 11.499835 4.768888 28 C 5.472386 5.046933 6.526385 12.812883 5.613631 29 C 6.164079 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406412 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358594 12.559019 5.422565 32 H 2.100242 2.150325 6.358954 9.661397 1.081913 33 H 3.230183 2.148998 6.156224 12.280267 3.145784 34 H 3.255715 5.040973 1.904535 8.155326 4.397418 35 H 5.083010 6.122871 3.320553 10.940878 6.138146 36 H 6.901064 8.926677 3.349461 7.712917 8.201054 37 H 6.922085 9.126785 4.072063 5.633705 8.127067 38 H 8.106204 10.337704 5.833590 3.491102 9.148742 39 H 6.621050 8.679482 4.888202 3.492274 7.483217 40 H 5.116793 7.208181 2.520873 5.645222 6.209134 41 H 4.180581 4.546510 4.919689 10.691039 4.575846 42 H 7.111251 6.225434 8.275001 14.905525 7.110297 43 H 6.702893 6.075383 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079740 10.964745 4.116327 45 H 2.521519 4.186221 2.760631 9.208577 3.749924 46 H 5.635317 6.960761 2.985413 9.629155 6.663778 47 H 6.634472 7.915122 3.468626 10.540275 7.739107 48 H 6.076573 6.932348 4.175695 11.318307 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883557 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207148 4.782712 4.811489 3.912241 4.669195 18 C 6.670127 4.379780 4.263669 3.667413 4.342864 19 C 10.375929 8.958921 8.918262 8.913417 9.256385 20 C 7.387260 5.359607 5.275726 4.929672 5.473854 21 C 8.380403 6.405435 6.522592 6.142146 6.763098 22 C 9.260063 7.483851 7.588125 7.339697 7.878683 23 C 9.258143 7.670873 7.619601 7.537171 7.927591 24 C 8.369448 6.824719 6.587471 6.593314 6.867902 25 C 7.391681 5.626484 5.332368 5.231773 5.558159 26 C 3.299997 2.514539 1.523587 2.534764 2.994772 27 C 3.725350 3.582787 2.532742 3.619713 3.661234 28 C 4.386371 4.722951 3.806979 4.766705 4.653705 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586418 4.860489 5.904850 34 H 4.399746 2.662403 1.921861 2.469287 3.061166 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125522 5.740508 5.870770 4.948527 5.668800 37 H 8.625970 6.562000 6.816690 6.309092 7.040205 38 H 10.099641 8.346841 8.550966 8.270925 8.856912 39 H 8.616791 7.279871 6.927647 7.069040 7.210621 40 H 6.838803 5.136497 4.613794 4.607238 4.787304 41 H 4.020807 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834533 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430672 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227200 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975340 4.403110 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762429 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573675 8.983947 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718918 9.087940 31 C 4.528002 6.853194 6.606903 11.479460 7.760304 32 H 6.769541 7.948973 7.063356 8.907649 7.160201 33 H 5.721094 7.615811 7.214212 11.288824 8.079671 34 H 2.422266 4.169647 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489473 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737475 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777075 8.662184 13.614415 9.866039 44 H 3.376299 5.132752 5.001089 9.872141 6.121532 45 H 2.554506 3.921230 3.532265 8.118602 4.475733 46 H 2.763839 4.791489 4.182294 8.565374 5.077946 47 H 2.689287 4.480343 4.393031 9.430394 5.579094 48 H 3.434349 5.703659 5.399136 10.233658 6.521280 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029673 9.069756 9.021350 7.911972 6.702065 27 C 8.692680 9.599135 9.350889 8.127884 7.044123 28 C 10.075434 10.982008 10.709319 9.464463 8.405329 29 C 10.838703 11.844928 11.698455 10.508233 9.367742 30 C 10.322957 11.429229 11.445689 10.350138 9.120500 31 C 8.969675 10.099879 10.177889 9.134791 7.873258 32 H 7.943735 8.392733 8.114928 7.343017 6.834429 33 H 9.099062 10.063902 10.120564 9.215937 8.157953 34 H 5.100234 5.994696 5.839509 4.721666 3.527322 35 H 6.800815 8.069979 8.397360 7.540806 6.166299 36 H 2.928256 4.248903 5.272170 5.287180 4.290895 37 H 1.085015 2.132624 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243327 9.035126 8.655639 7.380565 6.398134 42 H 11.915972 12.911137 12.735730 11.524920 10.406442 43 H 11.054729 12.213203 12.312599 11.262877 10.000596 44 H 7.088365 8.245449 8.554773 7.776722 6.540889 45 H 5.419386 6.517950 6.812128 6.091188 4.901669 46 H 6.433014 7.420056 7.299399 6.144412 4.914542 47 H 6.774082 7.930515 8.086628 7.124360 5.812863 48 H 7.825883 8.928168 8.927568 7.816010 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178348 7.192351 33 H 3.149595 3.674743 4.083366 4.072519 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039952 4.997050 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024598 9.210832 37 H 8.335306 9.139572 10.509391 11.159067 10.518860 38 H 10.049187 10.624147 12.009243 12.842797 12.380989 39 H 8.133333 8.164107 9.446240 10.582452 10.566439 40 H 5.880822 6.106250 7.444970 8.456423 8.301195 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991987 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651387 4.732263 5.437747 5.220764 47 H 4.003936 4.722987 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094284 4.161989 0.000000 34 H 4.431066 5.028779 4.975160 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851141 8.754387 8.538569 5.212291 5.205248 37 H 9.142119 8.406987 9.278384 5.630299 6.814954 38 H 11.035557 9.153145 10.906502 7.019339 8.938881 39 H 9.428640 7.389016 9.489402 5.009768 8.078513 40 H 7.113401 6.462077 7.567483 2.739410 5.624329 41 H 3.368912 5.261415 4.239395 3.170842 4.520486 42 H 3.389608 7.958002 4.839483 6.929729 6.060678 43 H 2.135774 7.981627 4.095748 6.552526 4.572883 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599780 3.785860 2.555352 3.025010 46 H 4.245928 7.406774 6.246585 2.638702 3.062198 47 H 4.424135 8.587779 6.821957 3.869897 2.512087 48 H 3.062222 7.870174 5.725861 3.736330 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305343 0.000000 38 H 4.707836 2.456567 0.000000 39 H 6.301753 4.959169 4.305651 0.000000 40 H 4.763607 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801068 10.081906 7.314862 5.415124 42 H 11.087599 12.242188 13.914316 11.557601 9.474957 43 H 9.723906 11.167463 13.133749 11.531376 9.223002 44 H 6.023368 7.103474 9.054759 8.290114 6.096445 45 H 4.826325 5.526165 7.338626 6.660472 4.587234 46 H 5.802896 6.868019 8.444693 6.372259 4.036947 47 H 5.371056 6.958146 8.858612 7.544369 5.157887 48 H 6.700403 8.105631 9.917238 8.081472 5.697095 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490486 6.392855 6.056012 4.762063 4.404351 47 H 4.891465 6.869915 5.981672 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509543717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2599 478. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000113 0.000000706 0.000000196 2 9 0.000000300 0.000001116 0.000000652 3 9 -0.000000366 0.000000437 -0.000000100 4 8 -0.000000151 -0.000000020 -0.000000142 5 7 0.000000669 -0.000000090 0.000000311 6 7 0.000000703 -0.000000579 0.000000184 7 7 0.000001037 -0.000000439 0.000000524 8 7 -0.000000456 0.000000202 -0.000000312 9 7 -0.000000479 -0.000002071 -0.000001187 10 6 0.000000934 -0.000000749 0.000000294 11 6 0.000000905 -0.000000136 0.000000584 12 6 0.000000387 0.000000142 0.000000490 13 6 -0.000000056 0.000000420 0.000000051 14 6 -0.000000240 0.000000695 0.000000203 15 6 -0.000000529 0.000000789 -0.000000065 16 6 0.000000297 0.000000323 0.000000130 17 6 -0.000000131 0.000000217 0.000000155 18 6 -0.000000121 -0.000000095 -0.000000220 19 6 -0.000000425 -0.000001763 -0.000001012 20 6 -0.000000196 -0.000000570 -0.000000250 21 6 -0.000000071 -0.000000679 -0.000000266 22 6 0.000000025 -0.000001185 -0.000000580 23 6 -0.000000402 -0.000001295 -0.000000791 24 6 -0.000000466 -0.000001182 -0.000000677 25 6 -0.000000311 -0.000000839 -0.000000593 26 6 -0.000000006 0.000000562 0.000000297 27 6 -0.000000242 0.000000426 0.000000087 28 6 -0.000000172 0.000000539 0.000000197 29 6 -0.000000123 0.000001002 0.000000329 30 6 0.000000112 0.000001150 0.000000505 31 6 0.000000271 0.000000876 0.000000571 32 1 0.000000967 -0.000001081 0.000000189 33 1 0.000000867 0.000000202 0.000000660 34 1 -0.000000125 -0.000000177 -0.000000147 35 1 -0.000000050 0.000000857 0.000000370 36 1 0.000000018 0.000000183 0.000000135 37 1 0.000000060 -0.000000494 -0.000000170 38 1 -0.000000027 -0.000001238 -0.000000550 39 1 -0.000000637 -0.000001343 -0.000000955 40 1 -0.000000536 -0.000000594 -0.000000618 41 1 -0.000000268 0.000000100 -0.000000182 42 1 -0.000000092 0.000001123 0.000000391 43 1 0.000000230 0.000001431 0.000000744 44 1 0.000000675 0.000000475 0.000000566 45 1 0.000000521 0.000000035 0.000000353 46 1 -0.000000795 0.000000550 -0.000000288 47 1 -0.000000758 0.000001038 -0.000000070 48 1 -0.000000637 0.000001021 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000041 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= -2.96D-11 DEPred=-8.57D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.25094992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 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-1.07845 D48 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96472 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36330 -0.00000 0.00000 -0.00001 -0.00001 2.36329 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 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-0.00000 -0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.199866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695879 2 9 0 -1.993770 10.815512 2.800092 3 9 0 2.388010 9.358651 -0.035173 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111585 11.204815 5.090108 6 7 0 2.123538 10.932247 5.938792 7 7 0 2.689369 12.625412 4.551742 8 7 0 -0.489882 7.380825 6.490544 9 7 0 3.765742 4.211891 11.969808 10 6 0 3.042727 11.808919 5.576658 11 6 0 1.465897 12.211277 4.272131 12 6 0 -0.110284 10.434042 5.116552 13 6 0 -0.055152 9.193705 4.184745 14 6 0 -1.353012 8.343194 4.379384 15 6 0 -1.366637 7.119361 3.456406 16 6 0 -1.476255 7.894442 5.808791 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864778 7.031655 7.769283 19 6 0 2.980459 4.691924 11.259664 20 6 0 0.122771 6.436820 8.679322 21 6 0 -0.115454 6.359792 10.059217 22 6 0 0.815428 5.786065 10.908556 23 6 0 2.015122 5.281611 10.386989 24 6 0 2.268603 5.359680 9.011269 25 6 0 1.327916 5.932775 8.170685 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185955 9.288722 1.978979 28 6 0 1.300803 9.718921 0.666418 29 6 0 0.337348 10.504865 0.054685 30 6 0 -0.781144 10.868671 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000726 11.864046 6.076394 33 1 0 0.809910 12.608173 3.509855 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977886 4.142843 36 1 0 -2.733966 7.070133 8.957617 37 1 0 -1.029338 6.766360 10.479665 38 1 0 0.623676 5.733464 11.974789 39 1 0 3.196915 4.969015 8.608384 40 1 0 1.518709 5.986859 7.104741 41 1 0 1.958576 8.674416 2.424219 42 1 0 0.461077 10.822334 -0.974529 43 1 0 -1.567675 11.481684 0.370863 44 1 0 -0.941765 11.084261 4.839887 45 1 0 -0.250787 10.109817 6.149149 46 1 0 -0.486052 6.498850 3.638393 47 1 0 -2.261368 6.517980 3.635954 48 1 0 -1.366068 7.427757 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792784 0.000000 5 N 5.441705 3.878009 5.595185 2.844826 0.000000 6 N 5.932554 5.178541 6.183398 3.081119 1.348558 7 N 7.627048 5.317500 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134186 9.003076 10.162470 10 C 7.212735 5.836307 6.158337 4.061087 2.081102 11 C 6.590340 4.010530 5.247917 3.810311 1.344467 12 C 4.083892 3.009821 5.825651 2.419679 1.444906 13 C 4.031210 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712527 3.805992 5.594901 2.957661 5.049901 16 C 1.734544 4.225250 7.157399 2.930196 4.262861 17 C 1.713002 6.334364 9.519322 4.972455 5.920379 18 C 2.540604 6.347050 8.769553 4.067626 5.338468 19 C 8.183046 11.567438 12.235305 7.969156 9.163725 20 C 3.979620 7.630074 9.466300 4.743875 6.049296 21 C 4.695144 8.722178 10.823918 6.068073 7.047830 22 C 6.069151 9.946563 11.619018 6.954018 7.956437 23 C 6.759137 10.210596 11.197445 6.756148 7.997354 24 C 6.292586 9.301216 9.891619 5.598233 7.133007 25 C 4.977817 7.982355 8.955252 4.460299 6.109923 26 C 5.261051 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602605 1.352604 4.066224 3.684738 3.674166 32 H 8.000488 6.911408 6.799199 4.784354 3.123217 33 H 6.770909 3.402649 5.061326 4.301729 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242183 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447639 7.245058 10.599162 6.036191 6.844083 37 H 4.418990 8.735078 11.356058 6.572386 7.302791 38 H 6.765740 10.809870 12.668625 7.976313 8.807529 39 H 7.118185 9.739660 9.728017 5.785089 7.457349 40 H 4.922085 7.360937 7.943742 3.609388 5.608169 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146272 2.310780 6.150719 3.359431 2.072050 45 H 3.494614 3.840856 6.765599 2.718808 2.043684 46 H 4.204256 4.648605 5.471178 2.622918 5.177453 47 H 3.462103 4.386234 6.569878 3.940319 5.954645 48 H 4.608888 3.467645 4.877596 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177863 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663894 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925860 3.169078 10.357253 6.777161 16 C 4.712077 6.427649 1.304424 8.888073 5.983161 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245461 10.393324 6.482126 1.162500 9.107802 20 C 5.632268 7.869117 2.461145 5.389698 6.856538 21 C 6.549682 8.800983 3.730700 4.829857 7.730487 22 C 7.272750 9.523518 4.875030 3.508366 8.346542 23 C 7.192211 9.404049 5.085669 2.591194 8.173189 24 C 6.365113 8.535530 4.248331 3.508817 7.347687 25 C 5.532548 7.729275 2.867771 4.830918 6.648205 26 C 4.016760 4.363157 4.421262 11.334531 4.646427 27 C 4.388663 4.473574 5.177135 11.499834 4.768888 28 C 5.472384 5.046935 6.526384 12.812881 5.613631 29 C 6.164078 5.500204 7.201682 13.904157 6.285843 30 C 5.905937 5.406413 6.683359 13.777531 6.192897 31 C 4.901068 4.857244 5.358595 12.559022 5.422565 32 H 2.100242 2.150325 6.358959 9.661420 1.081913 33 H 3.230183 2.148998 6.156227 12.280281 3.145784 34 H 3.255720 5.040979 1.904534 8.155328 4.397424 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901056 8.926669 3.349461 7.712914 8.201046 37 H 6.922050 9.126748 4.072059 5.633705 8.127029 38 H 8.106182 10.337681 5.833588 3.491101 9.148718 39 H 6.621102 8.679536 4.888204 3.492273 7.483276 40 H 5.116847 7.208234 2.520876 5.645223 6.209191 41 H 4.180579 4.546513 4.919688 10.691036 4.575846 42 H 7.111250 6.225436 8.275000 14.905524 7.110297 43 H 6.702893 6.075384 7.445078 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521520 4.186220 2.760636 9.208588 3.749924 46 H 5.635318 6.960766 2.985408 9.629143 6.663782 47 H 6.634473 7.915124 3.468624 10.540267 7.739108 48 H 6.076571 6.932349 4.175692 11.318298 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670127 4.379780 4.263668 3.667412 4.342863 19 C 10.375943 8.958930 8.918265 8.913416 9.256377 20 C 7.387265 5.359610 5.275727 4.929671 5.473851 21 C 8.380389 6.405425 6.522585 6.142143 6.763099 22 C 9.260054 7.483845 7.588119 7.339695 7.878681 23 C 9.258154 7.670880 7.619603 7.537170 7.927584 24 C 8.369477 6.824739 6.587481 6.593315 6.867892 25 C 7.391709 5.626504 5.332379 5.231774 5.558149 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399751 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668804 37 H 8.625938 6.561976 6.816675 6.309088 7.040209 38 H 10.099621 8.346828 8.550957 8.270922 8.856913 39 H 8.616837 7.279902 6.927664 7.069042 7.210608 40 H 6.838849 5.136531 4.613814 4.607241 4.787288 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056875 43 H 4.995473 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783239 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748973 10.280309 6.755402 27 C 4.868145 7.229713 6.544270 10.511038 7.359233 28 C 6.122481 8.522538 7.896950 11.845201 8.738797 29 C 6.573675 8.983946 8.545368 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718920 9.087941 31 C 4.528002 6.853193 6.606903 11.479462 7.760305 32 H 6.769542 7.948966 7.063357 8.907669 7.160207 33 H 5.721094 7.615806 7.214212 11.288836 8.079675 34 H 2.422264 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603783 2.939299 37 H 4.825906 2.737480 2.728303 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779970 4.033666 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892267 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777075 8.662184 13.614417 9.866040 44 H 3.376300 5.132748 5.001090 9.872150 6.121536 45 H 2.554506 3.921224 3.532265 8.118613 4.475737 46 H 2.763839 4.791491 4.182291 8.565363 5.077940 47 H 2.689289 4.480349 4.393032 9.430386 5.579092 48 H 3.434350 5.703662 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029665 9.069750 9.021350 7.911980 6.702073 27 C 8.692671 9.599127 9.350888 8.127890 7.044129 28 C 10.075425 10.982000 10.709317 9.464467 8.405335 29 C 10.838696 11.844921 11.698454 10.508238 9.367748 30 C 10.322951 11.429224 11.445690 10.350145 9.120507 31 C 8.969669 10.099874 10.177891 9.134799 7.873266 32 H 7.943717 8.392722 8.114944 7.343059 6.834468 33 H 9.099049 10.063894 10.120574 9.215963 8.157978 34 H 5.100226 5.994690 5.839509 4.721675 3.527333 35 H 6.800813 8.069978 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287175 4.290890 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243317 9.035117 8.655637 7.380571 6.398141 42 H 11.915965 12.911130 12.735728 11.524925 10.406447 43 H 11.054724 12.213199 12.312600 11.262884 10.000603 44 H 7.088357 8.245444 8.554781 7.776742 6.540908 45 H 5.419375 6.517944 6.812137 6.091211 4.901693 46 H 6.433012 7.420052 7.299390 6.144398 4.914529 47 H 6.774088 7.930518 8.086622 7.124346 5.812849 48 H 7.825883 8.928165 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178349 7.192351 33 H 3.149596 3.674745 4.083367 4.072520 3.594071 34 H 3.193277 3.609448 4.993915 5.875517 5.631567 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294785 8.305980 9.593717 10.024598 9.210832 37 H 8.335292 9.139557 10.509376 11.159053 10.518847 38 H 10.049177 10.624135 12.009231 12.842786 12.380981 39 H 8.133347 8.164119 9.446251 10.582463 10.566451 40 H 5.880838 6.106265 7.444983 8.456435 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635000 5.956011 5.401824 48 H 2.662817 3.187497 3.923649 4.231867 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028786 4.975164 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851140 8.754378 8.538562 5.212288 5.205248 37 H 9.142106 8.406947 9.278354 5.630285 6.814949 38 H 11.035548 9.153118 10.906485 7.019329 8.938879 39 H 9.428654 7.389082 9.489442 5.009783 8.078516 40 H 7.113416 6.462139 7.567523 2.739433 5.624332 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839485 6.929728 6.060680 43 H 2.135774 7.981627 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642079 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406778 6.246588 2.638699 3.062198 47 H 4.424134 8.587782 6.821957 3.869895 2.512085 48 H 3.062222 7.870175 5.725862 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763599 4.300033 4.958091 2.472513 0.000000 41 H 8.202376 8.801053 10.081893 7.314874 5.415140 42 H 11.087599 12.242174 13.914305 11.557611 9.474968 43 H 9.723907 11.167451 13.133741 11.531388 9.223014 44 H 6.023364 7.103452 9.054748 8.290143 6.096475 45 H 4.826318 5.526139 7.338613 6.660505 4.587271 46 H 5.802898 6.868021 8.444691 6.372240 4.036926 47 H 5.371064 6.958159 8.858619 7.544349 5.157864 48 H 6.700407 8.105633 9.917237 8.081458 5.697081 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392857 6.056013 4.762064 4.404352 47 H 4.891467 6.869914 5.981671 4.903237 4.822850 48 H 3.550729 5.128710 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507731590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1360 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1279 220. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000020 0.000000647 0.000000346 2 9 0.000000334 0.000001105 0.000000690 3 9 -0.000000419 0.000000433 -0.000000053 4 8 -0.000000123 -0.000000027 -0.000000086 5 7 0.000000776 -0.000000253 0.000000504 6 7 0.000000648 -0.000000525 0.000000193 7 7 0.000001049 -0.000000460 0.000000433 8 7 -0.000000042 -0.000000087 0.000000050 9 7 -0.000000398 -0.000002127 -0.000001118 10 6 0.000000864 -0.000000808 0.000000325 11 6 0.000000768 -0.000000088 0.000000533 12 6 0.000000569 0.000000249 0.000000337 13 6 0.000000126 0.000000266 0.000000272 14 6 -0.000000112 0.000000643 0.000000092 15 6 -0.000000644 0.000000832 -0.000000058 16 6 -0.000000303 0.000000469 0.000000085 17 6 0.000000028 0.000000205 -0.000000016 18 6 -0.000000206 -0.000000061 -0.000000097 19 6 -0.000000492 -0.000001692 -0.000001071 20 6 -0.000000217 -0.000000496 -0.000000388 21 6 -0.000000085 -0.000000715 -0.000000404 22 6 -0.000000176 -0.000001098 -0.000000554 23 6 -0.000000227 -0.000001400 -0.000000707 24 6 -0.000000468 -0.000001148 -0.000000787 25 6 -0.000000452 -0.000000711 -0.000000564 26 6 -0.000000016 0.000000567 0.000000222 27 6 -0.000000087 0.000000358 -0.000000025 28 6 -0.000000226 0.000000641 0.000000037 29 6 -0.000000038 0.000000955 0.000000386 30 6 0.000000149 0.000001130 0.000000541 31 6 0.000000023 0.000001003 0.000000403 32 1 0.000000990 -0.000001112 0.000000187 33 1 0.000000893 0.000000244 0.000000667 34 1 -0.000000200 -0.000000094 -0.000000166 35 1 -0.000000031 0.000000984 0.000000353 36 1 0.000000006 0.000000218 0.000000022 37 1 0.000000096 -0.000000560 -0.000000164 38 1 -0.000000042 -0.000001260 -0.000000527 39 1 -0.000000602 -0.000001327 -0.000000960 40 1 -0.000000487 -0.000000618 -0.000000572 41 1 -0.000000316 0.000000107 -0.000000134 42 1 -0.000000093 0.000001117 0.000000414 43 1 0.000000240 0.000001425 0.000000753 44 1 0.000000571 0.000000447 0.000000603 45 1 0.000000494 0.000000028 0.000000348 46 1 -0.000000719 0.000000551 -0.000000258 47 1 -0.000000749 0.000001029 -0.000000066 48 1 -0.000000636 0.000001014 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000036 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= 3.73D-11 DEPred=-6.20D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.00895411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.877781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964516 7.976947 6.695877 2 9 0 -1.993767 10.815518 2.800097 3 9 0 2.388001 9.358646 -0.035180 4 8 0 1.080970 8.426196 4.480681 5 7 0 1.111592 11.204809 5.090109 6 7 0 2.123546 10.932237 5.938791 7 7 0 2.689382 12.625398 4.551739 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765746 4.211910 11.969814 10 6 0 3.042739 11.808904 5.576655 11 6 0 1.465908 12.211269 4.272130 12 6 0 -0.110279 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353014 8.343196 4.379385 15 6 0 -1.366644 7.119365 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183985 7.277405 8.050789 18 6 0 -0.864780 7.031653 7.769282 19 6 0 2.980462 4.691939 11.259669 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115469 6.359768 10.059213 22 6 0 0.815415 5.786046 10.908554 23 6 0 2.015124 5.281620 10.386993 24 6 0 2.268616 5.359714 9.011276 25 6 0 1.327929 5.932804 8.170691 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185950 9.288719 1.978975 28 6 0 1.300797 9.718918 0.666415 29 6 0 0.337343 10.504867 0.054684 30 6 0 -0.781145 10.868676 0.796920 31 6 0 -0.894115 10.438535 2.108587 32 1 0 4.000739 11.864026 6.076388 33 1 0 0.809921 12.608168 3.509856 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977893 4.142846 36 1 0 -2.733971 7.070123 8.957613 37 1 0 -1.029364 6.766313 10.479659 38 1 0 0.623652 5.733426 11.974785 39 1 0 3.196940 4.969071 8.608395 40 1 0 1.518732 5.986905 7.104750 41 1 0 1.958570 8.674410 2.424213 42 1 0 0.461071 10.822336 -0.974530 43 1 0 -1.567676 11.481692 0.370868 44 1 0 -0.941759 11.084262 4.839890 45 1 0 -0.250781 10.109814 6.149149 46 1 0 -0.486061 6.498852 3.638389 47 1 0 -2.261376 6.517985 3.635955 48 1 0 -1.366078 7.427762 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917005 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634100 4.241136 4.792785 0.000000 5 N 5.441713 3.878010 5.595187 2.844825 0.000000 6 N 5.932562 5.178541 6.183401 3.081118 1.348558 7 N 7.627057 5.317500 5.639355 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375932 9 N 9.342717 12.683192 13.134190 9.003075 10.162456 10 C 7.212743 5.836307 6.158338 4.061084 2.081102 11 C 6.590348 4.010530 5.247917 3.810308 1.344467 12 C 4.083900 3.009821 5.825652 2.419679 1.444906 13 C 4.031214 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874922 2.437505 3.842946 15 C 3.712521 3.805992 5.594900 2.957662 5.049900 16 C 1.734544 4.225250 7.157400 2.930197 4.262862 17 C 1.713001 6.334366 9.519323 4.972457 5.920385 18 C 2.540604 6.347050 8.769555 4.067628 5.338468 19 C 8.183046 11.567434 12.235308 7.969155 9.163712 20 C 3.979620 7.630072 9.466302 4.743876 6.049292 21 C 4.695143 8.722183 10.823927 6.068082 7.047843 22 C 6.069150 9.946566 11.619028 6.954025 7.956445 23 C 6.759137 10.210593 11.197448 6.756147 7.997344 24 C 6.292588 9.301207 9.891616 5.598224 7.132979 25 C 4.977819 7.982345 8.955247 4.460288 6.109896 26 C 5.261053 2.372395 3.624049 2.357580 3.009882 27 C 6.418433 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670411 29 C 7.835694 3.614952 2.350978 4.946039 5.142458 30 C 6.922925 2.342220 3.607779 4.796173 4.703925 31 C 5.602607 1.352604 4.066225 3.684738 3.674167 32 H 8.000496 6.911408 6.799199 4.784350 3.123217 33 H 6.770917 3.402649 5.061325 4.301728 2.134859 34 H 4.095730 4.775148 5.736867 0.977393 3.242179 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447637 7.245059 10.599163 6.036194 6.844090 37 H 4.418988 8.735090 11.356073 6.572402 7.302821 38 H 6.765738 10.809877 12.668638 7.976324 8.807547 39 H 7.118187 9.739646 9.728007 5.785072 7.457307 40 H 4.922088 7.360923 7.943731 3.609365 5.608125 41 H 6.555177 4.510721 2.588668 2.249633 3.771908 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364790 2.554701 4.507724 5.765582 5.433818 44 H 4.146281 2.310779 6.150719 3.359431 2.072050 45 H 3.494623 3.840855 6.765600 2.718808 2.043684 46 H 4.204252 4.648604 5.471175 2.622917 5.177452 47 H 3.462094 4.386235 6.569878 3.940319 5.954645 48 H 4.608882 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443754 6.432124 0.000000 9 N 9.177846 11.268238 7.627241 0.000000 10 C 1.320834 1.357194 5.737811 9.955378 0.000000 11 C 2.201402 1.321580 5.663890 11.337255 2.085684 12 C 2.431923 3.599884 3.369579 10.035221 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169081 10.357261 6.777160 16 C 4.712077 6.427649 1.304425 8.888074 5.983161 17 C 6.031016 8.037045 2.305437 7.755987 7.346731 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245445 10.393307 6.482126 1.162500 9.107784 20 C 5.632263 7.869112 2.461145 5.389699 6.856533 21 C 6.549697 8.800999 3.730702 4.829857 7.730504 22 C 7.272760 9.523528 4.875032 3.508366 8.346553 23 C 7.192199 9.404035 5.085669 2.591194 8.173174 24 C 6.365078 8.535495 4.248329 3.508818 7.347649 25 C 5.532514 7.729242 2.867769 4.830918 6.648169 26 C 4.016761 4.363155 4.421263 11.334529 4.646426 27 C 4.388665 4.473572 5.177136 11.499835 4.768888 28 C 5.472386 5.046934 6.526385 12.812883 5.613631 29 C 6.164080 5.500204 7.201683 13.904157 6.285844 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358595 12.559019 5.422566 32 H 2.100242 2.150325 6.358953 9.661396 1.081913 33 H 3.230183 2.148998 6.156224 12.280267 3.145784 34 H 3.255715 5.040973 1.904535 8.155326 4.397417 35 H 5.083010 6.122872 3.320553 10.940878 6.138146 36 H 6.901064 8.926677 3.349461 7.712916 8.201055 37 H 6.922084 9.126784 4.072063 5.633704 8.127066 38 H 8.106203 10.337704 5.833590 3.491102 9.148742 39 H 6.621050 8.679482 4.888202 3.492273 7.483217 40 H 5.116793 7.208181 2.520873 5.645222 6.209134 41 H 4.180581 4.546511 4.919689 10.691038 4.575845 42 H 7.111252 6.225435 8.275001 14.905524 7.110298 43 H 6.702894 6.075384 7.445077 14.691177 6.961552 44 H 3.259876 3.955163 4.079740 10.964746 4.116327 45 H 2.521520 4.186221 2.760632 9.208578 3.749924 46 H 5.635316 6.960762 2.985413 9.629154 6.663778 47 H 6.634472 7.915122 3.468626 10.540275 7.739106 48 H 6.076572 6.932348 4.175695 11.318306 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207149 4.782713 4.811490 3.912241 4.669195 18 C 6.670128 4.379781 4.263669 3.667413 4.342864 19 C 10.375929 8.958922 8.918262 8.913417 9.256384 20 C 7.387261 5.359608 5.275726 4.929672 5.473854 21 C 8.380403 6.405436 6.522592 6.142146 6.763098 22 C 9.260063 7.483852 7.588125 7.339697 7.878683 23 C 9.258143 7.670873 7.619601 7.537171 7.927591 24 C 8.369448 6.824719 6.587472 6.593314 6.867902 25 C 7.391681 5.626484 5.332368 5.231773 5.558159 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661234 28 C 4.386372 4.722951 3.806979 4.766705 4.653705 29 C 4.687464 5.082115 4.350931 5.121833 5.092829 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586418 4.860489 5.904850 34 H 4.399746 2.662403 1.921861 2.469287 3.061166 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125522 5.740508 5.870770 4.948527 5.668799 37 H 8.625969 6.562000 6.816690 6.309093 7.040205 38 H 10.099640 8.346842 8.550966 8.270925 8.856912 39 H 8.616792 7.279872 6.927648 7.069040 7.210621 40 H 6.838804 5.136498 4.613794 4.607238 4.787304 41 H 4.020807 3.824281 2.724741 3.859921 3.813219 42 H 5.519626 6.130130 5.434799 6.172637 6.056875 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975340 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762429 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748975 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896817 9.538314 30 C 5.869250 8.214852 7.958867 12.718918 9.087941 31 C 4.528002 6.853194 6.606903 11.479460 7.760305 32 H 6.769541 7.948972 7.063356 8.907649 7.160201 33 H 5.721094 7.615811 7.214212 11.288824 8.079671 34 H 2.422265 4.169647 3.154448 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489473 1.080638 2.215284 6.603785 2.939300 37 H 4.825909 2.737476 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881640 4.632054 2.674494 3.407323 40 H 3.779969 4.033670 2.685932 4.590963 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050833 9.621923 13.914191 10.608678 43 H 6.515192 8.777075 8.662184 13.614415 9.866040 44 H 3.376300 5.132753 5.001090 9.872141 6.121533 45 H 2.554506 3.921231 3.532265 8.118603 4.475734 46 H 2.763839 4.791489 4.182294 8.565373 5.077945 47 H 2.689287 4.480342 4.393032 9.430394 5.579094 48 H 3.434349 5.703659 5.399136 10.233657 6.521280 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029673 9.069756 9.021350 7.911972 6.702065 27 C 8.692680 9.599135 9.350889 8.127884 7.044123 28 C 10.075434 10.982008 10.709319 9.464462 8.405329 29 C 10.838703 11.844928 11.698455 10.508233 9.367742 30 C 10.322957 11.429229 11.445689 10.350138 9.120500 31 C 8.969676 10.099879 10.177890 9.134791 7.873258 32 H 7.943735 8.392733 8.114927 7.343017 6.834429 33 H 9.099062 10.063902 10.120565 9.215938 8.157954 34 H 5.100234 5.994696 5.839508 4.721666 3.527322 35 H 6.800815 8.069979 8.397360 7.540806 6.166299 36 H 2.928256 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243327 9.035126 8.655639 7.380565 6.398134 42 H 11.915972 12.911137 12.735729 11.524920 10.406442 43 H 11.054729 12.213203 12.312599 11.262877 10.000596 44 H 7.088366 8.245450 8.554774 7.776723 6.540890 45 H 5.419387 6.517951 6.812129 6.091189 4.901670 46 H 6.433014 7.420056 7.299399 6.144411 4.914542 47 H 6.774083 7.930515 8.086628 7.124360 5.812863 48 H 7.825883 8.928168 8.927568 7.816009 6.534542 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415527 7.178349 7.192352 33 H 3.149595 3.674743 4.083366 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100735 36 H 7.294786 8.305982 9.593718 10.024599 9.210832 37 H 8.335306 9.139572 10.509391 11.159067 10.518860 38 H 10.049187 10.624147 12.009243 12.842797 12.380990 39 H 8.133334 8.164107 9.446240 10.582452 10.566439 40 H 5.880822 6.106250 7.444970 8.456423 8.301195 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651387 4.732264 5.437747 5.220764 47 H 4.003936 4.722987 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923649 4.231867 3.844200 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028779 4.975160 0.000000 35 H 2.829670 7.117551 4.765313 3.473882 0.000000 36 H 7.851141 8.754387 8.538570 5.212291 5.205248 37 H 9.142119 8.406986 9.278383 5.630299 6.814954 38 H 11.035557 9.153145 10.906503 7.019339 8.938881 39 H 9.428640 7.389016 9.489402 5.009769 8.078513 40 H 7.113401 6.462077 7.567483 2.739410 5.624329 41 H 3.368912 5.261415 4.239395 3.170842 4.520486 42 H 3.389608 7.958002 4.839484 6.929729 6.060679 43 H 2.135774 7.981628 4.095749 6.552526 4.572883 44 H 2.806999 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599780 3.785860 2.555352 3.025010 46 H 4.245928 7.406774 6.246585 2.638702 3.062198 47 H 4.424135 8.587779 6.821957 3.869897 2.512087 48 H 3.062221 7.870174 5.725861 3.736330 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305344 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801068 10.081905 7.314862 5.415124 42 H 11.087599 12.242188 13.914316 11.557601 9.474956 43 H 9.723907 11.167463 13.133749 11.531376 9.223002 44 H 6.023369 7.103475 9.054760 8.290115 6.096446 45 H 4.826326 5.526166 7.338626 6.660473 4.587235 46 H 5.802895 6.868019 8.444692 6.372258 4.036946 47 H 5.371056 6.958146 8.858612 7.544369 5.157887 48 H 6.700402 8.105631 9.917238 8.081471 5.697095 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490486 6.392855 6.056011 4.762063 4.404352 47 H 4.891466 6.869915 5.981672 4.903237 4.822848 48 H 3.550729 5.128710 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509356604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2320 2115. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000046 0.000000699 0.000000198 2 9 0.000000332 0.000001103 0.000000641 3 9 -0.000000356 0.000000436 -0.000000104 4 8 -0.000000155 -0.000000022 -0.000000119 5 7 0.000000637 -0.000000094 0.000000323 6 7 0.000000712 -0.000000595 0.000000218 7 7 0.000001020 -0.000000479 0.000000545 8 7 -0.000000428 0.000000197 -0.000000334 9 7 -0.000000513 -0.000002054 -0.000001218 10 6 0.000000944 -0.000000698 0.000000252 11 6 0.000000933 -0.000000108 0.000000563 12 6 0.000000403 0.000000135 0.000000472 13 6 -0.000000057 0.000000386 0.000000061 14 6 -0.000000235 0.000000687 0.000000226 15 6 -0.000000553 0.000000801 -0.000000065 16 6 0.000000196 0.000000345 0.000000106 17 6 -0.000000145 0.000000227 0.000000141 18 6 -0.000000104 -0.000000112 -0.000000174 19 6 -0.000000225 -0.000001877 -0.000000830 20 6 -0.000000190 -0.000000564 -0.000000264 21 6 -0.000000092 -0.000000667 -0.000000299 22 6 -0.000000121 -0.000001110 -0.000000537 23 6 -0.000000432 -0.000001283 -0.000000830 24 6 -0.000000459 -0.000001172 -0.000000827 25 6 -0.000000350 -0.000000811 -0.000000612 26 6 0.000000002 0.000000567 0.000000261 27 6 -0.000000247 0.000000425 0.000000098 28 6 -0.000000172 0.000000542 0.000000192 29 6 -0.000000112 0.000001003 0.000000321 30 6 0.000000098 0.000001147 0.000000537 31 6 0.000000236 0.000000884 0.000000575 32 1 0.000000956 -0.000001089 0.000000192 33 1 0.000000873 0.000000203 0.000000672 34 1 -0.000000121 -0.000000167 -0.000000160 35 1 -0.000000029 0.000000862 0.000000372 36 1 0.000000007 0.000000186 0.000000139 37 1 0.000000082 -0.000000492 -0.000000166 38 1 -0.000000015 -0.000001231 -0.000000521 39 1 -0.000000621 -0.000001370 -0.000000956 40 1 -0.000000534 -0.000000615 -0.000000604 41 1 -0.000000276 0.000000105 -0.000000176 42 1 -0.000000091 0.000001125 0.000000383 43 1 0.000000229 0.000001431 0.000000738 44 1 0.000000671 0.000000473 0.000000578 45 1 0.000000521 0.000000043 0.000000350 46 1 -0.000000786 0.000000548 -0.000000288 47 1 -0.000000748 0.000001036 -0.000000075 48 1 -0.000000636 0.000001012 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000048 Search for a local minimum. Step number 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= 2.27D-12 DEPred=-5.88D-12 R=-3.87D-01 Trust test=-3.87D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.50993575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.509323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993771 10.815508 2.800089 3 9 0 2.388016 9.358656 -0.035169 4 8 0 1.080972 8.426203 4.480685 5 7 0 1.111580 11.204817 5.090109 6 7 0 2.123533 10.932251 5.938794 7 7 0 2.689362 12.625418 4.551747 8 7 0 -0.489881 7.380823 6.490543 9 7 0 3.765741 4.211884 11.969805 10 6 0 3.042721 11.808924 5.576662 11 6 0 1.465892 12.211281 4.272133 12 6 0 -0.110287 10.434042 5.116552 13 6 0 -0.055152 9.193705 4.184745 14 6 0 -1.353011 8.343192 4.379384 15 6 0 -1.366633 7.119358 3.456406 16 6 0 -1.476254 7.894441 5.808790 17 6 0 -2.183980 7.277415 8.050793 18 6 0 -0.864777 7.031656 7.769282 19 6 0 2.980458 4.691918 11.259661 20 6 0 0.122772 6.436820 8.679322 21 6 0 -0.115445 6.359809 10.059218 22 6 0 0.815437 5.786080 10.908557 23 6 0 2.015122 5.281607 10.386987 24 6 0 2.268594 5.359660 9.011264 25 6 0 1.327909 5.932757 8.170681 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978981 28 6 0 1.300807 9.718923 0.666420 29 6 0 0.337351 10.504866 0.054685 30 6 0 -0.781143 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000720 11.864053 6.076399 33 1 0 0.809905 12.608176 3.509857 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977883 4.142841 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029322 6.766392 10.479668 38 1 0 0.623691 5.733492 11.974793 39 1 0 3.196900 4.968982 8.608377 40 1 0 1.518695 5.986829 7.104736 41 1 0 1.958579 8.674421 2.424222 42 1 0 0.461081 10.822335 -0.974529 43 1 0 -1.567675 11.481680 0.370861 44 1 0 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6.334364 9.519322 4.972454 5.920376 18 C 2.540604 6.347050 8.769553 4.067625 5.338467 19 C 8.183045 11.567440 12.235303 7.969156 9.163729 20 C 3.979620 7.630074 9.466299 4.743874 6.049296 21 C 4.695145 8.722174 10.823912 6.068067 7.047818 22 C 6.069151 9.946560 11.619013 6.954013 7.956428 23 C 6.759136 10.210598 11.197443 6.756147 7.997357 24 C 6.292585 9.301222 9.891622 5.598239 7.133021 25 C 4.977816 7.982360 8.955255 4.460305 6.109938 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684737 3.674167 32 H 8.000483 6.911409 6.799198 4.784354 3.123217 33 H 6.770905 3.402650 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036190 6.844079 37 H 4.418991 8.735069 11.356049 6.572375 7.302768 38 H 6.765741 10.809865 12.668616 7.976305 8.807513 39 H 7.118184 9.739669 9.728023 5.785099 7.457373 40 H 4.922083 7.360947 7.943751 3.609403 5.608196 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364789 2.554701 4.507724 5.765581 5.433817 44 H 4.146270 2.310780 6.150717 3.359431 2.072049 45 H 3.494609 3.840856 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471180 2.622918 5.177454 47 H 3.462108 4.386233 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877597 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177868 11.268262 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955403 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369583 10.035234 3.470370 13 C 3.293312 4.409502 2.965170 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031006 8.037034 2.305437 7.755985 7.346720 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245465 10.393328 6.482126 1.162500 9.107806 20 C 5.632267 7.869117 2.461145 5.389698 6.856537 21 C 6.549667 8.800968 3.730699 4.829858 7.730471 22 C 7.272739 9.523507 4.875029 3.508366 8.346530 23 C 7.192214 9.404051 5.085669 2.591194 8.173191 24 C 6.365130 8.535547 4.248332 3.508818 7.347705 25 C 5.532565 7.729292 2.867773 4.830918 6.648222 26 C 4.016760 4.363158 4.421262 11.334531 4.646427 27 C 4.388661 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046936 6.526384 12.812880 5.613630 29 C 6.164077 5.500206 7.201682 13.904156 6.285844 30 C 5.905937 5.406415 6.683359 13.777532 6.192898 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358959 9.661425 1.081913 33 H 3.230183 2.148998 6.156228 12.280285 3.145784 34 H 3.255721 5.040980 1.904534 8.155328 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901051 8.926664 3.349461 7.712913 8.201041 37 H 6.922024 9.126722 4.072056 5.633706 8.127000 38 H 8.106164 10.337661 5.833587 3.491101 9.148697 39 H 6.621130 8.679566 4.888206 3.492273 7.483307 40 H 5.116879 7.208265 2.520879 5.645223 6.209224 41 H 4.180577 4.546514 4.919688 10.691035 4.575845 42 H 7.111249 6.225437 8.275000 14.905523 7.110298 43 H 6.702893 6.075386 7.445078 14.691180 6.961552 44 H 3.259875 3.955161 4.079746 10.964760 4.116326 45 H 2.521520 4.186220 2.760638 9.208593 3.749924 46 H 5.635318 6.960768 2.985405 9.629139 6.663783 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782705 4.811486 3.912242 4.669200 18 C 6.670126 4.379779 4.263667 3.667412 4.342862 19 C 10.375947 8.958933 8.918265 8.913416 9.256374 20 C 7.387265 5.359611 5.275727 4.929671 5.473850 21 C 8.380376 6.405416 6.522579 6.142141 6.763100 22 C 9.260044 7.483839 7.588115 7.339693 7.878681 23 C 9.258157 7.670883 7.619603 7.537170 7.927582 24 C 8.369492 6.824750 6.587487 6.593315 6.867887 25 C 7.391724 5.626516 5.332385 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534765 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469286 3.061162 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125511 5.740499 5.870766 4.948529 5.668806 37 H 8.625914 6.561959 6.816664 6.309085 7.040212 38 H 10.099604 8.346817 8.550950 8.270920 8.856914 39 H 8.616861 7.279919 6.927673 7.069043 7.210601 40 H 6.838876 5.136552 4.613827 4.607243 4.787280 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280309 6.755402 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718920 9.087940 31 C 4.528002 6.853192 6.606902 11.479463 7.760305 32 H 6.769541 7.948961 7.063354 8.907674 7.160206 33 H 5.721094 7.615803 7.214211 11.288839 8.079675 34 H 2.422263 4.169644 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050832 9.621921 13.914190 10.608677 43 H 6.515192 8.777074 8.662184 13.614417 9.866040 44 H 3.376300 5.132747 5.001090 9.872154 6.121538 45 H 2.554505 3.921221 3.532264 8.118617 4.475739 46 H 2.763838 4.791492 4.182290 8.565359 5.077938 47 H 2.689289 4.480352 4.393033 9.430384 5.579092 48 H 3.434350 5.703664 5.399135 10.233646 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069745 9.021350 7.911985 6.702078 27 C 8.692666 9.599122 9.350886 8.127894 7.044134 28 C 10.075419 10.981995 10.709316 9.464471 8.405339 29 C 10.838690 11.844917 11.698454 10.508242 9.367752 30 C 10.322946 11.429220 11.445690 10.350149 9.120512 31 C 8.969664 10.099870 10.177891 9.134804 7.873271 32 H 7.943700 8.392708 8.114947 7.343080 6.834487 33 H 9.099038 10.063885 10.120577 9.215977 8.157992 34 H 5.100221 5.994685 5.839509 4.721680 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272166 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243311 9.035111 8.655635 7.380574 6.398145 42 H 11.915959 12.911125 12.735727 11.524928 10.406451 43 H 11.054719 12.213195 12.312601 11.262889 10.000608 44 H 7.088349 8.245440 8.554784 7.776753 6.540920 45 H 5.419366 6.517938 6.812140 6.091223 4.901706 46 H 6.433013 7.420052 7.299386 6.144391 4.914522 47 H 6.774093 7.930521 8.086620 7.124339 5.812842 48 H 7.825883 8.928164 8.927558 7.815994 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415526 7.178349 7.192352 33 H 3.149598 3.674745 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335282 9.139547 10.509366 11.159044 10.518838 38 H 10.049169 10.624127 12.009223 12.842779 12.380974 39 H 8.133356 8.164127 9.446258 10.582471 10.566459 40 H 5.880848 6.106275 7.444992 8.456444 8.301217 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401824 48 H 2.662817 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851140 8.754372 8.538559 5.212287 5.205248 37 H 9.142097 8.406916 9.278333 5.630275 6.814945 38 H 11.035542 9.153095 10.906470 7.019323 8.938877 39 H 9.428662 7.389117 9.489465 5.009792 8.078519 40 H 7.113425 6.462174 7.567547 2.739448 5.624335 41 H 3.368912 5.261415 4.239397 3.170840 4.520489 42 H 3.389608 7.958002 4.839486 6.929728 6.060681 43 H 2.135774 7.981628 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512084 48 H 3.062221 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305363 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801042 10.081884 7.314882 5.415151 42 H 11.087599 12.242165 13.914298 11.557618 9.474976 43 H 9.723907 11.167442 13.133735 11.531396 9.223022 44 H 6.023362 7.103437 9.054739 8.290160 6.096494 45 H 4.826315 5.526120 7.338602 6.660523 4.587293 46 H 5.802899 6.868024 8.444692 6.372231 4.036915 47 H 5.371068 6.958168 8.858624 7.544339 5.157850 48 H 6.700409 8.105635 9.917238 8.081452 5.697074 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490492 6.392859 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981670 4.903237 4.822850 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507344644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000017 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2381 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000095 0.000000635 0.000000347 2 9 0.000000345 0.000001101 0.000000697 3 9 -0.000000406 0.000000425 -0.000000059 4 8 -0.000000127 -0.000000035 -0.000000060 5 7 0.000000707 -0.000000212 0.000000474 6 7 0.000000715 -0.000000571 0.000000311 7 7 0.000000954 -0.000000540 0.000000423 8 7 0.000000078 -0.000000136 0.000000091 9 7 -0.000000387 -0.000002143 -0.000001108 10 6 0.000000881 -0.000000737 0.000000268 11 6 0.000000833 -0.000000010 0.000000484 12 6 0.000000576 0.000000223 0.000000281 13 6 0.000000144 0.000000217 0.000000279 14 6 -0.000000079 0.000000618 0.000000109 15 6 -0.000000692 0.000000861 -0.000000061 16 6 -0.000000584 0.000000535 0.000000044 17 6 0.000000022 0.000000227 -0.000000059 18 6 -0.000000160 -0.000000087 -0.000000040 19 6 -0.000000497 -0.000001670 -0.000001076 20 6 -0.000000218 -0.000000464 -0.000000474 21 6 -0.000000054 -0.000000752 -0.000000380 22 6 -0.000000198 -0.000001076 -0.000000543 23 6 -0.000000241 -0.000001399 -0.000000733 24 6 -0.000000474 -0.000001151 -0.000000776 25 6 -0.000000463 -0.000000684 -0.000000545 26 6 0.000000011 0.000000572 0.000000141 27 6 -0.000000133 0.000000369 0.000000004 28 6 -0.000000253 0.000000665 0.000000018 29 6 0.000000006 0.000000938 0.000000378 30 6 0.000000115 0.000001132 0.000000601 31 6 0.000000035 0.000000979 0.000000389 32 1 0.000000978 -0.000001132 0.000000197 33 1 0.000000923 0.000000235 0.000000715 34 1 -0.000000203 -0.000000074 -0.000000172 35 1 0.000000008 0.000001007 0.000000358 36 1 -0.000000033 0.000000221 0.000000030 37 1 0.000000095 -0.000000566 -0.000000154 38 1 -0.000000037 -0.000001255 -0.000000537 39 1 -0.000000604 -0.000001334 -0.000000961 40 1 -0.000000472 -0.000000643 -0.000000565 41 1 -0.000000331 0.000000113 -0.000000125 42 1 -0.000000094 0.000001121 0.000000406 43 1 0.000000238 0.000001430 0.000000741 44 1 0.000000564 0.000000441 0.000000643 45 1 0.000000487 0.000000039 0.000000349 46 1 -0.000000701 0.000000549 -0.000000255 47 1 -0.000000732 0.000001022 -0.000000074 48 1 -0.000000636 0.000000995 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000042 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.82D-12 DEPred=-1.51D-11 R=-1.21D-01 Trust test=-1.21D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.27446123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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-0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.163335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976948 6.695877 2 9 0 -1.993769 10.815514 2.800095 3 9 0 2.388006 9.358652 -0.035176 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111588 11.204810 5.090109 6 7 0 2.123542 10.932240 5.938792 7 7 0 2.689375 12.625404 4.551743 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765745 4.211904 11.969812 10 6 0 3.042733 11.808909 5.576657 11 6 0 1.465901 12.211273 4.272133 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366640 7.119362 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864779 7.031653 7.769282 19 6 0 2.980461 4.691934 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115460 6.359785 10.059215 22 6 0 0.815424 5.786061 10.908555 23 6 0 2.015123 5.281617 10.386991 24 6 0 2.268608 5.359694 9.011272 25 6 0 1.327921 5.932785 8.170687 26 6 0 0.069553 9.646427 2.735329 27 6 0 1.185953 9.288721 1.978977 28 6 0 1.300800 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108587 32 1 0 4.000733 11.864033 6.076391 33 1 0 0.809914 12.608171 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977889 4.142844 36 1 0 -2.733969 7.070126 8.957614 37 1 0 -1.029348 6.766345 10.479662 38 1 0 0.623668 5.733455 11.974788 39 1 0 3.196924 4.969037 8.608389 40 1 0 1.518717 5.986874 7.104744 41 1 0 1.958573 8.674414 2.424215 42 1 0 0.461074 10.822338 -0.974528 43 1 0 -1.567675 11.481689 0.370866 44 1 0 -0.941762 11.084260 4.839889 45 1 0 -0.250784 10.109813 6.149149 46 1 0 -0.486056 6.498851 3.638390 47 1 0 -2.261372 6.517982 3.635953 48 1 0 -1.366073 7.427759 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792784 0.000000 5 N 5.441709 3.878010 5.595185 2.844825 0.000000 6 N 5.932558 5.178542 6.183398 3.081118 1.348558 7 N 7.627052 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683193 13.134189 9.003075 10.162460 10 C 7.212739 5.836307 6.158336 4.061085 2.081102 11 C 6.590344 4.010531 5.247917 3.810310 1.344467 12 C 4.083896 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712524 3.805991 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920381 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235307 7.969155 9.163716 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722178 10.823922 6.068076 7.047832 22 C 6.069150 9.946562 11.619023 6.954020 7.956436 23 C 6.759137 10.210594 11.197447 6.756147 7.997347 24 C 6.292587 9.301212 9.891620 5.598230 7.132994 25 C 4.977818 7.982350 8.955252 4.460295 6.109911 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835694 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000492 6.911408 6.799197 4.784351 3.123217 33 H 6.770912 3.402650 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245058 10.599163 6.036192 6.844086 37 H 4.418989 8.735080 11.356064 6.572391 7.302798 38 H 6.765739 10.809870 12.668630 7.976316 8.807531 39 H 7.118185 9.739654 9.728015 5.785083 7.457331 40 H 4.922086 7.360932 7.943740 3.609380 5.608152 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150719 3.359431 2.072050 45 H 3.494618 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471177 2.622917 5.177452 47 H 3.462098 4.386235 6.569879 3.940319 5.954645 48 H 4.608885 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177851 11.268244 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955384 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044095 5.724266 15 C 5.734253 6.925859 3.169080 10.357258 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983161 17 C 6.031012 8.037041 2.305437 7.755986 7.346728 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245450 10.393312 6.482126 1.162500 9.107789 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549684 8.800985 3.730701 4.829858 7.730489 22 C 7.272749 9.523517 4.875031 3.508366 8.346541 23 C 7.192202 9.404039 5.085669 2.591194 8.173178 24 C 6.365096 8.535514 4.248330 3.508818 7.347668 25 C 5.532532 7.729260 2.867771 4.830918 6.648188 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358594 12.559020 5.422565 32 H 2.100242 2.150325 6.358955 9.661404 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255716 5.040975 1.904535 8.155326 4.397419 35 H 5.083011 6.122872 3.320553 10.940878 6.138146 36 H 6.901059 8.926672 3.349461 7.712915 8.201050 37 H 6.922059 9.126758 4.072060 5.633705 8.127039 38 H 8.106185 10.337684 5.833589 3.491102 9.148722 39 H 6.621079 8.679513 4.888204 3.492273 7.483250 40 H 5.116825 7.208213 2.520876 5.645223 6.209168 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960764 2.985411 9.629150 6.663779 47 H 6.634471 7.915123 3.468625 10.540272 7.739107 48 H 6.076571 6.932349 4.175694 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479210 17 C 7.207145 4.782709 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918262 8.913417 9.256382 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380390 6.405426 6.522587 6.142144 6.763099 22 C 9.260053 7.483845 7.588120 7.339695 7.878683 23 C 9.258146 7.670875 7.619601 7.537171 7.927589 24 C 8.369464 6.824730 6.587477 6.593315 6.867897 25 C 7.391696 5.626495 5.332374 5.231774 5.558155 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125518 5.740505 5.870768 4.948528 5.668802 37 H 8.625946 6.561982 6.816679 6.309089 7.040208 38 H 10.099623 8.346830 8.550959 8.270923 8.856914 39 H 8.616818 7.279889 6.927657 7.069042 7.210615 40 H 6.838832 5.136518 4.613807 4.607241 4.787296 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948969 7.063355 8.907655 7.160201 33 H 5.721094 7.615807 7.214211 11.288827 8.079671 34 H 2.422265 4.169646 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779970 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132750 5.001089 9.872144 6.121533 45 H 2.554506 3.921227 3.532264 8.118606 4.475734 46 H 2.763839 4.791490 4.182293 8.565370 5.077944 47 H 2.689288 4.480346 4.393032 9.430391 5.579094 48 H 3.434350 5.703661 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911977 6.702070 27 C 8.692675 9.599130 9.350889 8.127889 7.044128 28 C 10.075428 10.982003 10.709318 9.464467 8.405334 29 C 10.838698 11.844923 11.698455 10.508237 9.367747 30 C 10.322952 11.429225 11.445689 10.350142 9.120505 31 C 8.969670 10.099875 10.177890 9.134796 7.873263 32 H 7.943720 8.392721 8.114932 7.343039 6.834450 33 H 9.099051 10.063893 10.120567 9.215952 8.157967 34 H 5.100229 5.994692 5.839508 4.721672 3.527329 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243321 9.035121 8.655638 7.380570 6.398140 42 H 11.915967 12.911132 12.735729 11.524924 10.406446 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088357 8.245443 8.554775 7.776733 6.540900 45 H 5.419377 6.517943 6.812131 6.091200 4.901682 46 H 6.433015 7.420056 7.299396 6.144405 4.914536 47 H 6.774087 7.930518 8.086626 7.124352 5.812855 48 H 7.825884 8.928167 8.927566 7.816005 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997051 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210832 37 H 8.335296 9.139562 10.509381 11.159057 10.518851 38 H 10.049179 10.624139 12.009235 12.842789 12.380982 39 H 8.133343 8.164116 9.446249 10.582461 10.566447 40 H 5.880833 6.106261 7.444980 8.456432 8.301204 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732265 5.437749 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851140 8.754382 8.538565 5.212290 5.205248 37 H 9.142109 8.406958 9.278361 5.630289 6.814950 38 H 11.035550 9.153123 10.906487 7.019332 8.938879 39 H 9.428649 7.389052 9.489426 5.009778 8.078515 40 H 7.113411 6.462114 7.567508 2.739425 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642077 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246588 2.638701 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305352 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763602 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801058 10.081898 7.314871 5.415136 42 H 11.087599 12.242178 13.914308 11.557609 9.474966 43 H 9.723906 11.167453 13.133742 11.531384 9.223010 44 H 6.023366 7.103457 9.054749 8.290131 6.096464 45 H 4.826321 5.526146 7.338614 6.660491 4.587257 46 H 5.802897 6.868022 8.444694 6.372250 4.036936 47 H 5.371060 6.958155 8.858617 7.544358 5.157874 48 H 6.700405 8.105632 9.917239 8.081465 5.697088 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404352 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541501 4.411771 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509215285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2739 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000013 0.000000690 0.000000206 2 9 0.000000318 0.000001111 0.000000653 3 9 -0.000000356 0.000000432 -0.000000100 4 8 -0.000000141 -0.000000026 -0.000000124 5 7 0.000000613 -0.000000057 0.000000309 6 7 0.000000742 -0.000000605 0.000000255 7 7 0.000000995 -0.000000475 0.000000512 8 7 -0.000000327 0.000000163 -0.000000285 9 7 -0.000000438 -0.000002105 -0.000001150 10 6 0.000000933 -0.000000712 0.000000258 11 6 0.000000946 -0.000000110 0.000000549 12 6 0.000000404 0.000000133 0.000000444 13 6 -0.000000046 0.000000397 0.000000075 14 6 -0.000000220 0.000000656 0.000000215 15 6 -0.000000569 0.000000809 -0.000000066 16 6 0.000000017 0.000000389 0.000000085 17 6 -0.000000132 0.000000235 0.000000119 18 6 -0.000000115 -0.000000122 -0.000000148 19 6 -0.000000498 -0.000001699 -0.000001079 20 6 -0.000000196 -0.000000545 -0.000000320 21 6 -0.000000064 -0.000000698 -0.000000240 22 6 -0.000000004 -0.000001158 -0.000000570 23 6 -0.000000338 -0.000001340 -0.000000754 24 6 -0.000000469 -0.000001189 -0.000000675 25 6 -0.000000317 -0.000000816 -0.000000590 26 6 0.000000014 0.000000553 0.000000250 27 6 -0.000000250 0.000000423 0.000000098 28 6 -0.000000196 0.000000563 0.000000166 29 6 -0.000000092 0.000000984 0.000000331 30 6 0.000000094 0.000001148 0.000000544 31 6 0.000000241 0.000000887 0.000000548 32 1 0.000000961 -0.000001093 0.000000198 33 1 0.000000884 0.000000205 0.000000688 34 1 -0.000000127 -0.000000165 -0.000000149 35 1 -0.000000019 0.000000876 0.000000375 36 1 -0.000000011 0.000000189 0.000000133 37 1 0.000000065 -0.000000501 -0.000000168 38 1 -0.000000034 -0.000001227 -0.000000559 39 1 -0.000000646 -0.000001345 -0.000000967 40 1 -0.000000526 -0.000000613 -0.000000612 41 1 -0.000000279 0.000000103 -0.000000170 42 1 -0.000000094 0.000001127 0.000000389 43 1 0.000000231 0.000001433 0.000000736 44 1 0.000000675 0.000000469 0.000000600 45 1 0.000000516 0.000000036 0.000000352 46 1 -0.000000780 0.000000548 -0.000000285 47 1 -0.000000743 0.000001034 -0.000000078 48 1 -0.000000637 0.000001007 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 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= 1.96D-11 DEPred=-6.16D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.30530721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 D16 0.53801 0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 -0.00000 -0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00001 -0.00001 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86644 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10477 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87565 -0.00000 0.00000 -0.00002 -0.00002 2.87562 D74 -0.26697 -0.00000 0.00000 -0.00002 -0.00002 -0.26699 D75 -0.28150 -0.00000 0.00000 -0.00002 -0.00002 -0.28152 D76 2.85907 -0.00000 0.00000 -0.00002 -0.00002 2.85904 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.859176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358658 -0.035169 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111580 11.204817 5.090110 6 7 0 2.123533 10.932251 5.938795 7 7 0 2.689361 12.625418 4.551747 8 7 0 -0.489882 7.380822 6.490543 9 7 0 3.765740 4.211884 11.969805 10 6 0 3.042721 11.808925 5.576663 11 6 0 1.465891 12.211281 4.272134 12 6 0 -0.110288 10.434042 5.116552 13 6 0 -0.055152 9.193705 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119358 3.456405 16 6 0 -1.476254 7.894440 5.808790 17 6 0 -2.183980 7.277415 8.050793 18 6 0 -0.864777 7.031656 7.769282 19 6 0 2.980458 4.691919 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115444 6.359811 10.059218 22 6 0 0.815438 5.786082 10.908557 23 6 0 2.015122 5.281607 10.386987 24 6 0 2.268593 5.359658 9.011264 25 6 0 1.327908 5.932754 8.170681 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718924 0.666421 29 6 0 0.337351 10.504867 0.054685 30 6 0 -0.781143 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000719 11.864054 6.076399 33 1 0 0.809903 12.608176 3.509858 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070137 8.957619 37 1 0 -1.029320 6.766397 10.479669 38 1 0 0.623693 5.733497 11.974793 39 1 0 3.196898 4.968977 8.608377 40 1 0 1.518693 5.986824 7.104735 41 1 0 1.958580 8.674421 2.424222 42 1 0 0.461081 10.822336 -0.974528 43 1 0 -1.567675 11.481681 0.370861 44 1 0 -0.941769 11.084260 4.839885 45 1 0 -0.250791 10.109816 6.149148 46 1 0 -0.486047 6.498849 3.638394 47 1 0 -2.261363 6.517976 3.635951 48 1 0 -1.366062 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595183 2.844826 0.000000 6 N 5.932549 5.178542 6.183396 3.081119 1.348558 7 N 7.627043 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375937 9 N 9.342715 12.683197 13.134184 9.003076 10.162474 10 C 7.212730 5.836308 6.158336 4.061088 2.081102 11 C 6.590335 4.010531 5.247917 3.810312 1.344467 12 C 4.083888 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920375 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969156 9.163728 20 C 3.979620 7.630074 9.466299 4.743874 6.049295 21 C 4.695145 8.722172 10.823911 6.068066 7.047816 22 C 6.069151 9.946558 11.619012 6.954012 7.956426 23 C 6.759136 10.210597 11.197443 6.756147 7.997356 24 C 6.292585 9.301222 9.891623 5.598239 7.133023 25 C 4.977816 7.982360 8.955256 4.460306 6.109939 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000482 6.911409 6.799197 4.784354 3.123217 33 H 6.770904 3.402650 5.061327 4.301731 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242185 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844078 37 H 4.418991 8.735067 11.356048 6.572374 7.302765 38 H 6.765741 10.809863 12.668615 7.976304 8.807510 39 H 7.118183 9.739669 9.728025 5.785100 7.457375 40 H 4.922083 7.360948 7.943753 3.609405 5.608200 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146268 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177454 47 H 3.462108 4.386233 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177868 11.268262 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955403 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031005 8.037033 2.305437 7.755985 7.346720 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245465 10.393328 6.482125 1.162500 9.107806 20 C 5.632267 7.869117 2.461145 5.389698 6.856537 21 C 6.549665 8.800966 3.730699 4.829857 7.730469 22 C 7.272737 9.523505 4.875029 3.508365 8.346528 23 C 7.192214 9.404051 5.085669 2.591194 8.173192 24 C 6.365132 8.535550 4.248332 3.508817 7.347708 25 C 5.532567 7.729294 2.867773 4.830918 6.648225 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388661 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358960 9.661426 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901050 8.926663 3.349461 7.712912 8.201040 37 H 6.922020 9.126718 4.072056 5.633705 8.126997 38 H 8.106160 10.337658 5.833586 3.491101 9.148693 39 H 6.621134 8.679570 4.888206 3.492273 7.483311 40 H 5.116883 7.208269 2.520879 5.645223 6.209229 41 H 4.180577 4.546514 4.919688 10.691035 4.575845 42 H 7.111249 6.225437 8.275000 14.905523 7.110297 43 H 6.702893 6.075385 7.445078 14.691179 6.961552 44 H 3.259875 3.955161 4.079745 10.964759 4.116326 45 H 2.521520 4.186220 2.760638 9.208592 3.749924 46 H 5.635318 6.960768 2.985405 9.629139 6.663783 47 H 6.634472 7.915125 3.468623 10.540263 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782704 4.811486 3.912242 4.669200 18 C 6.670126 4.379779 4.263667 3.667412 4.342862 19 C 10.375947 8.958933 8.918265 8.913415 9.256374 20 C 7.387264 5.359610 5.275726 4.929671 5.473850 21 C 8.380374 6.405414 6.522578 6.142141 6.763100 22 C 9.260042 7.483837 7.588114 7.339693 7.878681 23 C 9.258157 7.670882 7.619603 7.537169 7.927582 24 C 8.369494 6.824751 6.587488 6.593315 6.867886 25 C 7.391726 5.626517 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625910 6.561956 6.816663 6.309084 7.040212 38 H 10.099601 8.346815 8.550948 8.270920 8.856914 39 H 8.616865 7.279921 6.927674 7.069044 7.210600 40 H 6.838880 5.136554 4.613828 4.607243 4.787279 41 H 4.020809 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748972 10.280308 6.755402 27 C 4.868145 7.229712 6.544269 10.511036 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948961 7.063354 8.907674 7.160206 33 H 5.721093 7.615801 7.214210 11.288839 8.079674 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745232 6.892266 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614417 9.866040 44 H 3.376299 5.132745 5.001089 9.872153 6.121537 45 H 2.554505 3.921220 3.532264 8.118616 4.475738 46 H 2.763839 4.791493 4.182291 8.565359 5.077938 47 H 2.689289 4.480353 4.393033 9.430383 5.579092 48 H 3.434350 5.703664 5.399135 10.233646 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029659 9.069744 9.021350 7.911985 6.702079 27 C 8.692665 9.599121 9.350886 8.127895 7.044135 28 C 10.075419 10.981994 10.709316 9.464472 8.405340 29 C 10.838690 11.844916 11.698454 10.508243 9.367753 30 C 10.322945 11.429219 11.445690 10.350150 9.120512 31 C 8.969663 10.099869 10.177891 9.134804 7.873272 32 H 7.943698 8.392706 8.114947 7.343082 6.834490 33 H 9.099036 10.063883 10.120576 9.215978 8.157993 34 H 5.100220 5.994684 5.839508 4.721680 3.527340 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272166 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243311 9.035111 8.655635 7.380575 6.398146 42 H 11.915959 12.911125 12.735727 11.524929 10.406452 43 H 11.054718 12.213194 12.312600 11.262889 10.000608 44 H 7.088347 8.245438 8.554783 7.776753 6.540920 45 H 5.419364 6.517936 6.812139 6.091224 4.901707 46 H 6.433014 7.420052 7.299386 6.144390 4.914521 47 H 6.774094 7.930521 8.086620 7.124338 5.812841 48 H 7.825883 8.928165 8.927558 7.815994 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149598 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335280 9.139545 10.509365 11.159042 10.518836 38 H 10.049168 10.624126 12.009221 12.842777 12.380972 39 H 8.133357 8.164128 9.446260 10.582472 10.566460 40 H 5.880850 6.106277 7.444994 8.456446 8.301218 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401824 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754371 8.538558 5.212287 5.205248 37 H 9.142095 8.406913 9.278329 5.630274 6.814945 38 H 11.035540 9.153091 10.906466 7.019321 8.938876 39 H 9.428663 7.389122 9.489468 5.009793 8.078519 40 H 7.113427 6.462179 7.567551 2.739450 5.624335 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675752 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512084 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305364 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801041 10.081883 7.314884 5.415153 42 H 11.087599 12.242163 13.914296 11.557620 9.474978 43 H 9.723906 11.167440 13.133733 11.531397 9.223024 44 H 6.023360 7.103433 9.054736 8.290161 6.096496 45 H 4.826313 5.526117 7.338599 6.660525 4.587296 46 H 5.802900 6.868025 8.444693 6.372230 4.036914 47 H 5.371068 6.958169 8.858625 7.544337 5.157849 48 H 6.700409 8.105635 9.917238 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404353 47 H 4.891468 6.869915 5.981671 4.903237 4.822850 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507822032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000009 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2411 2233. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000047 0.000000642 0.000000351 2 9 0.000000343 0.000001104 0.000000689 3 9 -0.000000412 0.000000427 -0.000000053 4 8 -0.000000117 -0.000000031 -0.000000069 5 7 0.000000722 -0.000000215 0.000000487 6 7 0.000000692 -0.000000554 0.000000254 7 7 0.000001007 -0.000000490 0.000000429 8 7 0.000000051 -0.000000129 0.000000100 9 7 -0.000000406 -0.000002128 -0.000001124 10 6 0.000000866 -0.000000775 0.000000295 11 6 0.000000815 -0.000000066 0.000000503 12 6 0.000000570 0.000000232 0.000000309 13 6 0.000000140 0.000000254 0.000000284 14 6 -0.000000102 0.000000618 0.000000093 15 6 -0.000000667 0.000000846 -0.000000063 16 6 -0.000000489 0.000000517 0.000000067 17 6 0.000000046 0.000000211 -0.000000038 18 6 -0.000000194 -0.000000071 -0.000000073 19 6 -0.000000396 -0.000001739 -0.000000986 20 6 -0.000000224 -0.000000476 -0.000000440 21 6 -0.000000082 -0.000000722 -0.000000415 22 6 -0.000000259 -0.000001053 -0.000000521 23 6 -0.000000250 -0.000001390 -0.000000740 24 6 -0.000000459 -0.000001146 -0.000000859 25 6 -0.000000483 -0.000000683 -0.000000561 26 6 -0.000000001 0.000000560 0.000000189 27 6 -0.000000098 0.000000359 -0.000000017 28 6 -0.000000242 0.000000657 0.000000020 29 6 -0.000000018 0.000000942 0.000000388 30 6 0.000000133 0.000001130 0.000000567 31 6 0.000000011 0.000001008 0.000000388 32 1 0.000000984 -0.000001123 0.000000193 33 1 0.000000903 0.000000244 0.000000689 34 1 -0.000000205 -0.000000084 -0.000000172 35 1 -0.000000011 0.000000994 0.000000357 36 1 -0.000000014 0.000000224 0.000000016 37 1 0.000000105 -0.000000568 -0.000000161 38 1 -0.000000036 -0.000001260 -0.000000517 39 1 -0.000000591 -0.000001337 -0.000000960 40 1 -0.000000477 -0.000000634 -0.000000560 41 1 -0.000000322 0.000000109 -0.000000127 42 1 -0.000000095 0.000001120 0.000000411 43 1 0.000000242 0.000001427 0.000000747 44 1 0.000000572 0.000000442 0.000000628 45 1 0.000000491 0.000000030 0.000000349 46 1 -0.000000710 0.000000549 -0.000000256 47 1 -0.000000741 0.000001026 -0.000000070 48 1 -0.000000637 0.000001004 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000040 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -1.09D-11 DEPred=-6.86D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.07851139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.640271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976949 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358653 -0.035176 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932240 5.938792 7 7 0 2.689374 12.625405 4.551744 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765745 4.211903 11.969811 10 6 0 3.042732 11.808910 5.576658 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366640 7.119362 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980461 4.691933 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359788 10.059215 22 6 0 0.815425 5.786064 10.908556 23 6 0 2.015123 5.281617 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327919 5.932782 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864034 6.076392 33 1 0 0.809913 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070128 8.957614 37 1 0 -1.029345 6.766351 10.479663 38 1 0 0.623671 5.733460 11.974789 39 1 0 3.196921 4.969031 8.608388 40 1 0 1.518714 5.986868 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486055 6.498851 3.638390 47 1 0 -2.261371 6.517981 3.635953 48 1 0 -1.366072 7.427759 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441708 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178542 6.183398 3.081118 1.348558 7 N 7.627051 5.317500 5.639355 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683193 13.134189 9.003075 10.162461 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338466 19 C 8.183046 11.567435 12.235307 7.969155 9.163716 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823920 6.068074 7.047829 22 C 6.069150 9.946561 11.619021 6.954019 7.956434 23 C 6.759137 10.210594 11.197447 6.756147 7.997347 24 C 6.292587 9.301213 9.891621 5.598230 7.132996 25 C 4.977818 7.982351 8.955252 4.460296 6.109913 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799197 4.784351 3.123217 33 H 6.770911 3.402650 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735078 11.356062 6.572389 7.302794 38 H 6.765739 10.809869 12.668628 7.976315 8.807527 39 H 7.118185 9.739656 9.728017 5.785084 7.457335 40 H 4.922086 7.360934 7.943742 3.609383 5.608157 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146275 2.310779 6.150719 3.359431 2.072050 45 H 3.494617 3.840855 6.765599 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940319 5.954645 48 H 4.608885 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177851 11.268244 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955385 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245450 10.393312 6.482126 1.162500 9.107789 20 C 5.632263 7.869112 2.461145 5.389698 6.856533 21 C 6.549681 8.800982 3.730700 4.829858 7.730486 22 C 7.272747 9.523515 4.875030 3.508366 8.346538 23 C 7.192202 9.404039 5.085669 2.591194 8.173178 24 C 6.365099 8.535517 4.248331 3.508817 7.347672 25 C 5.532535 7.729263 2.867771 4.830918 6.648191 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177135 11.499834 4.768887 28 C 5.472384 5.046934 6.526385 12.812882 5.613630 29 C 6.164078 5.500204 7.201683 13.904157 6.285843 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358955 9.661404 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255716 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138146 36 H 6.901058 8.926670 3.349461 7.712915 8.201048 37 H 6.922054 9.126752 4.072059 5.633705 8.127033 38 H 8.106181 10.337680 5.833588 3.491102 9.148717 39 H 6.621084 8.679518 4.888204 3.492273 7.483255 40 H 5.116831 7.208219 2.520876 5.645222 6.209174 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186220 2.760633 9.208581 3.749924 46 H 5.635316 6.960764 2.985410 9.629149 6.663779 47 H 6.634471 7.915123 3.468625 10.540271 7.739107 48 H 6.076571 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918262 8.913416 9.256381 20 C 7.387260 5.359607 5.275726 4.929671 5.473853 21 C 8.380388 6.405424 6.522585 6.142143 6.763099 22 C 9.260051 7.483843 7.588119 7.339695 7.878683 23 C 9.258147 7.670875 7.619601 7.537170 7.927588 24 C 8.369466 6.824732 6.587478 6.593315 6.867896 25 C 7.391699 5.626497 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725352 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125516 5.740504 5.870768 4.948528 5.668802 37 H 8.625941 6.561978 6.816677 6.309088 7.040209 38 H 10.099620 8.346827 8.550957 8.270923 8.856914 39 H 8.616822 7.279892 6.927659 7.069042 7.210613 40 H 6.838837 5.136522 4.613809 4.607241 4.787294 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063354 8.907655 7.160201 33 H 5.721094 7.615806 7.214210 11.288828 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132749 5.001088 9.872144 6.121533 45 H 2.554505 3.921225 3.532263 8.118606 4.475733 46 H 2.763839 4.791491 4.182293 8.565369 5.077943 47 H 2.689288 4.480347 4.393032 9.430390 5.579093 48 H 3.434350 5.703661 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021349 7.911978 6.702071 27 C 8.692674 9.599129 9.350888 8.127889 7.044129 28 C 10.075427 10.982002 10.709318 9.464467 8.405335 29 C 10.838697 11.844922 11.698455 10.508238 9.367747 30 C 10.322951 11.429224 11.445689 10.350143 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873264 32 H 7.943716 8.392717 8.114932 7.343042 6.834453 33 H 9.099048 10.063891 10.120567 9.215954 8.157970 34 H 5.100227 5.994690 5.839508 4.721672 3.527330 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928260 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035119 8.655638 7.380570 6.398140 42 H 11.915966 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262882 10.000601 44 H 7.088355 8.245442 8.554776 7.776734 6.540902 45 H 5.419374 6.517942 6.812131 6.091202 4.901684 46 H 6.433015 7.420056 7.299395 6.144404 4.914534 47 H 6.774088 7.930519 8.086625 7.124351 5.812854 48 H 7.825884 8.928167 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997051 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335294 9.139560 10.509379 11.159056 10.518849 38 H 10.049178 10.624137 12.009233 12.842787 12.380981 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880835 6.106263 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851140 8.754380 8.538563 5.212289 5.205248 37 H 9.142107 8.406952 9.278357 5.630287 6.814949 38 H 11.035548 9.153118 10.906483 7.019331 8.938878 39 H 9.428650 7.389059 9.489430 5.009779 8.078516 40 H 7.113413 6.462120 7.567513 2.739428 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801056 10.081896 7.314872 5.415138 42 H 11.087599 12.242176 13.914307 11.557610 9.474967 43 H 9.723906 11.167452 13.133741 11.531386 9.223012 44 H 6.023364 7.103454 9.054746 8.290134 6.096467 45 H 4.826320 5.526142 7.338611 6.660494 4.587261 46 H 5.802898 6.868022 8.444694 6.372248 4.036933 47 H 5.371061 6.958156 8.858618 7.544356 5.157871 48 H 6.700405 8.105633 9.917239 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509434487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3547. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2630 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2280 255. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000017 0.000000695 0.000000203 2 9 0.000000325 0.000001109 0.000000650 3 9 -0.000000356 0.000000432 -0.000000102 4 8 -0.000000149 -0.000000026 -0.000000118 5 7 0.000000630 -0.000000061 0.000000319 6 7 0.000000729 -0.000000596 0.000000235 7 7 0.000001004 -0.000000470 0.000000514 8 7 -0.000000359 0.000000163 -0.000000268 9 7 -0.000000498 -0.000002066 -0.000001204 10 6 0.000000938 -0.000000722 0.000000271 11 6 0.000000926 -0.000000119 0.000000549 12 6 0.000000408 0.000000138 0.000000453 13 6 -0.000000044 0.000000398 0.000000067 14 6 -0.000000223 0.000000667 0.000000207 15 6 -0.000000563 0.000000807 -0.000000066 16 6 0.000000072 0.000000377 0.000000091 17 6 -0.000000116 0.000000224 0.000000130 18 6 -0.000000098 -0.000000116 -0.000000173 19 6 -0.000000241 -0.000001860 -0.000000847 20 6 -0.000000195 -0.000000551 -0.000000297 21 6 -0.000000073 -0.000000684 -0.000000308 22 6 -0.000000143 -0.000001101 -0.000000526 23 6 -0.000000433 -0.000001281 -0.000000837 24 6 -0.000000453 -0.000001170 -0.000000834 25 6 -0.000000372 -0.000000791 -0.000000591 26 6 0.000000011 0.000000557 0.000000248 27 6 -0.000000256 0.000000425 0.000000101 28 6 -0.000000190 0.000000557 0.000000174 29 6 -0.000000096 0.000000990 0.000000329 30 6 0.000000094 0.000001147 0.000000545 31 6 0.000000243 0.000000880 0.000000557 32 1 0.000000962 -0.000001091 0.000000196 33 1 0.000000883 0.000000205 0.000000685 34 1 -0.000000125 -0.000000164 -0.000000156 35 1 -0.000000022 0.000000873 0.000000375 36 1 -0.000000008 0.000000190 0.000000132 37 1 0.000000078 -0.000000508 -0.000000162 38 1 -0.000000016 -0.000001241 -0.000000527 39 1 -0.000000615 -0.000001361 -0.000000953 40 1 -0.000000520 -0.000000616 -0.000000598 41 1 -0.000000280 0.000000104 -0.000000172 42 1 -0.000000093 0.000001127 0.000000385 43 1 0.000000230 0.000001434 0.000000736 44 1 0.000000673 0.000000468 0.000000595 45 1 0.000000518 0.000000039 0.000000350 46 1 -0.000000782 0.000000549 -0.000000285 47 1 -0.000000746 0.000001034 -0.000000076 48 1 -0.000000637 0.000001009 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000035 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.46D-11 DEPred=-5.64D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.05289923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 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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=-6.215249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993772 10.815507 2.800089 3 9 0 2.388016 9.358658 -0.035169 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111580 11.204816 5.090110 6 7 0 2.123533 10.932250 5.938795 7 7 0 2.689361 12.625418 4.551748 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765741 4.211885 11.969805 10 6 0 3.042720 11.808925 5.576663 11 6 0 1.465890 12.211281 4.272134 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119358 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183979 7.277416 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980458 4.691919 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359813 10.059218 22 6 0 0.815439 5.786084 10.908557 23 6 0 2.015122 5.281607 10.386987 24 6 0 2.268592 5.359656 9.011264 25 6 0 1.327907 5.932752 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504867 0.054686 30 6 0 -0.781143 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864054 6.076400 33 1 0 0.809903 12.608176 3.509859 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070137 8.957618 37 1 0 -1.029318 6.766400 10.479669 38 1 0 0.623695 5.733501 11.974793 39 1 0 3.196896 4.968974 8.608376 40 1 0 1.518691 5.986820 7.104734 41 1 0 1.958580 8.674421 2.424222 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567675 11.481681 0.370861 44 1 0 -0.941770 11.084259 4.839885 45 1 0 -0.250791 10.109816 6.149148 46 1 0 -0.486047 6.498848 3.638394 47 1 0 -2.261363 6.517975 3.635951 48 1 0 -1.366062 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595183 2.844826 0.000000 6 N 5.932549 5.178542 6.183396 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375937 9 N 9.342716 12.683197 13.134185 9.003076 10.162474 10 C 7.212729 5.836308 6.158336 4.061088 2.081102 11 C 6.590334 4.010532 5.247917 3.810312 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969156 9.163728 20 C 3.979620 7.630073 9.466299 4.743874 6.049295 21 C 4.695145 8.722171 10.823911 6.068065 7.047814 22 C 6.069151 9.946557 11.619012 6.954012 7.956424 23 C 6.759136 10.210597 11.197443 6.756147 7.997356 24 C 6.292585 9.301222 9.891624 5.598240 7.133023 25 C 4.977816 7.982361 8.955257 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000482 6.911409 6.799197 4.784354 3.123217 33 H 6.770904 3.402650 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242185 35 H 2.843761 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735066 11.356046 6.572372 7.302761 38 H 6.765741 10.809862 12.668614 7.976303 8.807508 39 H 7.118183 9.739670 9.728026 5.785101 7.457377 40 H 4.922083 7.360949 7.943754 3.609407 5.608202 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471180 2.622918 5.177454 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177867 11.268261 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955403 0.000000 11 C 2.201402 1.321580 5.663896 11.337274 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293312 4.409502 2.965170 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346719 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245464 10.393327 6.482126 1.162500 9.107805 20 C 5.632266 7.869116 2.461145 5.389698 6.856537 21 C 6.549663 8.800964 3.730699 4.829858 7.730466 22 C 7.272735 9.523502 4.875029 3.508366 8.346525 23 C 7.192213 9.404051 5.085669 2.591194 8.173191 24 C 6.365133 8.535551 4.248332 3.508818 7.347709 25 C 5.532568 7.729295 2.867773 4.830918 6.648226 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358960 9.661425 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712913 8.201039 37 H 6.922016 9.126714 4.072055 5.633706 8.126993 38 H 8.106157 10.337654 5.833586 3.491102 9.148690 39 H 6.621136 8.679572 4.888206 3.492273 7.483314 40 H 5.116886 7.208272 2.520880 5.645223 6.209232 41 H 4.180577 4.546513 4.919688 10.691035 4.575845 42 H 7.111249 6.225437 8.275000 14.905523 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955162 4.079745 10.964759 4.116326 45 H 2.521520 4.186220 2.760638 9.208592 3.749924 46 H 5.635318 6.960768 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468622 10.540263 7.739109 48 H 6.076571 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375946 8.958933 8.918265 8.913415 9.256374 20 C 7.387264 5.359610 5.275726 4.929671 5.473850 21 C 8.380372 6.405413 6.522577 6.142141 6.763100 22 C 9.260040 7.483836 7.588113 7.339693 7.878682 23 C 9.258156 7.670882 7.619603 7.537169 7.927582 24 C 8.369495 6.824752 6.587488 6.593315 6.867886 25 C 7.391727 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469286 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870765 4.948529 5.668806 37 H 8.625907 6.561953 6.816661 6.309084 7.040213 38 H 10.099598 8.346813 8.550947 8.270920 8.856915 39 H 8.616867 7.279922 6.927675 7.069044 7.210599 40 H 6.838883 5.136556 4.613830 4.607244 4.787278 41 H 4.020808 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214851 7.958866 12.718920 9.087940 31 C 4.528002 6.853191 6.606902 11.479463 7.760304 32 H 6.769541 7.948960 7.063354 8.907674 7.160205 33 H 5.721093 7.615801 7.214210 11.288839 8.079674 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407323 40 H 3.779971 4.033662 2.685930 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050832 9.621921 13.914190 10.608676 43 H 6.515191 8.777074 8.662183 13.614417 9.866040 44 H 3.376299 5.132745 5.001089 9.872153 6.121536 45 H 2.554505 3.921219 3.532263 8.118616 4.475737 46 H 2.763839 4.791493 4.182291 8.565359 5.077938 47 H 2.689289 4.480353 4.393033 9.430383 5.579092 48 H 3.434350 5.703664 5.399135 10.233646 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029658 9.069743 9.021350 7.911986 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044135 28 C 10.075418 10.981993 10.709316 9.464472 8.405340 29 C 10.838689 11.844915 11.698454 10.508243 9.367754 30 C 10.322944 11.429218 11.445690 10.350150 9.120513 31 C 8.969662 10.099869 10.177891 9.134804 7.873272 32 H 7.943695 8.392703 8.114946 7.343083 6.834491 33 H 9.099034 10.063881 10.120576 9.215979 8.157994 34 H 5.100219 5.994684 5.839508 4.721681 3.527340 35 H 6.800811 8.069976 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380576 6.398147 42 H 11.915958 12.911124 12.735727 11.524930 10.406452 43 H 11.054717 12.213193 12.312600 11.262890 10.000609 44 H 7.088346 8.245436 8.554783 7.776754 6.540921 45 H 5.419362 6.517935 6.812139 6.091225 4.901708 46 H 6.433014 7.420052 7.299386 6.144390 4.914521 47 H 6.774094 7.930522 8.086620 7.124337 5.812840 48 H 7.825883 8.928165 8.927558 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305980 9.593717 10.024598 9.210831 37 H 8.335279 9.139544 10.509364 11.159041 10.518835 38 H 10.049167 10.624125 12.009221 12.842776 12.380971 39 H 8.133358 8.164129 9.446261 10.582473 10.566461 40 H 5.880851 6.106278 7.444995 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754370 8.538557 5.212287 5.205248 37 H 9.142093 8.406908 9.278326 5.630272 6.814944 38 H 11.035539 9.153087 10.906464 7.019321 8.938876 39 H 9.428664 7.389125 9.489469 5.009794 8.078519 40 H 7.113428 6.462182 7.567553 2.739452 5.624336 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512084 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081882 7.314885 5.415155 42 H 11.087599 12.242162 13.914295 11.557621 9.474979 43 H 9.723906 11.167439 13.133732 11.531398 9.223025 44 H 6.023360 7.103431 9.054734 8.290162 6.096498 45 H 4.826313 5.526114 7.338597 6.660526 4.587298 46 H 5.802900 6.868025 8.444693 6.372230 4.036913 47 H 5.371069 6.958170 8.858626 7.544336 5.157847 48 H 6.700410 8.105635 9.917238 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507941859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1840. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000039 0.000000646 0.000000340 2 9 0.000000331 0.000001107 0.000000694 3 9 -0.000000413 0.000000428 -0.000000053 4 8 -0.000000120 -0.000000029 -0.000000073 5 7 0.000000719 -0.000000210 0.000000474 6 7 0.000000699 -0.000000557 0.000000257 7 7 0.000000999 -0.000000493 0.000000431 8 7 0.000000024 -0.000000113 0.000000076 9 7 -0.000000396 -0.000002133 -0.000001115 10 6 0.000000870 -0.000000773 0.000000296 11 6 0.000000825 -0.000000058 0.000000504 12 6 0.000000557 0.000000224 0.000000316 13 6 0.000000131 0.000000260 0.000000271 14 6 -0.000000107 0.000000622 0.000000100 15 6 -0.000000660 0.000000843 -0.000000063 16 6 -0.000000449 0.000000511 0.000000065 17 6 0.000000030 0.000000212 -0.000000026 18 6 -0.000000188 -0.000000069 -0.000000083 19 6 -0.000000484 -0.000001688 -0.000001065 20 6 -0.000000218 -0.000000483 -0.000000428 21 6 -0.000000063 -0.000000732 -0.000000393 22 6 -0.000000182 -0.000001089 -0.000000541 23 6 -0.000000258 -0.000001384 -0.000000739 24 6 -0.000000463 -0.000001155 -0.000000779 25 6 -0.000000461 -0.000000699 -0.000000546 26 6 -0.000000002 0.000000562 0.000000196 27 6 -0.000000108 0.000000365 -0.000000014 28 6 -0.000000240 0.000000654 0.000000024 29 6 -0.000000021 0.000000942 0.000000388 30 6 0.000000134 0.000001132 0.000000560 31 6 0.000000038 0.000000995 0.000000394 32 1 0.000000983 -0.000001122 0.000000192 33 1 0.000000903 0.000000239 0.000000690 34 1 -0.000000202 -0.000000088 -0.000000169 35 1 -0.000000013 0.000000988 0.000000358 36 1 -0.000000015 0.000000221 0.000000025 37 1 0.000000094 -0.000000562 -0.000000158 38 1 -0.000000036 -0.000001259 -0.000000534 39 1 -0.000000604 -0.000001331 -0.000000957 40 1 -0.000000478 -0.000000630 -0.000000571 41 1 -0.000000319 0.000000107 -0.000000130 42 1 -0.000000095 0.000001119 0.000000412 43 1 0.000000241 0.000001427 0.000000748 44 1 0.000000576 0.000000444 0.000000624 45 1 0.000000492 0.000000031 0.000000350 46 1 -0.000000715 0.000000549 -0.000000258 47 1 -0.000000742 0.000001027 -0.000000069 48 1 -0.000000637 0.000001005 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000036 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= 5.23D-11 DEPred=-6.22D-12 R=-8.41D+00 Trust test=-8.41D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.86697965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.396583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938793 7 7 0 2.689373 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042731 11.808911 5.576659 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359790 10.059215 22 6 0 0.815426 5.786065 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359687 9.011271 25 6 0 1.327918 5.932780 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864035 6.076393 33 1 0 0.809913 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029343 6.766355 10.479663 38 1 0 0.623672 5.733464 11.974789 39 1 0 3.196919 4.969026 8.608387 40 1 0 1.518713 5.986864 7.104742 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486054 6.498850 3.638390 47 1 0 -2.261370 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627050 5.317500 5.639355 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683193 13.134188 9.003075 10.162461 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567435 12.235307 7.969155 9.163717 20 C 3.979620 7.630072 9.466301 4.743875 6.049292 21 C 4.695144 8.722176 10.823920 6.068074 7.047827 22 C 6.069150 9.946560 11.619021 6.954019 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997347 24 C 6.292586 9.301214 9.891621 5.598231 7.132998 25 C 4.977818 7.982352 8.955253 4.460297 6.109915 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572388 7.302791 38 H 6.765739 10.809868 12.668627 7.976314 8.807526 39 H 7.118185 9.739657 9.728018 5.785086 7.457338 40 H 4.922086 7.360935 7.943743 3.609385 5.608160 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177852 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245451 10.393313 6.482126 1.162500 9.107790 20 C 5.632263 7.869112 2.461145 5.389698 6.856533 21 C 6.549679 8.800980 3.730700 4.829858 7.730484 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365101 8.535519 4.248331 3.508818 7.347674 25 C 5.532538 7.729265 2.867771 4.830918 6.648194 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177135 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500204 7.201683 13.904157 6.285843 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358955 9.661405 1.081913 33 H 3.230183 2.148998 6.156226 12.280272 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901057 8.926669 3.349461 7.712915 8.201047 37 H 6.922051 9.126749 4.072059 5.633705 8.127030 38 H 8.106179 10.337678 5.833588 3.491102 9.148715 39 H 6.621088 8.679522 4.888204 3.492273 7.483260 40 H 5.116835 7.208223 2.520877 5.645223 6.209179 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079742 10.964749 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629149 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076571 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811487 3.912241 4.669198 18 C 6.670125 4.379779 4.263667 3.667413 4.342863 19 C 10.375934 8.958925 8.918262 8.913416 9.256380 20 C 7.387260 5.359607 5.275726 4.929671 5.473853 21 C 8.380386 6.405423 6.522585 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878683 23 C 9.258147 7.670875 7.619601 7.537170 7.927588 24 C 8.369468 6.824733 6.587479 6.593315 6.867895 25 C 7.391701 5.626499 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668803 37 H 8.625938 6.561976 6.816676 6.309088 7.040209 38 H 10.099618 8.346826 8.550956 8.270922 8.856914 39 H 8.616825 7.279894 6.927660 7.069042 7.210612 40 H 6.838840 5.136525 4.613811 4.607241 4.787293 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948966 7.063354 8.907656 7.160201 33 H 5.721094 7.615805 7.214210 11.288828 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872144 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475733 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430390 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069750 9.021349 7.911979 6.702072 27 C 8.692673 9.599128 9.350888 8.127890 7.044129 28 C 10.075426 10.982001 10.709318 9.464468 8.405335 29 C 10.838696 11.844922 11.698455 10.508238 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873265 32 H 7.943714 8.392716 8.114933 7.343045 6.834456 33 H 9.099047 10.063890 10.120568 9.215956 8.157971 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655638 7.380571 6.398141 42 H 11.915965 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554776 7.776736 6.540903 45 H 5.419373 6.517941 6.812131 6.091204 4.901686 46 H 6.433015 7.420055 7.299394 6.144403 4.914533 47 H 6.774088 7.930519 8.086625 7.124350 5.812852 48 H 7.825884 8.928167 8.927565 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509378 11.159054 10.518848 38 H 10.049177 10.624136 12.009232 12.842787 12.380980 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851140 8.754379 8.538562 5.212289 5.205248 37 H 9.142106 8.406948 9.278354 5.630286 6.814949 38 H 11.035548 9.153115 10.906482 7.019330 8.938878 39 H 9.428652 7.389064 9.489433 5.009781 8.078516 40 H 7.113414 6.462125 7.567516 2.739430 5.624333 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314874 5.415140 42 H 11.087599 12.242175 13.914306 11.557611 9.474968 43 H 9.723906 11.167451 13.133740 11.531387 9.223013 44 H 6.023363 7.103452 9.054745 8.290136 6.096469 45 H 4.826319 5.526140 7.338610 6.660496 4.587264 46 H 5.802898 6.868023 8.444694 6.372246 4.036932 47 H 5.371062 6.958157 8.858619 7.544354 5.157869 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509454140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000009 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3165 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000693 0.000000203 2 9 0.000000324 0.000001110 0.000000650 3 9 -0.000000356 0.000000432 -0.000000102 4 8 -0.000000149 -0.000000025 -0.000000119 5 7 0.000000638 -0.000000067 0.000000321 6 7 0.000000722 -0.000000591 0.000000227 7 7 0.000001010 -0.000000464 0.000000510 8 7 -0.000000359 0.000000171 -0.000000292 9 7 -0.000000448 -0.000002095 -0.000001158 10 6 0.000000936 -0.000000731 0.000000277 11 6 0.000000918 -0.000000125 0.000000556 12 6 0.000000410 0.000000141 0.000000454 13 6 -0.000000044 0.000000401 0.000000066 14 6 -0.000000224 0.000000668 0.000000211 15 6 -0.000000561 0.000000806 -0.000000065 16 6 0.000000081 0.000000372 0.000000096 17 6 -0.000000135 0.000000229 0.000000129 18 6 -0.000000114 -0.000000111 -0.000000174 19 6 -0.000000481 -0.000001715 -0.000001064 20 6 -0.000000193 -0.000000551 -0.000000299 21 6 -0.000000071 -0.000000694 -0.000000248 22 6 -0.000000000 -0.000001165 -0.000000572 23 6 -0.000000343 -0.000001334 -0.000000755 24 6 -0.000000468 -0.000001185 -0.000000677 25 6 -0.000000316 -0.000000818 -0.000000596 26 6 0.000000010 0.000000557 0.000000250 27 6 -0.000000256 0.000000424 0.000000102 28 6 -0.000000187 0.000000553 0.000000178 29 6 -0.000000098 0.000000992 0.000000326 30 6 0.000000092 0.000001149 0.000000544 31 6 0.000000245 0.000000878 0.000000559 32 1 0.000000965 -0.000001091 0.000000195 33 1 0.000000882 0.000000206 0.000000681 34 1 -0.000000124 -0.000000165 -0.000000155 35 1 -0.000000024 0.000000872 0.000000374 36 1 -0.000000005 0.000000188 0.000000135 37 1 0.000000064 -0.000000500 -0.000000169 38 1 -0.000000033 -0.000001230 -0.000000555 39 1 -0.000000643 -0.000001343 -0.000000964 40 1 -0.000000529 -0.000000608 -0.000000612 41 1 -0.000000279 0.000000104 -0.000000173 42 1 -0.000000093 0.000001126 0.000000385 43 1 0.000000230 0.000001434 0.000000737 44 1 0.000000673 0.000000468 0.000000592 45 1 0.000000519 0.000000040 0.000000349 46 1 -0.000000783 0.000000549 -0.000000286 47 1 -0.000000747 0.000001034 -0.000000075 48 1 -0.000000637 0.000001009 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000036 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -7.69D-11 DEPred=-5.40D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.90382253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 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0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.434917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111579 11.204816 5.090110 6 7 0 2.123533 10.932250 5.938795 7 7 0 2.689361 12.625418 4.551748 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765741 4.211885 11.969805 10 6 0 3.042720 11.808924 5.576664 11 6 0 1.465890 12.211281 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119358 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183979 7.277416 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980458 4.691919 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359813 10.059218 22 6 0 0.815439 5.786085 10.908557 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268592 5.359656 9.011264 25 6 0 1.327907 5.932752 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781142 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864053 6.076400 33 1 0 0.809903 12.608176 3.509859 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070137 8.957618 37 1 0 -1.029318 6.766401 10.479669 38 1 0 0.623695 5.733501 11.974793 39 1 0 3.196896 4.968973 8.608376 40 1 0 1.518691 5.986820 7.104734 41 1 0 1.958580 8.674421 2.424222 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567675 11.481681 0.370861 44 1 0 -0.941770 11.084259 4.839886 45 1 0 -0.250792 10.109816 6.149148 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261362 6.517975 3.635951 48 1 0 -1.366062 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441699 3.878010 5.595183 2.844826 0.000000 6 N 5.932548 5.178542 6.183396 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375937 9 N 9.342715 12.683197 13.134184 9.003075 10.162473 10 C 7.212729 5.836308 6.158336 4.061088 2.081102 11 C 6.590334 4.010531 5.247917 3.810312 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969155 9.163727 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722171 10.823910 6.068065 7.047813 22 C 6.069151 9.946557 11.619011 6.954011 7.956424 23 C 6.759136 10.210596 11.197443 6.756147 7.997355 24 C 6.292585 9.301222 9.891624 5.598240 7.133023 25 C 4.977816 7.982361 8.955257 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000481 6.911409 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735066 11.356046 6.572372 7.302761 38 H 6.765741 10.809861 12.668614 7.976303 8.807507 39 H 7.118183 9.739670 9.728026 5.785101 7.457377 40 H 4.922083 7.360949 7.943755 3.609407 5.608202 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494607 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471180 2.622918 5.177453 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177866 11.268260 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955402 0.000000 11 C 2.201402 1.321580 5.663895 11.337273 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245463 10.393326 6.482125 1.162500 9.107804 20 C 5.632266 7.869116 2.461145 5.389698 6.856536 21 C 6.549662 8.800963 3.730699 4.829857 7.730466 22 C 7.272734 9.523501 4.875029 3.508366 8.346524 23 C 7.192213 9.404050 5.085669 2.591194 8.173190 24 C 6.365132 8.535550 4.248332 3.508817 7.347708 25 C 5.532568 7.729295 2.867773 4.830918 6.648226 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358960 9.661424 1.081913 33 H 3.230183 2.148998 6.156228 12.280283 3.145784 34 H 3.255721 5.040980 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712912 8.201038 37 H 6.922016 9.126713 4.072056 5.633705 8.126992 38 H 8.106156 10.337654 5.833586 3.491101 9.148689 39 H 6.621136 8.679572 4.888206 3.492273 7.483314 40 H 5.116886 7.208272 2.520880 5.645223 6.209232 41 H 4.180578 4.546513 4.919688 10.691035 4.575845 42 H 7.111249 6.225436 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635318 6.960767 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468622 10.540263 7.739109 48 H 6.076571 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375945 8.958932 8.918264 8.913415 9.256374 20 C 7.387263 5.359610 5.275726 4.929671 5.473850 21 C 8.380371 6.405412 6.522577 6.142141 6.763100 22 C 9.260040 7.483835 7.588113 7.339693 7.878682 23 C 9.258156 7.670881 7.619603 7.537169 7.927582 24 C 8.369494 6.824751 6.587488 6.593316 6.867886 25 C 7.391726 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625907 6.561953 6.816661 6.309084 7.040213 38 H 10.099597 8.346812 8.550947 8.270919 8.856915 39 H 8.616866 7.279922 6.927675 7.069044 7.210599 40 H 6.838883 5.136557 4.613830 4.607244 4.787278 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087940 31 C 4.528001 6.853191 6.606902 11.479462 7.760304 32 H 6.769540 7.948959 7.063353 8.907673 7.160204 33 H 5.721093 7.615800 7.214209 11.288838 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872153 6.121536 45 H 2.554505 3.921218 3.532263 8.118615 4.475737 46 H 2.763839 4.791493 4.182291 8.565359 5.077939 47 H 2.689289 4.480353 4.393034 9.430383 5.579092 48 H 3.434350 5.703664 5.399135 10.233646 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029658 9.069743 9.021349 7.911986 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044136 28 C 10.075418 10.981993 10.709316 9.464472 8.405340 29 C 10.838689 11.844915 11.698453 10.508244 9.367754 30 C 10.322944 11.429218 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943694 8.392702 8.114946 7.343083 6.834491 33 H 9.099033 10.063881 10.120575 9.215979 8.157994 34 H 5.100219 5.994684 5.839508 4.721681 3.527340 35 H 6.800811 8.069976 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380576 6.398147 42 H 11.915958 12.911124 12.735727 11.524930 10.406453 43 H 11.054717 12.213193 12.312600 11.262890 10.000609 44 H 7.088345 8.245436 8.554783 7.776754 6.540921 45 H 5.419362 6.517934 6.812139 6.091224 4.901708 46 H 6.433014 7.420053 7.299386 6.144390 4.914521 47 H 6.774094 7.930522 8.086620 7.124337 5.812840 48 H 7.825884 8.928165 8.927558 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335279 9.139544 10.509363 11.159041 10.518835 38 H 10.049167 10.624125 12.009220 12.842776 12.380971 39 H 8.133358 8.164130 9.446261 10.582473 10.566461 40 H 5.880852 6.106278 7.444996 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538556 5.212287 5.205248 37 H 9.142093 8.406908 9.278326 5.630272 6.814944 38 H 11.035539 9.153086 10.906463 7.019320 8.938876 39 H 9.428664 7.389124 9.489469 5.009794 8.078519 40 H 7.113428 6.462182 7.567553 2.739452 5.624336 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958001 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512085 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081882 7.314885 5.415155 42 H 11.087598 12.242162 13.914295 11.557621 9.474979 43 H 9.723906 11.167439 13.133732 11.531398 9.223025 44 H 6.023359 7.103430 9.054733 8.290162 6.096498 45 H 4.826312 5.526114 7.338596 6.660526 4.587298 46 H 5.802900 6.868026 8.444693 6.372230 4.036913 47 H 5.371069 6.958170 8.858626 7.544336 5.157847 48 H 6.700410 8.105635 9.917238 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508309654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2517 512. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000024 0.000000648 0.000000338 2 9 0.000000329 0.000001108 0.000000692 3 9 -0.000000414 0.000000429 -0.000000054 4 8 -0.000000119 -0.000000029 -0.000000077 5 7 0.000000722 -0.000000211 0.000000471 6 7 0.000000698 -0.000000555 0.000000253 7 7 0.000001005 -0.000000489 0.000000435 8 7 0.000000005 -0.000000105 0.000000073 9 7 -0.000000414 -0.000002121 -0.000001131 10 6 0.000000868 -0.000000777 0.000000295 11 6 0.000000825 -0.000000061 0.000000508 12 6 0.000000553 0.000000220 0.000000324 13 6 0.000000127 0.000000266 0.000000268 14 6 -0.000000111 0.000000625 0.000000101 15 6 -0.000000654 0.000000840 -0.000000063 16 6 -0.000000411 0.000000503 0.000000074 17 6 0.000000036 0.000000210 -0.000000023 18 6 -0.000000189 -0.000000072 -0.000000083 19 6 -0.000000387 -0.000001749 -0.000000977 20 6 -0.000000223 -0.000000484 -0.000000421 21 6 -0.000000080 -0.000000719 -0.000000405 22 6 -0.000000243 -0.000001063 -0.000000528 23 6 -0.000000269 -0.000001378 -0.000000745 24 6 -0.000000460 -0.000001145 -0.000000853 25 6 -0.000000470 -0.000000697 -0.000000563 26 6 -0.000000004 0.000000561 0.000000205 27 6 -0.000000103 0.000000363 -0.000000018 28 6 -0.000000240 0.000000652 0.000000029 29 6 -0.000000027 0.000000944 0.000000388 30 6 0.000000139 0.000001131 0.000000552 31 6 0.000000038 0.000000999 0.000000395 32 1 0.000000982 -0.000001120 0.000000191 33 1 0.000000900 0.000000239 0.000000685 34 1 -0.000000202 -0.000000090 -0.000000168 35 1 -0.000000017 0.000000985 0.000000357 36 1 -0.000000008 0.000000220 0.000000024 37 1 0.000000100 -0.000000564 -0.000000162 38 1 -0.000000036 -0.000001261 -0.000000521 39 1 -0.000000592 -0.000001335 -0.000000959 40 1 -0.000000481 -0.000000627 -0.000000565 41 1 -0.000000317 0.000000107 -0.000000131 42 1 -0.000000095 0.000001118 0.000000413 43 1 0.000000241 0.000001426 0.000000749 44 1 0.000000578 0.000000446 0.000000619 45 1 0.000000493 0.000000030 0.000000351 46 1 -0.000000717 0.000000550 -0.000000258 47 1 -0.000000744 0.000001028 -0.000000069 48 1 -0.000000637 0.000001006 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000036 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 4.32D-11 DEPred=-5.43D-12 R=-7.95D+00 Trust test=-7.95D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.83796518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.268998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204811 5.090110 6 7 0 2.123540 10.932241 5.938793 7 7 0 2.689373 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042730 11.808911 5.576659 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359790 10.059215 22 6 0 0.815427 5.786066 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359687 9.011270 25 6 0 1.327918 5.932779 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864036 6.076393 33 1 0 0.809913 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029342 6.766355 10.479663 38 1 0 0.623673 5.733464 11.974789 39 1 0 3.196919 4.969025 8.608386 40 1 0 1.518712 5.986864 7.104742 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 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6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567435 12.235306 7.969155 9.163717 20 C 3.979620 7.630072 9.466301 4.743875 6.049292 21 C 4.695144 8.722176 10.823920 6.068073 7.047827 22 C 6.069150 9.946560 11.619021 6.954018 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997347 24 C 6.292586 9.301214 9.891621 5.598231 7.132998 25 C 4.977818 7.982352 8.955253 4.460297 6.109915 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572387 7.302791 38 H 6.765739 10.809868 12.668627 7.976313 8.807525 39 H 7.118185 9.739657 9.728018 5.785086 7.457339 40 H 4.922086 7.360935 7.943743 3.609385 5.608161 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177853 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245451 10.393313 6.482126 1.162500 9.107791 20 C 5.632263 7.869112 2.461145 5.389698 6.856533 21 C 6.549679 8.800980 3.730700 4.829858 7.730484 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365102 8.535519 4.248331 3.508817 7.347675 25 C 5.532538 7.729266 2.867771 4.830918 6.648194 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177135 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500204 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358955 9.661406 1.081913 33 H 3.230183 2.148998 6.156226 12.280272 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901056 8.926669 3.349461 7.712915 8.201046 37 H 6.922050 9.126749 4.072059 5.633705 8.127029 38 H 8.106179 10.337677 5.833588 3.491102 9.148714 39 H 6.621089 8.679523 4.888204 3.492273 7.483261 40 H 5.116836 7.208223 2.520877 5.645222 6.209179 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960763 2.985409 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670125 4.379779 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918262 8.913416 9.256380 20 C 7.387260 5.359607 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522585 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878683 23 C 9.258147 7.670876 7.619601 7.537170 7.927587 24 C 8.369468 6.824733 6.587479 6.593315 6.867895 25 C 7.391701 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870768 4.948528 5.668803 37 H 8.625938 6.561976 6.816676 6.309088 7.040209 38 H 10.099617 8.346826 8.550956 8.270922 8.856914 39 H 8.616826 7.279894 6.927660 7.069042 7.210611 40 H 6.838841 5.136525 4.613811 4.607241 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948966 7.063354 8.907657 7.160201 33 H 5.721093 7.615805 7.214210 11.288828 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475733 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692673 9.599128 9.350888 8.127890 7.044129 28 C 10.075426 10.982001 10.709318 9.464468 8.405335 29 C 10.838696 11.844922 11.698455 10.508238 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873265 32 H 7.943714 8.392716 8.114933 7.343046 6.834456 33 H 9.099047 10.063890 10.120568 9.215956 8.157972 34 H 5.100226 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655638 7.380571 6.398141 42 H 11.915965 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554776 7.776736 6.540903 45 H 5.419373 6.517941 6.812131 6.091204 4.901686 46 H 6.433015 7.420055 7.299394 6.144402 4.914533 47 H 6.774088 7.930519 8.086625 7.124349 5.812852 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509378 11.159054 10.518847 38 H 10.049177 10.624136 12.009232 12.842786 12.380980 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754378 8.538562 5.212289 5.205248 37 H 9.142106 8.406947 9.278354 5.630286 6.814949 38 H 11.035548 9.153114 10.906481 7.019330 8.938878 39 H 9.428652 7.389065 9.489433 5.009781 8.078516 40 H 7.113415 6.462126 7.567516 2.739430 5.624333 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314874 5.415140 42 H 11.087598 12.242175 13.914306 11.557611 9.474968 43 H 9.723906 11.167450 13.133740 11.531387 9.223013 44 H 6.023363 7.103452 9.054745 8.290136 6.096470 45 H 4.826318 5.526139 7.338610 6.660497 4.587264 46 H 5.802898 6.868023 8.444694 6.372246 4.036931 47 H 5.371062 6.958157 8.858619 7.544354 5.157868 48 H 6.700406 8.105633 9.917239 8.081463 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509526221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000009 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000033 0.000000697 0.000000199 2 9 0.000000324 0.000001110 0.000000650 3 9 -0.000000355 0.000000431 -0.000000105 4 8 -0.000000152 -0.000000024 -0.000000118 5 7 0.000000638 -0.000000068 0.000000318 6 7 0.000000721 -0.000000590 0.000000224 7 7 0.000001009 -0.000000465 0.000000512 8 7 -0.000000380 0.000000170 -0.000000280 9 7 -0.000000501 -0.000002062 -0.000001207 10 6 0.000000940 -0.000000729 0.000000278 11 6 0.000000916 -0.000000126 0.000000559 12 6 0.000000409 0.000000141 0.000000455 13 6 -0.000000045 0.000000404 0.000000059 14 6 -0.000000226 0.000000674 0.000000210 15 6 -0.000000558 0.000000805 -0.000000064 16 6 0.000000109 0.000000363 0.000000100 17 6 -0.000000122 0.000000222 0.000000133 18 6 -0.000000094 -0.000000112 -0.000000181 19 6 -0.000000245 -0.000001860 -0.000000851 20 6 -0.000000194 -0.000000553 -0.000000290 21 6 -0.000000076 -0.000000684 -0.000000304 22 6 -0.000000129 -0.000001109 -0.000000532 23 6 -0.000000435 -0.000001278 -0.000000835 24 6 -0.000000455 -0.000001169 -0.000000824 25 6 -0.000000365 -0.000000796 -0.000000593 26 6 0.000000009 0.000000560 0.000000248 27 6 -0.000000264 0.000000427 0.000000107 28 6 -0.000000183 0.000000549 0.000000183 29 6 -0.000000099 0.000000994 0.000000323 30 6 0.000000088 0.000001150 0.000000546 31 6 0.000000253 0.000000870 0.000000564 32 1 0.000000965 -0.000001091 0.000000194 33 1 0.000000882 0.000000205 0.000000682 34 1 -0.000000122 -0.000000166 -0.000000155 35 1 -0.000000025 0.000000871 0.000000374 36 1 -0.000000005 0.000000189 0.000000135 37 1 0.000000075 -0.000000506 -0.000000164 38 1 -0.000000017 -0.000001242 -0.000000528 39 1 -0.000000616 -0.000001358 -0.000000952 40 1 -0.000000523 -0.000000611 -0.000000599 41 1 -0.000000279 0.000000104 -0.000000175 42 1 -0.000000092 0.000001126 0.000000383 43 1 0.000000229 0.000001434 0.000000736 44 1 0.000000673 0.000000467 0.000000592 45 1 0.000000520 0.000000041 0.000000349 46 1 -0.000000784 0.000000549 -0.000000286 47 1 -0.000000748 0.000001034 -0.000000075 48 1 -0.000000637 0.000001010 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000035 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 4.55D-12 DEPred=-5.27D-12 R=-8.63D-01 Trust test=-8.63D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.79715931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 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0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.235380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111580 11.204816 5.090110 6 7 0 2.123533 10.932250 5.938795 7 7 0 2.689361 12.625417 4.551748 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211886 11.969805 10 6 0 3.042720 11.808924 5.576664 11 6 0 1.465890 12.211281 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119357 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183979 7.277416 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980458 4.691920 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359814 10.059218 22 6 0 0.815439 5.786085 10.908557 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268592 5.359656 9.011264 25 6 0 1.327907 5.932752 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781143 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864053 6.076400 33 1 0 0.809903 12.608176 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070137 8.957618 37 1 0 -1.029318 6.766401 10.479669 38 1 0 0.623695 5.733502 11.974793 39 1 0 3.196896 4.968973 8.608376 40 1 0 1.518691 5.986820 7.104734 41 1 0 1.958580 8.674421 2.424221 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567675 11.481681 0.370862 44 1 0 -0.941770 11.084259 4.839886 45 1 0 -0.250791 10.109815 6.149148 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261363 6.517975 3.635951 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792784 0.000000 5 N 5.441699 3.878010 5.595183 2.844826 0.000000 6 N 5.932548 5.178542 6.183397 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375937 9 N 9.342716 12.683197 13.134185 9.003076 10.162473 10 C 7.212729 5.836308 6.158336 4.061088 2.081102 11 C 6.590334 4.010531 5.247917 3.810312 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567439 12.235303 7.969155 9.163727 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722171 10.823910 6.068065 7.047813 22 C 6.069151 9.946557 11.619012 6.954011 7.956423 23 C 6.759136 10.210596 11.197443 6.756147 7.997355 24 C 6.292585 9.301222 9.891624 5.598240 7.133023 25 C 4.977816 7.982361 8.955257 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000481 6.911409 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735065 11.356046 6.572372 7.302760 38 H 6.765741 10.809861 12.668614 7.976303 8.807506 39 H 7.118183 9.739670 9.728027 5.785101 7.457377 40 H 4.922083 7.360949 7.943755 3.609407 5.608202 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494607 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471180 2.622918 5.177453 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177866 11.268260 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955401 0.000000 11 C 2.201402 1.321580 5.663895 11.337273 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245463 10.393326 6.482126 1.162500 9.107804 20 C 5.632266 7.869115 2.461145 5.389698 6.856536 21 C 6.549662 8.800963 3.730699 4.829858 7.730466 22 C 7.272734 9.523501 4.875029 3.508366 8.346524 23 C 7.192212 9.404050 5.085669 2.591194 8.173190 24 C 6.365132 8.535550 4.248332 3.508818 7.347708 25 C 5.532568 7.729295 2.867773 4.830918 6.648226 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358959 9.661423 1.081913 33 H 3.230183 2.148998 6.156228 12.280283 3.145784 34 H 3.255721 5.040980 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712913 8.201038 37 H 6.922015 9.126713 4.072055 5.633706 8.126992 38 H 8.106156 10.337653 5.833586 3.491102 9.148689 39 H 6.621136 8.679571 4.888206 3.492273 7.483313 40 H 5.116886 7.208272 2.520880 5.645223 6.209232 41 H 4.180578 4.546513 4.919688 10.691035 4.575845 42 H 7.111249 6.225436 8.275000 14.905523 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635318 6.960767 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468622 10.540264 7.739109 48 H 6.076571 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375945 8.958932 8.918265 8.913415 9.256374 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380371 6.405412 6.522577 6.142141 6.763100 22 C 9.260039 7.483835 7.588113 7.339693 7.878682 23 C 9.258155 7.670881 7.619603 7.537169 7.927582 24 C 8.369494 6.824751 6.587488 6.593315 6.867886 25 C 7.391726 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625906 6.561952 6.816661 6.309083 7.040213 38 H 10.099597 8.346812 8.550947 8.270919 8.856915 39 H 8.616866 7.279922 6.927675 7.069044 7.210600 40 H 6.838883 5.136556 4.613830 4.607244 4.787278 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087940 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948959 7.063353 8.907672 7.160204 33 H 5.721093 7.615800 7.214209 11.288838 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407323 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376299 5.132744 5.001088 9.872152 6.121536 45 H 2.554505 3.921218 3.532263 8.118615 4.475736 46 H 2.763839 4.791493 4.182291 8.565359 5.077939 47 H 2.689289 4.480353 4.393034 9.430384 5.579092 48 H 3.434350 5.703664 5.399135 10.233646 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029658 9.069743 9.021349 7.911986 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044136 28 C 10.075418 10.981993 10.709316 9.464472 8.405341 29 C 10.838689 11.844915 11.698454 10.508244 9.367754 30 C 10.322944 11.429217 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943694 8.392702 8.114945 7.343083 6.834490 33 H 9.099033 10.063880 10.120575 9.215979 8.157994 34 H 5.100219 5.994684 5.839508 4.721681 3.527340 35 H 6.800811 8.069976 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380576 6.398147 42 H 11.915958 12.911124 12.735727 11.524930 10.406453 43 H 11.054717 12.213193 12.312600 11.262890 10.000609 44 H 7.088345 8.245435 8.554782 7.776753 6.540921 45 H 5.419361 6.517934 6.812138 6.091224 4.901707 46 H 6.433014 7.420053 7.299386 6.144390 4.914521 47 H 6.774094 7.930522 8.086620 7.124337 5.812840 48 H 7.825884 8.928165 8.927558 7.815994 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149598 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335278 9.139544 10.509363 11.159041 10.518835 38 H 10.049167 10.624125 12.009220 12.842776 12.380971 39 H 8.133358 8.164130 9.446261 10.582473 10.566461 40 H 5.880852 6.106278 7.444996 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538556 5.212287 5.205248 37 H 9.142093 8.406908 9.278325 5.630272 6.814944 38 H 11.035539 9.153086 10.906463 7.019320 8.938876 39 H 9.428664 7.389124 9.489469 5.009794 8.078519 40 H 7.113428 6.462182 7.567553 2.739452 5.624336 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958001 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512085 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081882 7.314885 5.415155 42 H 11.087598 12.242162 13.914295 11.557621 9.474979 43 H 9.723906 11.167438 13.133731 11.531398 9.223025 44 H 6.023359 7.103430 9.054733 8.290162 6.096498 45 H 4.826312 5.526113 7.338596 6.660526 4.587298 46 H 5.802900 6.868026 8.444694 6.372230 4.036913 47 H 5.371069 6.958170 8.858626 7.544336 5.157847 48 H 6.700410 8.105635 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508287084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1614 1396. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000019 0.000000648 0.000000338 2 9 0.000000326 0.000001108 0.000000693 3 9 -0.000000416 0.000000429 -0.000000052 4 8 -0.000000119 -0.000000030 -0.000000080 5 7 0.000000725 -0.000000216 0.000000471 6 7 0.000000698 -0.000000555 0.000000249 7 7 0.000001007 -0.000000489 0.000000438 8 7 -0.000000002 -0.000000100 0.000000065 9 7 -0.000000403 -0.000002127 -0.000001122 10 6 0.000000868 -0.000000776 0.000000296 11 6 0.000000826 -0.000000058 0.000000509 12 6 0.000000549 0.000000222 0.000000328 13 6 0.000000126 0.000000263 0.000000271 14 6 -0.000000112 0.000000626 0.000000101 15 6 -0.000000651 0.000000839 -0.000000063 16 6 -0.000000394 0.000000501 0.000000072 17 6 0.000000030 0.000000211 -0.000000017 18 6 -0.000000194 -0.000000068 -0.000000089 19 6 -0.000000468 -0.000001701 -0.000001050 20 6 -0.000000218 -0.000000489 -0.000000413 21 6 -0.000000067 -0.000000725 -0.000000397 22 6 -0.000000183 -0.000001091 -0.000000543 23 6 -0.000000264 -0.000001380 -0.000000741 24 6 -0.000000461 -0.000001153 -0.000000786 25 6 -0.000000459 -0.000000704 -0.000000550 26 6 -0.000000007 0.000000562 0.000000212 27 6 -0.000000099 0.000000363 -0.000000021 28 6 -0.000000237 0.000000651 0.000000027 29 6 -0.000000029 0.000000945 0.000000390 30 6 0.000000142 0.000001131 0.000000548 31 6 0.000000038 0.000001000 0.000000395 32 1 0.000000982 -0.000001119 0.000000191 33 1 0.000000898 0.000000238 0.000000683 34 1 -0.000000203 -0.000000090 -0.000000167 35 1 -0.000000020 0.000000984 0.000000356 36 1 -0.000000008 0.000000219 0.000000024 37 1 0.000000095 -0.000000561 -0.000000160 38 1 -0.000000036 -0.000001260 -0.000000531 39 1 -0.000000601 -0.000001331 -0.000000956 40 1 -0.000000481 -0.000000626 -0.000000572 41 1 -0.000000316 0.000000106 -0.000000131 42 1 -0.000000095 0.000001117 0.000000414 43 1 0.000000241 0.000001425 0.000000750 44 1 0.000000577 0.000000447 0.000000616 45 1 0.000000493 0.000000028 0.000000351 46 1 -0.000000718 0.000000549 -0.000000258 47 1 -0.000000744 0.000001029 -0.000000068 48 1 -0.000000637 0.000001008 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000034 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 3.18D-12 DEPred=-5.24D-12 R=-6.08D-01 Trust test=-6.08D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.74429220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 -0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80571 0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77086 D66 1.34334 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86644 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10477 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87562 0.00000 0.00000 0.00002 0.00002 2.87564 D74 -0.26700 0.00000 0.00000 0.00002 0.00002 -0.26698 D75 -0.28152 0.00000 0.00000 0.00002 0.00002 -0.28150 D76 2.85904 0.00000 0.00000 0.00002 0.00002 2.85906 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.093206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204811 5.090110 6 7 0 2.123540 10.932241 5.938793 7 7 0 2.689373 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042730 11.808912 5.576659 11 6 0 1.465899 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769281 19 6 0 2.980461 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359791 10.059215 22 6 0 0.815427 5.786066 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359686 9.011270 25 6 0 1.327918 5.932779 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864036 6.076393 33 1 0 0.809913 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029342 6.766356 10.479663 38 1 0 0.623673 5.733465 11.974789 39 1 0 3.196919 4.969024 8.608386 40 1 0 1.518712 5.986863 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486054 6.498850 3.638390 47 1 0 -2.261369 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183399 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134188 9.003075 10.162462 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567435 12.235307 7.969155 9.163717 20 C 3.979620 7.630072 9.466301 4.743875 6.049292 21 C 4.695144 8.722176 10.823919 6.068073 7.047827 22 C 6.069150 9.946560 11.619020 6.954018 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997347 24 C 6.292586 9.301214 9.891621 5.598231 7.132999 25 C 4.977817 7.982352 8.955253 4.460297 6.109916 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572387 7.302790 38 H 6.765739 10.809868 12.668627 7.976313 8.807525 39 H 7.118185 9.739657 9.728018 5.785086 7.457340 40 H 4.922086 7.360936 7.943744 3.609385 5.608161 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031009 8.037038 2.305437 7.755986 7.346724 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245451 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869112 2.461145 5.389698 6.856533 21 C 6.549679 8.800980 3.730700 4.829858 7.730484 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365102 8.535520 4.248331 3.508818 7.347675 25 C 5.532539 7.729266 2.867771 4.830918 6.648195 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177135 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500204 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358955 9.661406 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138147 36 H 6.901056 8.926668 3.349461 7.712915 8.201046 37 H 6.922049 9.126748 4.072059 5.633705 8.127029 38 H 8.106178 10.337677 5.833588 3.491102 9.148714 39 H 6.621089 8.679523 4.888204 3.492273 7.483261 40 H 5.116837 7.208224 2.520877 5.645223 6.209180 41 H 4.180579 4.546511 4.919689 10.691037 4.575845 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960763 2.985409 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670125 4.379779 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387260 5.359607 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522584 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878683 23 C 9.258147 7.670876 7.619601 7.537170 7.927587 24 C 8.369469 6.824734 6.587479 6.593315 6.867895 25 C 7.391702 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870767 4.948528 5.668803 37 H 8.625937 6.561976 6.816676 6.309088 7.040209 38 H 10.099617 8.346826 8.550956 8.270922 8.856914 39 H 8.616826 7.279895 6.927660 7.069042 7.210611 40 H 6.838842 5.136526 4.613812 4.607241 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948965 7.063354 8.907657 7.160201 33 H 5.721093 7.615805 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565367 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692673 9.599128 9.350888 8.127890 7.044130 28 C 10.075426 10.982001 10.709318 9.464468 8.405336 29 C 10.838696 11.844922 11.698455 10.508238 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120506 31 C 8.969668 10.099873 10.177890 9.134797 7.873265 32 H 7.943713 8.392716 8.114933 7.343046 6.834457 33 H 9.099047 10.063890 10.120568 9.215956 8.157972 34 H 5.100226 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655638 7.380571 6.398141 42 H 11.915965 12.911131 12.735729 11.524925 10.406448 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554776 7.776736 6.540903 45 H 5.419373 6.517941 6.812132 6.091204 4.901687 46 H 6.433014 7.420055 7.299394 6.144402 4.914533 47 H 6.774088 7.930519 8.086624 7.124349 5.812852 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083367 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509378 11.159054 10.518847 38 H 10.049177 10.624136 12.009232 12.842786 12.380980 39 H 8.133346 8.164119 9.446251 10.582463 10.566450 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754378 8.538562 5.212289 5.205248 37 H 9.142106 8.406947 9.278354 5.630286 6.814949 38 H 11.035547 9.153114 10.906481 7.019330 8.938878 39 H 9.428652 7.389066 9.489434 5.009781 8.078516 40 H 7.113415 6.462126 7.567517 2.739431 5.624333 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314874 5.415140 42 H 11.087598 12.242175 13.914306 11.557611 9.474969 43 H 9.723906 11.167450 13.133740 11.531387 9.223013 44 H 6.023363 7.103451 9.054745 8.290137 6.096470 45 H 4.826318 5.526139 7.338610 6.660497 4.587265 46 H 5.802898 6.868023 8.444694 6.372245 4.036931 47 H 5.371062 6.958157 8.858619 7.544353 5.157868 48 H 6.700406 8.105633 9.917239 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509471753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000009 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1395 611. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000032 0.000000694 0.000000207 2 9 0.000000325 0.000001110 0.000000650 3 9 -0.000000358 0.000000432 -0.000000102 4 8 -0.000000151 -0.000000023 -0.000000120 5 7 0.000000651 -0.000000076 0.000000330 6 7 0.000000709 -0.000000583 0.000000210 7 7 0.000001020 -0.000000455 0.000000508 8 7 -0.000000365 0.000000169 -0.000000288 9 7 -0.000000449 -0.000002094 -0.000001159 10 6 0.000000936 -0.000000740 0.000000287 11 6 0.000000901 -0.000000134 0.000000562 12 6 0.000000417 0.000000150 0.000000454 13 6 -0.000000041 0.000000402 0.000000065 14 6 -0.000000223 0.000000674 0.000000205 15 6 -0.000000559 0.000000804 -0.000000063 16 6 0.000000102 0.000000362 0.000000101 17 6 -0.000000132 0.000000225 0.000000127 18 6 -0.000000116 -0.000000105 -0.000000182 19 6 -0.000000483 -0.000001715 -0.000001066 20 6 -0.000000193 -0.000000552 -0.000000294 21 6 -0.000000073 -0.000000693 -0.000000253 22 6 0.000000005 -0.000001168 -0.000000574 23 6 -0.000000342 -0.000001333 -0.000000753 24 6 -0.000000469 -0.000001184 -0.000000674 25 6 -0.000000317 -0.000000819 -0.000000596 26 6 0.000000008 0.000000559 0.000000252 27 6 -0.000000255 0.000000424 0.000000101 28 6 -0.000000184 0.000000551 0.000000180 29 6 -0.000000099 0.000000994 0.000000326 30 6 0.000000094 0.000001148 0.000000542 31 6 0.000000242 0.000000877 0.000000560 32 1 0.000000968 -0.000001089 0.000000193 33 1 0.000000881 0.000000207 0.000000678 34 1 -0.000000123 -0.000000166 -0.000000155 35 1 -0.000000027 0.000000873 0.000000374 36 1 -0.000000002 0.000000189 0.000000134 37 1 0.000000064 -0.000000499 -0.000000169 38 1 -0.000000033 -0.000001230 -0.000000554 39 1 -0.000000643 -0.000001342 -0.000000964 40 1 -0.000000530 -0.000000606 -0.000000612 41 1 -0.000000280 0.000000104 -0.000000174 42 1 -0.000000092 0.000001126 0.000000385 43 1 0.000000230 0.000001434 0.000000737 44 1 0.000000670 0.000000467 0.000000590 45 1 0.000000519 0.000000040 0.000000348 46 1 -0.000000783 0.000000550 -0.000000285 47 1 -0.000000749 0.000001034 -0.000000074 48 1 -0.000000637 0.000001012 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000036 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= -2.14D-11 DEPred=-5.09D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.80914457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 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0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.150126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111579 11.204816 5.090111 6 7 0 2.123533 10.932250 5.938796 7 7 0 2.689361 12.625417 4.551749 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211886 11.969805 10 6 0 3.042720 11.808924 5.576664 11 6 0 1.465890 12.211280 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119357 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277416 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691920 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359814 10.059218 22 6 0 0.815439 5.786085 10.908557 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268592 5.359656 9.011264 25 6 0 1.327907 5.932752 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864052 6.076400 33 1 0 0.809904 12.608176 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070137 8.957618 37 1 0 -1.029318 6.766401 10.479669 38 1 0 0.623696 5.733502 11.974793 39 1 0 3.196896 4.968973 8.608376 40 1 0 1.518691 5.986820 7.104734 41 1 0 1.958580 8.674421 2.424221 42 1 0 0.461081 10.822338 -0.974528 43 1 0 -1.567675 11.481682 0.370862 44 1 0 -0.941770 11.084259 4.839886 45 1 0 -0.250792 10.109815 6.149148 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261363 6.517975 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792784 0.000000 5 N 5.441699 3.878010 5.595184 2.844826 0.000000 6 N 5.932548 5.178542 6.183397 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342715 12.683196 13.134184 9.003075 10.162472 10 C 7.212729 5.836308 6.158336 4.061087 2.081102 11 C 6.590334 4.010531 5.247917 3.810311 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163726 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722171 10.823910 6.068065 7.047813 22 C 6.069151 9.946557 11.619011 6.954011 7.956423 23 C 6.759136 10.210596 11.197443 6.756147 7.997355 24 C 6.292585 9.301222 9.891624 5.598240 7.133023 25 C 4.977816 7.982361 8.955257 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000481 6.911409 6.799198 4.784354 3.123217 33 H 6.770903 3.402650 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844076 37 H 4.418991 8.735065 11.356046 6.572372 7.302760 38 H 6.765741 10.809861 12.668614 7.976302 8.807506 39 H 7.118183 9.739670 9.728026 5.785101 7.457377 40 H 4.922083 7.360949 7.943755 3.609407 5.608202 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494607 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471180 2.622918 5.177453 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177865 11.268259 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955400 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044093 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037032 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245462 10.393325 6.482125 1.162500 9.107803 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549661 8.800962 3.730699 4.829857 7.730465 22 C 7.272733 9.523500 4.875029 3.508366 8.346523 23 C 7.192212 9.404049 5.085669 2.591194 8.173189 24 C 6.365132 8.535549 4.248332 3.508817 7.347707 25 C 5.532568 7.729294 2.867773 4.830918 6.648225 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661422 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040980 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201038 37 H 6.922015 9.126712 4.072055 5.633705 8.126991 38 H 8.106155 10.337652 5.833586 3.491101 9.148688 39 H 6.621135 8.679571 4.888206 3.492273 7.483313 40 H 5.116886 7.208272 2.520880 5.645223 6.209232 41 H 4.180578 4.546513 4.919688 10.691035 4.575845 42 H 7.111249 6.225436 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960767 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468622 10.540264 7.739109 48 H 6.076571 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375944 8.958931 8.918264 8.913415 9.256374 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380371 6.405412 6.522577 6.142141 6.763100 22 C 9.260039 7.483835 7.588112 7.339693 7.878682 23 C 9.258155 7.670881 7.619602 7.537169 7.927582 24 C 8.369494 6.824751 6.587488 6.593316 6.867886 25 C 7.391726 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625906 6.561952 6.816661 6.309083 7.040213 38 H 10.099596 8.346812 8.550947 8.270919 8.856915 39 H 8.616866 7.279922 6.927675 7.069044 7.210600 40 H 6.838883 5.136556 4.613830 4.607244 4.787278 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087940 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948959 7.063353 8.907671 7.160204 33 H 5.721093 7.615800 7.214209 11.288837 8.079673 34 H 2.422264 4.169643 3.154445 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872152 6.121536 45 H 2.554505 3.921218 3.532262 8.118615 4.475736 46 H 2.763839 4.791493 4.182291 8.565359 5.077939 47 H 2.689289 4.480353 4.393034 9.430383 5.579092 48 H 3.434350 5.703665 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029658 9.069743 9.021349 7.911986 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044136 28 C 10.075418 10.981993 10.709316 9.464472 8.405341 29 C 10.838689 11.844915 11.698453 10.508244 9.367754 30 C 10.322944 11.429217 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943693 8.392701 8.114944 7.343082 6.834490 33 H 9.099033 10.063880 10.120575 9.215978 8.157994 34 H 5.100219 5.994683 5.839508 4.721681 3.527340 35 H 6.800811 8.069976 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380576 6.398147 42 H 11.915958 12.911124 12.735727 11.524930 10.406453 43 H 11.054717 12.213193 12.312600 11.262890 10.000609 44 H 7.088345 8.245435 8.554782 7.776753 6.540921 45 H 5.419361 6.517934 6.812138 6.091224 4.901707 46 H 6.433014 7.420053 7.299386 6.144390 4.914521 47 H 6.774094 7.930522 8.086620 7.124337 5.812840 48 H 7.825884 8.928165 8.927558 7.815994 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335278 9.139544 10.509363 11.159041 10.518835 38 H 10.049166 10.624124 12.009220 12.842776 12.380971 39 H 8.133358 8.164130 9.446261 10.582473 10.566461 40 H 5.880852 6.106278 7.444996 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538556 5.212287 5.205248 37 H 9.142093 8.406907 9.278325 5.630272 6.814944 38 H 11.035539 9.153085 10.906462 7.019320 8.938876 39 H 9.428664 7.389123 9.489469 5.009794 8.078519 40 H 7.113428 6.462182 7.567553 2.739452 5.624336 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512085 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081882 7.314885 5.415155 42 H 11.087598 12.242162 13.914295 11.557621 9.474980 43 H 9.723906 11.167438 13.133731 11.531398 9.223025 44 H 6.023359 7.103430 9.054733 8.290162 6.096498 45 H 4.826312 5.526113 7.338595 6.660526 4.587298 46 H 5.802901 6.868026 8.444694 6.372230 4.036913 47 H 5.371069 6.958170 8.858626 7.544336 5.157847 48 H 6.700410 8.105635 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508536729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000020 0.000000649 0.000000333 2 9 0.000000326 0.000001108 0.000000692 3 9 -0.000000413 0.000000429 -0.000000055 4 8 -0.000000120 -0.000000029 -0.000000080 5 7 0.000000720 -0.000000209 0.000000462 6 7 0.000000704 -0.000000559 0.000000260 7 7 0.000001000 -0.000000494 0.000000439 8 7 -0.000000015 -0.000000093 0.000000058 9 7 -0.000000419 -0.000002118 -0.000001136 10 6 0.000000869 -0.000000772 0.000000290 11 6 0.000000834 -0.000000052 0.000000508 12 6 0.000000544 0.000000214 0.000000330 13 6 0.000000121 0.000000267 0.000000263 14 6 -0.000000114 0.000000626 0.000000107 15 6 -0.000000650 0.000000839 -0.000000063 16 6 -0.000000383 0.000000500 0.000000075 17 6 0.000000030 0.000000212 -0.000000018 18 6 -0.000000185 -0.000000076 -0.000000082 19 6 -0.000000374 -0.000001758 -0.000000966 20 6 -0.000000222 -0.000000487 -0.000000414 21 6 -0.000000080 -0.000000717 -0.000000402 22 6 -0.000000244 -0.000001063 -0.000000529 23 6 -0.000000277 -0.000001373 -0.000000749 24 6 -0.000000461 -0.000001143 -0.000000858 25 6 -0.000000465 -0.000000700 -0.000000565 26 6 -0.000000004 0.000000562 0.000000208 27 6 -0.000000105 0.000000365 -0.000000016 28 6 -0.000000239 0.000000649 0.000000034 29 6 -0.000000030 0.000000946 0.000000386 30 6 0.000000140 0.000001131 0.000000550 31 6 0.000000047 0.000000995 0.000000400 32 1 0.000000980 -0.000001119 0.000000190 33 1 0.000000900 0.000000236 0.000000685 34 1 -0.000000202 -0.000000091 -0.000000167 35 1 -0.000000018 0.000000982 0.000000357 36 1 -0.000000007 0.000000217 0.000000029 37 1 0.000000098 -0.000000562 -0.000000162 38 1 -0.000000036 -0.000001262 -0.000000521 39 1 -0.000000592 -0.000001336 -0.000000958 40 1 -0.000000482 -0.000000626 -0.000000566 41 1 -0.000000316 0.000000107 -0.000000133 42 1 -0.000000095 0.000001118 0.000000413 43 1 0.000000240 0.000001426 0.000000749 44 1 0.000000581 0.000000448 0.000000616 45 1 0.000000494 0.000000030 0.000000352 46 1 -0.000000720 0.000000550 -0.000000259 47 1 -0.000000744 0.000001029 -0.000000069 48 1 -0.000000637 0.000001006 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000034 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= -1.27D-11 DEPred=-5.15D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.71269268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.980109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204811 5.090110 6 7 0 2.123540 10.932242 5.938793 7 7 0 2.689372 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211900 11.969810 10 6 0 3.042730 11.808912 5.576659 11 6 0 1.465899 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366638 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115456 6.359791 10.059216 22 6 0 0.815427 5.786066 10.908556 23 6 0 2.015123 5.281615 10.386990 24 6 0 2.268604 5.359686 9.011270 25 6 0 1.327918 5.932778 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000730 11.864037 6.076393 33 1 0 0.809912 12.608172 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029342 6.766356 10.479663 38 1 0 0.623673 5.733465 11.974789 39 1 0 3.196918 4.969024 8.608386 40 1 0 1.518712 5.986863 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486054 6.498850 3.638390 47 1 0 -2.261369 6.517979 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183399 3.081118 1.348558 7 N 7.627049 5.317501 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134188 9.003075 10.162462 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567435 12.235306 7.969155 9.163717 20 C 3.979620 7.630072 9.466301 4.743875 6.049292 21 C 4.695144 8.722176 10.823919 6.068073 7.047827 22 C 6.069150 9.946560 11.619020 6.954018 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301214 9.891621 5.598232 7.132999 25 C 4.977817 7.982352 8.955253 4.460297 6.109916 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000488 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356060 6.572387 7.302790 38 H 6.765739 10.809868 12.668627 7.976313 8.807525 39 H 7.118185 9.739657 9.728018 5.785086 7.457340 40 H 4.922086 7.360936 7.943744 3.609386 5.608162 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462102 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031009 8.037038 2.305437 7.755986 7.346724 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245452 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549678 8.800979 3.730700 4.829858 7.730483 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192203 9.404040 5.085669 2.591194 8.173180 24 C 6.365103 8.535520 4.248331 3.508817 7.347676 25 C 5.532539 7.729267 2.867771 4.830918 6.648195 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177135 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500204 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358956 9.661406 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138147 36 H 6.901056 8.926668 3.349461 7.712915 8.201046 37 H 6.922049 9.126748 4.072059 5.633705 8.127028 38 H 8.106178 10.337677 5.833588 3.491102 9.148714 39 H 6.621090 8.679524 4.888204 3.492273 7.483262 40 H 5.116838 7.208225 2.520877 5.645223 6.209181 41 H 4.180579 4.546511 4.919689 10.691037 4.575845 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635316 6.960763 2.985409 9.629148 6.663779 47 H 6.634472 7.915123 3.468624 10.540269 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670125 4.379779 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359607 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522584 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369469 6.824734 6.587479 6.593315 6.867895 25 C 7.391702 5.626500 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625937 6.561975 6.816675 6.309088 7.040209 38 H 10.099617 8.346826 8.550956 8.270922 8.856914 39 H 8.616827 7.279895 6.927661 7.069042 7.210611 40 H 6.838842 5.136526 4.613812 4.607241 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948965 7.063354 8.907657 7.160201 33 H 5.721093 7.615805 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791492 4.182293 8.565367 5.077943 47 H 2.689288 4.480348 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692673 9.599128 9.350888 8.127890 7.044130 28 C 10.075426 10.982001 10.709318 9.464468 8.405336 29 C 10.838696 11.844922 11.698455 10.508239 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120506 31 C 8.969668 10.099873 10.177890 9.134797 7.873265 32 H 7.943713 8.392715 8.114934 7.343047 6.834457 33 H 9.099046 10.063890 10.120568 9.215957 8.157972 34 H 5.100226 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035118 8.655638 7.380571 6.398141 42 H 11.915965 12.911131 12.735729 11.524925 10.406448 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554776 7.776737 6.540904 45 H 5.419373 6.517941 6.812132 6.091205 4.901687 46 H 6.433014 7.420055 7.299394 6.144402 4.914532 47 H 6.774088 7.930519 8.086624 7.124349 5.812851 48 H 7.825884 8.928167 8.927564 7.816003 6.534535 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083367 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159054 10.518847 38 H 10.049177 10.624136 12.009232 12.842786 12.380980 39 H 8.133346 8.164119 9.446251 10.582463 10.566450 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754377 8.538562 5.212289 5.205248 37 H 9.142106 8.406946 9.278353 5.630285 6.814949 38 H 11.035547 9.153114 10.906481 7.019329 8.938878 39 H 9.428652 7.389067 9.489434 5.009781 8.078516 40 H 7.113415 6.462127 7.567517 2.739431 5.624333 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246587 2.638699 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081894 7.314874 5.415140 42 H 11.087598 12.242175 13.914305 11.557611 9.474969 43 H 9.723906 11.167450 13.133740 11.531387 9.223014 44 H 6.023363 7.103451 9.054745 8.290137 6.096471 45 H 4.826318 5.526139 7.338609 6.660498 4.587265 46 H 5.802898 6.868023 8.444694 6.372245 4.036931 47 H 5.371062 6.958158 8.858619 7.544353 5.157867 48 H 6.700406 8.105633 9.917239 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509492225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000697 0.000000197 2 9 0.000000324 0.000001111 0.000000649 3 9 -0.000000353 0.000000431 -0.000000107 4 8 -0.000000153 -0.000000023 -0.000000117 5 7 0.000000639 -0.000000067 0.000000316 6 7 0.000000717 -0.000000589 0.000000221 7 7 0.000001009 -0.000000463 0.000000509 8 7 -0.000000385 0.000000173 -0.000000287 9 7 -0.000000500 -0.000002062 -0.000001205 10 6 0.000000943 -0.000000730 0.000000282 11 6 0.000000911 -0.000000130 0.000000564 12 6 0.000000410 0.000000143 0.000000454 13 6 -0.000000046 0.000000407 0.000000053 14 6 -0.000000227 0.000000676 0.000000213 15 6 -0.000000558 0.000000806 -0.000000062 16 6 0.000000113 0.000000357 0.000000103 17 6 -0.000000127 0.000000222 0.000000131 18 6 -0.000000089 -0.000000111 -0.000000182 19 6 -0.000000260 -0.000001852 -0.000000864 20 6 -0.000000194 -0.000000553 -0.000000292 21 6 -0.000000075 -0.000000687 -0.000000296 22 6 -0.000000113 -0.000001117 -0.000000536 23 6 -0.000000433 -0.000001279 -0.000000833 24 6 -0.000000458 -0.000001170 -0.000000808 25 6 -0.000000357 -0.000000800 -0.000000592 26 6 0.000000011 0.000000562 0.000000245 27 6 -0.000000271 0.000000429 0.000000112 28 6 -0.000000181 0.000000547 0.000000186 29 6 -0.000000098 0.000000996 0.000000319 30 6 0.000000084 0.000001152 0.000000550 31 6 0.000000260 0.000000863 0.000000568 32 1 0.000000967 -0.000001091 0.000000194 33 1 0.000000883 0.000000205 0.000000682 34 1 -0.000000120 -0.000000167 -0.000000155 35 1 -0.000000024 0.000000869 0.000000375 36 1 -0.000000006 0.000000189 0.000000137 37 1 0.000000073 -0.000000506 -0.000000165 38 1 -0.000000019 -0.000001241 -0.000000531 39 1 -0.000000618 -0.000001355 -0.000000952 40 1 -0.000000524 -0.000000609 -0.000000601 41 1 -0.000000279 0.000000104 -0.000000177 42 1 -0.000000092 0.000001127 0.000000382 43 1 0.000000229 0.000001435 0.000000735 44 1 0.000000673 0.000000466 0.000000593 45 1 0.000000521 0.000000043 0.000000347 46 1 -0.000000785 0.000000550 -0.000000287 47 1 -0.000000749 0.000001033 -0.000000075 48 1 -0.000000637 0.000001010 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000617 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 0.000000034 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.27D-11 DEPred=-4.98D-12 R=-8.58D+00 Trust test=-8.58D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.65374615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 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D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.669975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695878 2 9 0 -1.993771 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080973 8.426202 4.480684 5 7 0 1.111580 11.204816 5.090111 6 7 0 2.123533 10.932249 5.938795 7 7 0 2.689362 12.625417 4.551748 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211887 11.969806 10 6 0 3.042721 11.808923 5.576663 11 6 0 1.465891 12.211280 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119358 3.456405 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691920 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115444 6.359813 10.059218 22 6 0 0.815439 5.786085 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268593 5.359657 9.011264 25 6 0 1.327907 5.932753 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000719 11.864052 6.076400 33 1 0 0.809904 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070137 8.957618 37 1 0 -1.029319 6.766399 10.479668 38 1 0 0.623695 5.733501 11.974793 39 1 0 3.196897 4.968975 8.608377 40 1 0 1.518692 5.986821 7.104734 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822338 -0.974528 43 1 0 -1.567675 11.481682 0.370862 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250791 10.109815 6.149149 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261363 6.517975 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792784 0.000000 5 N 5.441700 3.878010 5.595184 2.844826 0.000000 6 N 5.932549 5.178542 6.183397 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134185 9.003076 10.162472 10 C 7.212729 5.836308 6.158336 4.061087 2.081102 11 C 6.590334 4.010531 5.247917 3.810312 1.344467 12 C 4.083887 3.009822 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163726 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722171 10.823911 6.068065 7.047813 22 C 6.069151 9.946557 11.619012 6.954011 7.956423 23 C 6.759136 10.210596 11.197443 6.756147 7.997354 24 C 6.292585 9.301222 9.891624 5.598240 7.133022 25 C 4.977816 7.982360 8.955257 4.460306 6.109939 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000482 6.911408 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735065 11.356047 6.572373 7.302761 38 H 6.765741 10.809861 12.668615 7.976303 8.807507 39 H 7.118183 9.739670 9.728026 5.785101 7.457376 40 H 4.922083 7.360949 7.943754 3.609406 5.608201 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471180 2.622918 5.177453 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177865 11.268259 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955400 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346719 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245462 10.393325 6.482126 1.162500 9.107803 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549662 8.800963 3.730699 4.829858 7.730466 22 C 7.272734 9.523501 4.875029 3.508366 8.346524 23 C 7.192212 9.404049 5.085669 2.591194 8.173189 24 C 6.365131 8.535549 4.248332 3.508818 7.347706 25 C 5.532567 7.729293 2.867773 4.830918 6.648224 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661422 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040980 1.904534 8.155327 4.397425 35 H 5.083012 6.122874 3.320553 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712913 8.201038 37 H 6.922016 9.126714 4.072056 5.633706 8.126993 38 H 8.106156 10.337654 5.833586 3.491102 9.148689 39 H 6.621134 8.679569 4.888206 3.492273 7.483311 40 H 5.116884 7.208270 2.520880 5.645223 6.209230 41 H 4.180578 4.546513 4.919688 10.691035 4.575845 42 H 7.111249 6.225436 8.275000 14.905523 7.110297 43 H 6.702893 6.075384 7.445077 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635318 6.960767 2.985405 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076571 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375944 8.958931 8.918264 8.913415 9.256375 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380371 6.405412 6.522577 6.142141 6.763100 22 C 9.260039 7.483835 7.588113 7.339693 7.878682 23 C 9.258155 7.670881 7.619602 7.537169 7.927582 24 C 8.369493 6.824750 6.587488 6.593315 6.867887 25 C 7.391725 5.626517 5.332386 5.231775 5.558144 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668806 37 H 8.625907 6.561953 6.816661 6.309084 7.040213 38 H 10.099597 8.346812 8.550947 8.270919 8.856915 39 H 8.616865 7.279921 6.927675 7.069044 7.210600 40 H 6.838881 5.136555 4.613829 4.607244 4.787279 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087940 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948960 7.063353 8.907671 7.160204 33 H 5.721093 7.615800 7.214209 11.288837 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872152 6.121535 45 H 2.554505 3.921219 3.532262 8.118614 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430384 5.579092 48 H 3.434350 5.703664 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029658 9.069743 9.021349 7.911986 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044135 28 C 10.075418 10.981993 10.709316 9.464472 8.405340 29 C 10.838689 11.844915 11.698453 10.508243 9.367753 30 C 10.322944 11.429218 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943694 8.392702 8.114944 7.343081 6.834489 33 H 9.099033 10.063880 10.120575 9.215978 8.157993 34 H 5.100219 5.994684 5.839508 4.721680 3.527340 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928264 4.248907 5.272167 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380576 6.398147 42 H 11.915958 12.911124 12.735727 11.524930 10.406452 43 H 11.054717 12.213193 12.312600 11.262889 10.000608 44 H 7.088345 8.245435 8.554782 7.776752 6.540920 45 H 5.419361 6.517934 6.812138 6.091223 4.901706 46 H 6.433014 7.420053 7.299387 6.144391 4.914522 47 H 6.774094 7.930522 8.086620 7.124338 5.812841 48 H 7.825884 8.928165 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149598 3.674746 4.083368 4.072521 3.594072 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335279 9.139544 10.509364 11.159041 10.518835 38 H 10.049167 10.624125 12.009221 12.842776 12.380971 39 H 8.133358 8.164129 9.446261 10.582473 10.566461 40 H 5.880851 6.106278 7.444995 8.456447 8.301219 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754370 8.538556 5.212287 5.205248 37 H 9.142093 8.406909 9.278326 5.630273 6.814944 38 H 11.035539 9.153086 10.906463 7.019321 8.938876 39 H 9.428664 7.389122 9.489468 5.009794 8.078519 40 H 7.113428 6.462180 7.567552 2.739451 5.624336 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958001 4.839485 6.929728 6.060680 43 H 2.135774 7.981627 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512085 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081883 7.314885 5.415154 42 H 11.087598 12.242162 13.914295 11.557621 9.474979 43 H 9.723906 11.167439 13.133732 11.531398 9.223025 44 H 6.023359 7.103430 9.054733 8.290161 6.096497 45 H 4.826312 5.526114 7.338596 6.660524 4.587297 46 H 5.802900 6.868026 8.444694 6.372231 4.036914 47 H 5.371069 6.958170 8.858626 7.544337 5.157848 48 H 6.700410 8.105635 9.917239 8.081452 5.697074 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508453836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000009 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3143 1517. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000013 0.000000652 0.000000320 2 9 0.000000313 0.000001115 0.000000698 3 9 -0.000000411 0.000000427 -0.000000059 4 8 -0.000000119 -0.000000030 -0.000000089 5 7 0.000000710 -0.000000187 0.000000434 6 7 0.000000725 -0.000000567 0.000000278 7 7 0.000000982 -0.000000501 0.000000435 8 7 -0.000000029 -0.000000078 0.000000039 9 7 -0.000000389 -0.000002136 -0.000001109 10 6 0.000000873 -0.000000773 0.000000292 11 6 0.000000844 -0.000000044 0.000000510 12 6 0.000000525 0.000000204 0.000000331 13 6 0.000000115 0.000000286 0.000000242 14 6 -0.000000118 0.000000622 0.000000110 15 6 -0.000000641 0.000000839 -0.000000062 16 6 -0.000000361 0.000000497 0.000000079 17 6 0.000000014 0.000000214 -0.000000011 18 6 -0.000000179 -0.000000075 -0.000000096 19 6 -0.000000561 -0.000001645 -0.000001136 20 6 -0.000000219 -0.000000489 -0.000000420 21 6 -0.000000053 -0.000000741 -0.000000348 22 6 -0.000000111 -0.000001128 -0.000000567 23 6 -0.000000247 -0.000001388 -0.000000716 24 6 -0.000000470 -0.000001153 -0.000000711 25 6 -0.000000417 -0.000000724 -0.000000546 26 6 -0.000000000 0.000000564 0.000000207 27 6 -0.000000128 0.000000373 -0.000000003 28 6 -0.000000239 0.000000645 0.000000044 29 6 -0.000000028 0.000000945 0.000000381 30 6 0.000000132 0.000001136 0.000000549 31 6 0.000000086 0.000000972 0.000000407 32 1 0.000000980 -0.000001121 0.000000190 33 1 0.000000903 0.000000231 0.000000690 34 1 -0.000000200 -0.000000095 -0.000000157 35 1 -0.000000019 0.000000978 0.000000358 36 1 -0.000000013 0.000000212 0.000000040 37 1 0.000000074 -0.000000565 -0.000000163 38 1 -0.000000048 -0.000001266 -0.000000553 39 1 -0.000000610 -0.000001311 -0.000000959 40 1 -0.000000481 -0.000000611 -0.000000581 41 1 -0.000000314 0.000000106 -0.000000138 42 1 -0.000000095 0.000001118 0.000000413 43 1 0.000000239 0.000001429 0.000000748 44 1 0.000000587 0.000000447 0.000000617 45 1 0.000000495 0.000000029 0.000000356 46 1 -0.000000726 0.000000551 -0.000000261 47 1 -0.000000745 0.000001028 -0.000000068 48 1 -0.000000637 0.000001006 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002136 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000043 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.55D-11 DEPred=-4.67D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.76157883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.296719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695877 2 9 0 -1.993768 10.815516 2.800097 3 9 0 2.388003 9.358648 -0.035179 4 8 0 1.080971 8.426196 4.480681 5 7 0 1.111590 11.204810 5.090109 6 7 0 2.123545 10.932239 5.938791 7 7 0 2.689378 12.625401 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211906 11.969813 10 6 0 3.042736 11.808907 5.576654 11 6 0 1.465904 12.211271 4.272130 12 6 0 -0.110280 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691936 11.259668 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115465 6.359774 10.059214 22 6 0 0.815418 5.786051 10.908555 23 6 0 2.015123 5.281618 10.386992 24 6 0 2.268613 5.359705 9.011275 25 6 0 1.327926 5.932796 8.170689 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185951 9.288720 1.978976 28 6 0 1.300798 9.718920 0.666415 29 6 0 0.337344 10.504868 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864031 6.076388 33 1 0 0.809917 12.608169 3.509856 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977891 4.142844 36 1 0 -2.733970 7.070128 8.957614 37 1 0 -1.029358 6.766325 10.479660 38 1 0 0.623658 5.733436 11.974786 39 1 0 3.196933 4.969057 8.608393 40 1 0 1.518726 5.986893 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822338 -0.974529 43 1 0 -1.567676 11.481691 0.370868 44 1 0 -0.941760 11.084260 4.839890 45 1 0 -0.250782 10.109813 6.149149 46 1 0 -0.486058 6.498852 3.638390 47 1 0 -2.261373 6.517983 3.635955 48 1 0 -1.366076 7.427760 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844825 0.000000 6 N 5.932560 5.178541 6.183400 3.081119 1.348558 7 N 7.627053 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375933 9 N 9.342716 12.683192 13.134190 9.003075 10.162459 10 C 7.212740 5.836306 6.158337 4.061085 2.081102 11 C 6.590345 4.010529 5.247917 3.810309 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972457 5.920382 18 C 2.540604 6.347049 8.769556 4.067627 5.338468 19 C 8.183046 11.567434 12.235308 7.969155 9.163715 20 C 3.979620 7.630071 9.466303 4.743875 6.049292 21 C 4.695143 8.722181 10.823925 6.068080 7.047840 22 C 6.069150 9.946564 11.619026 6.954024 7.956443 23 C 6.759137 10.210593 11.197449 6.756147 7.997346 24 C 6.292587 9.301209 9.891618 5.598226 7.132986 25 C 4.977819 7.982347 8.955250 4.460291 6.109902 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000493 6.911407 6.799198 4.784351 3.123217 33 H 6.770913 3.402648 5.061325 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225410 3.355365 4.110841 36 H 2.447637 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735086 11.356070 6.572398 7.302813 38 H 6.765738 10.809874 12.668635 7.976321 8.807541 39 H 7.118186 9.739649 9.728011 5.785077 7.457318 40 H 4.922088 7.360926 7.943735 3.609371 5.608136 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043683 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386236 6.569878 3.940318 5.954645 48 H 4.608884 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177850 11.268242 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955383 0.000000 11 C 2.201402 1.321580 5.663892 11.337259 2.085684 12 C 2.431923 3.599884 3.369579 10.035222 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734254 6.925858 3.169080 10.357259 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755986 7.346729 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245449 10.393311 6.482126 1.162500 9.107788 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549694 8.800995 3.730702 4.829857 7.730500 22 C 7.272757 9.523526 4.875031 3.508366 8.346550 23 C 7.192202 9.404039 5.085669 2.591193 8.173178 24 C 6.365087 8.535504 4.248330 3.508817 7.347659 25 C 5.532523 7.729251 2.867770 4.830918 6.648178 26 C 4.016761 4.363155 4.421263 11.334529 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768888 28 C 5.472385 5.046933 6.526385 12.812883 5.613630 29 C 6.164079 5.500202 7.201683 13.904157 6.285842 30 C 5.905937 5.406411 6.683359 13.777530 6.192896 31 C 4.901069 4.857242 5.358594 12.559019 5.422565 32 H 2.100242 2.150325 6.358955 9.661403 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255716 5.040974 1.904535 8.155326 4.397419 35 H 5.083011 6.122871 3.320553 10.940878 6.138146 36 H 6.901061 8.926674 3.349461 7.712916 8.201052 37 H 6.922076 9.126775 4.072062 5.633705 8.127057 38 H 8.106198 10.337698 5.833590 3.491102 9.148736 39 H 6.621063 8.679496 4.888203 3.492273 7.483232 40 H 5.116807 7.208195 2.520874 5.645222 6.209149 41 H 4.180581 4.546511 4.919689 10.691039 4.575845 42 H 7.111251 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075382 7.445077 14.691177 6.961550 44 H 3.259876 3.955163 4.079740 10.964746 4.116327 45 H 2.521520 4.186221 2.760632 9.208579 3.749924 46 H 5.635317 6.960762 2.985411 9.629152 6.663779 47 H 6.634472 7.915122 3.468625 10.540272 7.739107 48 H 6.076573 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375932 8.958923 8.918262 8.913417 9.256382 20 C 7.387261 5.359607 5.275726 4.929671 5.473853 21 C 8.380399 6.405432 6.522590 6.142145 6.763098 22 C 9.260060 7.483849 7.588123 7.339696 7.878682 23 C 9.258146 7.670874 7.619601 7.537171 7.927589 24 C 8.369455 6.824723 6.587474 6.593314 6.867899 25 C 7.391688 5.626488 5.332370 5.231773 5.558157 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740505 5.870769 4.948528 5.668801 37 H 8.625961 6.561993 6.816686 6.309091 7.040206 38 H 10.099635 8.346837 8.550963 8.270924 8.856912 39 H 8.616803 7.279879 6.927651 7.069040 7.210618 40 H 6.838816 5.136506 4.613799 4.607239 4.787300 41 H 4.020807 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573675 8.983946 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718918 9.087940 31 C 4.528002 6.853193 6.606902 11.479460 7.760304 32 H 6.769542 7.948971 7.063357 8.907654 7.160203 33 H 5.721094 7.615808 7.214211 11.288826 8.079671 34 H 2.422266 4.169646 3.154448 7.092791 3.767671 35 H 2.118899 4.261975 4.330403 9.796654 5.699579 36 H 3.489473 1.080639 2.215284 6.603785 2.939300 37 H 4.825908 2.737477 2.728303 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590963 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376298 5.132749 5.001088 9.872142 6.121532 45 H 2.554506 3.921227 3.532264 8.118604 4.475733 46 H 2.763840 4.791490 4.182294 8.565371 5.077944 47 H 2.689287 4.480344 4.393031 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021350 7.911975 6.702067 27 C 8.692678 9.599134 9.350889 8.127886 7.044125 28 C 10.075432 10.982007 10.709319 9.464465 8.405332 29 C 10.838701 11.844926 11.698456 10.508235 9.367744 30 C 10.322955 11.429227 11.445689 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134793 7.873260 32 H 7.943731 8.392731 8.114932 7.343028 6.834439 33 H 9.099058 10.063899 10.120567 9.215944 8.157960 34 H 5.100232 5.994694 5.839509 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655639 7.380567 6.398137 42 H 11.915970 12.911136 12.735730 11.524922 10.406444 43 H 11.054727 12.213202 12.312599 11.262879 10.000598 44 H 7.088362 8.245446 8.554774 7.776726 6.540893 45 H 5.419383 6.517948 6.812129 6.091193 4.901674 46 H 6.433014 7.420055 7.299397 6.144408 4.914539 47 H 6.774083 7.930515 8.086626 7.124356 5.812859 48 H 7.825883 8.928167 8.927567 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415525 7.178347 7.192350 33 H 3.149596 3.674744 4.083367 4.072519 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039952 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335302 9.139568 10.509387 11.159064 10.518857 38 H 10.049184 10.624144 12.009240 12.842794 12.380987 39 H 8.133337 8.164111 9.446244 10.582456 10.566442 40 H 5.880826 6.106254 7.444974 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538566 5.212290 5.205248 37 H 9.142115 8.406977 9.278375 5.630295 6.814953 38 H 11.035554 9.153139 10.906497 7.019337 8.938880 39 H 9.428644 7.389033 9.489413 5.009772 8.078514 40 H 7.113405 6.462093 7.567494 2.739416 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958000 4.839483 6.929729 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599780 3.785860 2.555352 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801065 10.081903 7.314866 5.415129 42 H 11.087598 12.242184 13.914313 11.557604 9.474960 43 H 9.723906 11.167459 13.133746 11.531379 9.223005 44 H 6.023365 7.103467 9.054755 8.290121 6.096452 45 H 4.826322 5.526158 7.338621 6.660479 4.587243 46 H 5.802897 6.868020 8.444692 6.372254 4.036942 47 H 5.371058 6.958149 8.858613 7.544363 5.157881 48 H 6.700404 8.105631 9.917238 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762062 4.404351 47 H 4.891466 6.869916 5.981673 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509593460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000018 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2517 512. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000142 0.000000707 0.000000208 2 9 0.000000298 0.000001120 0.000000651 3 9 -0.000000373 0.000000439 -0.000000092 4 8 -0.000000139 -0.000000015 -0.000000147 5 7 0.000000696 -0.000000098 0.000000340 6 7 0.000000673 -0.000000553 0.000000129 7 7 0.000001087 -0.000000389 0.000000512 8 7 -0.000000443 0.000000185 -0.000000264 9 7 -0.000000497 -0.000002058 -0.000001202 10 6 0.000000919 -0.000000800 0.000000334 11 6 0.000000857 -0.000000194 0.000000596 12 6 0.000000403 0.000000163 0.000000498 13 6 -0.000000051 0.000000451 0.000000066 14 6 -0.000000247 0.000000692 0.000000178 15 6 -0.000000519 0.000000780 -0.000000062 16 6 0.000000310 0.000000312 0.000000139 17 6 -0.000000089 0.000000199 0.000000156 18 6 -0.000000145 -0.000000085 -0.000000232 19 6 -0.000000270 -0.000001860 -0.000000875 20 6 -0.000000205 -0.000000572 -0.000000234 21 6 -0.000000099 -0.000000654 -0.000000326 22 6 -0.000000098 -0.000001132 -0.000000542 23 6 -0.000000417 -0.000001283 -0.000000805 24 6 -0.000000449 -0.000001169 -0.000000818 25 6 -0.000000361 -0.000000817 -0.000000605 26 6 -0.000000014 0.000000549 0.000000333 27 6 -0.000000208 0.000000414 0.000000066 28 6 -0.000000173 0.000000543 0.000000184 29 6 -0.000000132 0.000001001 0.000000343 30 6 0.000000130 0.000001147 0.000000480 31 6 0.000000240 0.000000902 0.000000556 32 1 0.000000979 -0.000001075 0.000000187 33 1 0.000000856 0.000000214 0.000000641 34 1 -0.000000127 -0.000000185 -0.000000144 35 1 -0.000000064 0.000000856 0.000000369 36 1 0.000000032 0.000000190 0.000000116 37 1 0.000000077 -0.000000504 -0.000000174 38 1 -0.000000023 -0.000001246 -0.000000523 39 1 -0.000000614 -0.000001349 -0.000000953 40 1 -0.000000534 -0.000000590 -0.000000604 41 1 -0.000000264 0.000000096 -0.000000179 42 1 -0.000000094 0.000001122 0.000000398 43 1 0.000000233 0.000001429 0.000000749 44 1 0.000000675 0.000000473 0.000000560 45 1 0.000000524 0.000000028 0.000000348 46 1 -0.000000797 0.000000551 -0.000000287 47 1 -0.000000764 0.000001040 -0.000000066 48 1 -0.000000638 0.000001028 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000618 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 0.000000038 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= 3.50D-11 DEPred=-1.30D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.80508920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.832753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695879 2 9 0 -1.993770 10.815511 2.800092 3 9 0 2.388011 9.358653 -0.035173 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111584 11.204814 5.090109 6 7 0 2.123537 10.932247 5.938794 7 7 0 2.689368 12.625412 4.551744 8 7 0 -0.489882 7.380824 6.490544 9 7 0 3.765742 4.211892 11.969808 10 6 0 3.042726 11.808919 5.576660 11 6 0 1.465896 12.211277 4.272132 12 6 0 -0.110285 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366636 7.119360 3.456406 16 6 0 -1.476255 7.894441 5.808790 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980459 4.691924 11.259663 20 6 0 0.122771 6.436820 8.679322 21 6 0 -0.115453 6.359796 10.059217 22 6 0 0.815430 5.786069 10.908556 23 6 0 2.015122 5.281611 10.386989 24 6 0 2.268601 5.359677 9.011268 25 6 0 1.327915 5.932771 8.170684 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185955 9.288722 1.978979 28 6 0 1.300803 9.718922 0.666419 29 6 0 0.337349 10.504866 0.054685 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000725 11.864046 6.076396 33 1 0 0.809910 12.608173 3.509856 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977886 4.142842 36 1 0 -2.733966 7.070134 8.957617 37 1 0 -1.029335 6.766367 10.479665 38 1 0 0.623679 5.733471 11.974790 39 1 0 3.196912 4.969009 8.608383 40 1 0 1.518706 5.986852 7.104740 41 1 0 1.958576 8.674417 2.424219 42 1 0 0.461078 10.822335 -0.974529 43 1 0 -1.567675 11.481684 0.370863 44 1 0 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6.334364 9.519322 4.972454 5.920378 18 C 2.540604 6.347050 8.769553 4.067626 5.338467 19 C 8.183046 11.567438 12.235304 7.969155 9.163724 20 C 3.979620 7.630073 9.466300 4.743875 6.049295 21 C 4.695145 8.722177 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619017 6.954017 7.956433 23 C 6.759137 10.210596 11.197444 6.756147 7.997353 24 C 6.292586 9.301217 9.891620 5.598234 7.133008 25 C 4.977817 7.982355 8.955253 4.460300 6.109925 26 C 5.261051 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621597 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000486 6.911408 6.799199 4.784353 3.123217 33 H 6.770908 3.402649 5.061326 4.301729 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242183 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447639 7.245057 10.599162 6.036191 6.844081 37 H 4.418990 8.735076 11.356056 6.572383 7.302785 38 H 6.765740 10.809868 12.668623 7.976311 8.807524 39 H 7.118184 9.739661 9.728018 5.785091 7.457353 40 H 4.922085 7.360939 7.943745 3.609391 5.608174 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146271 2.310780 6.150719 3.359431 2.072050 45 H 3.494613 3.840856 6.765599 2.718808 2.043684 46 H 4.204257 4.648605 5.471178 2.622918 5.177453 47 H 3.462104 4.386235 6.569879 3.940319 5.954645 48 H 4.608888 3.467645 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432128 0.000000 9 N 9.177862 11.268255 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955396 0.000000 11 C 2.201402 1.321580 5.663894 11.337269 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925860 3.169078 10.357253 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245459 10.393322 6.482126 1.162500 9.107800 20 C 5.632266 7.869116 2.461145 5.389698 6.856536 21 C 6.549677 8.800978 3.730700 4.829857 7.730482 22 C 7.272746 9.523514 4.875030 3.508366 8.346537 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365114 8.535532 4.248331 3.508817 7.347688 25 C 5.532550 7.729277 2.867772 4.830918 6.648206 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388663 4.473574 5.177134 11.499833 4.768888 28 C 5.472384 5.046935 6.526384 12.812880 5.613631 29 C 6.164078 5.500205 7.201682 13.904156 6.285844 30 C 5.905938 5.406414 6.683359 13.777531 6.192897 31 C 4.901069 4.857244 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358958 9.661417 1.081913 33 H 3.230183 2.148998 6.156227 12.280279 3.145784 34 H 3.255720 5.040978 1.904534 8.155327 4.397423 35 H 5.083012 6.122874 3.320554 10.940878 6.138148 36 H 6.901054 8.926667 3.349461 7.712914 8.201044 37 H 6.922043 9.126741 4.072058 5.633705 8.127021 38 H 8.106176 10.337675 5.833588 3.491102 9.148711 39 H 6.621106 8.679540 4.888205 3.492273 7.483280 40 H 5.116853 7.208239 2.520877 5.645223 6.209197 41 H 4.180580 4.546513 4.919688 10.691036 4.575846 42 H 7.111250 6.225436 8.275000 14.905523 7.110298 43 H 6.702893 6.075384 7.445078 14.691179 6.961552 44 H 3.259875 3.955162 4.079744 10.964755 4.116326 45 H 2.521520 4.186220 2.760636 9.208588 3.749924 46 H 5.635318 6.960766 2.985407 9.629143 6.663781 47 H 6.634473 7.915124 3.468624 10.540267 7.739108 48 H 6.076571 6.932349 4.175692 11.318298 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782706 4.811487 3.912241 4.669199 18 C 6.670126 4.379779 4.263667 3.667412 4.342863 19 C 10.375942 8.958930 8.918264 8.913416 9.256377 20 C 7.387263 5.359610 5.275726 4.929671 5.473851 21 C 8.380385 6.405422 6.522583 6.142143 6.763099 22 C 9.260050 7.483843 7.588118 7.339694 7.878681 23 C 9.258153 7.670880 7.619603 7.537170 7.927584 24 C 8.369479 6.824740 6.587482 6.593315 6.867891 25 C 7.391710 5.626506 5.332379 5.231774 5.558149 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399751 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125513 5.740501 5.870767 4.948528 5.668804 37 H 8.625932 6.561971 6.816672 6.309087 7.040210 38 H 10.099616 8.346825 8.550955 8.270922 8.856913 39 H 8.616840 7.279904 6.927665 7.069042 7.210606 40 H 6.838854 5.136535 4.613816 4.607241 4.787287 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423374 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896950 11.845201 8.738797 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760305 32 H 6.769541 7.948964 7.063355 8.907667 7.160205 33 H 5.721094 7.615804 7.214211 11.288835 8.079674 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603783 2.939299 37 H 4.825905 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033665 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662184 13.614416 9.866040 44 H 3.376299 5.132747 5.001089 9.872150 6.121536 45 H 2.554505 3.921223 3.532264 8.118612 4.475736 46 H 2.763839 4.791492 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579092 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029664 9.069748 9.021350 7.911981 6.702074 27 C 8.692670 9.599126 9.350887 8.127891 7.044130 28 C 10.075424 10.981999 10.709317 9.464468 8.405336 29 C 10.838694 11.844920 11.698454 10.508239 9.367749 30 C 10.322949 11.429222 11.445690 10.350145 9.120508 31 C 8.969668 10.099873 10.177890 9.134799 7.873267 32 H 7.943711 8.392716 8.114942 7.343061 6.834470 33 H 9.099046 10.063890 10.120573 9.215965 8.157980 34 H 5.100225 5.994688 5.839508 4.721676 3.527334 35 H 6.800813 8.069977 8.397360 7.540808 6.166302 36 H 2.928261 4.248905 5.272168 5.287174 4.290889 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655636 7.380571 6.398142 42 H 11.915963 12.911129 12.735728 11.524926 10.406448 43 H 11.054722 12.213197 12.312600 11.262885 10.000604 44 H 7.088354 8.245442 8.554780 7.776743 6.540910 45 H 5.419372 6.517942 6.812136 6.091212 4.901694 46 H 6.433013 7.420053 7.299390 6.144397 4.914528 47 H 6.774090 7.930519 8.086622 7.124345 5.812848 48 H 7.825883 8.928165 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178349 7.192352 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335289 9.139554 10.509374 11.159051 10.518845 38 H 10.049175 10.624133 12.009229 12.842784 12.380979 39 H 8.133349 8.164120 9.446253 10.582465 10.566453 40 H 5.880840 6.106267 7.444985 8.456437 8.301210 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923649 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028785 4.975164 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851140 8.754375 8.538561 5.212288 5.205248 37 H 9.142104 8.406939 9.278349 5.630282 6.814948 38 H 11.035546 9.153111 10.906480 7.019328 8.938878 39 H 9.428655 7.389087 9.489445 5.009785 8.078517 40 H 7.113418 6.462145 7.567527 2.739436 5.624333 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958002 4.839484 6.929728 6.060680 43 H 2.135774 7.981628 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675754 3.642079 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406777 6.246588 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725862 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305357 0.000000 38 H 4.707842 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763598 4.300033 4.958091 2.472513 0.000000 41 H 8.202376 8.801050 10.081891 7.314876 5.415142 42 H 11.087598 12.242172 13.914303 11.557612 9.474970 43 H 9.723906 11.167449 13.133739 11.531390 9.223016 44 H 6.023362 7.103448 9.054745 8.290146 6.096479 45 H 4.826317 5.526134 7.338609 6.660507 4.587275 46 H 5.802899 6.868022 8.444692 6.372239 4.036924 47 H 5.371065 6.958161 8.858620 7.544347 5.157861 48 H 6.700407 8.105633 9.917238 8.081457 5.697080 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392857 6.056013 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508264757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000009 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2987 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000652 0.000000339 2 9 0.000000347 0.000001098 0.000000679 3 9 -0.000000415 0.000000432 -0.000000058 4 8 -0.000000131 -0.000000029 -0.000000079 5 7 0.000000747 -0.000000240 0.000000479 6 7 0.000000676 -0.000000546 0.000000219 7 7 0.000001023 -0.000000489 0.000000459 8 7 -0.000000090 -0.000000064 0.000000014 9 7 -0.000000453 -0.000002091 -0.000001168 10 6 0.000000869 -0.000000774 0.000000295 11 6 0.000000826 -0.000000055 0.000000524 12 6 0.000000542 0.000000225 0.000000356 13 6 0.000000123 0.000000255 0.000000262 14 6 -0.000000127 0.000000653 0.000000100 15 6 -0.000000632 0.000000829 -0.000000061 16 6 -0.000000217 0.000000460 0.000000096 17 6 0.000000008 0.000000204 0.000000009 18 6 -0.000000203 -0.000000050 -0.000000131 19 6 -0.000000338 -0.000001791 -0.000000930 20 6 -0.000000211 -0.000000507 -0.000000362 21 6 -0.000000093 -0.000000705 -0.000000418 22 6 -0.000000213 -0.000001085 -0.000000538 23 6 -0.000000300 -0.000001355 -0.000000772 24 6 -0.000000459 -0.000001142 -0.000000835 25 6 -0.000000459 -0.000000712 -0.000000571 26 6 -0.000000019 0.000000575 0.000000219 27 6 -0.000000093 0.000000362 -0.000000022 28 6 -0.000000212 0.000000626 0.000000057 29 6 -0.000000050 0.000000963 0.000000379 30 6 0.000000144 0.000001129 0.000000545 31 6 0.000000022 0.000001003 0.000000425 32 1 0.000000980 -0.000001114 0.000000185 33 1 0.000000887 0.000000236 0.000000668 34 1 -0.000000197 -0.000000091 -0.000000177 35 1 -0.000000033 0.000000974 0.000000354 36 1 0.000000009 0.000000214 0.000000029 37 1 0.000000099 -0.000000557 -0.000000161 38 1 -0.000000031 -0.000001265 -0.000000510 39 1 -0.000000589 -0.000001338 -0.000000952 40 1 -0.000000489 -0.000000619 -0.000000570 41 1 -0.000000315 0.000000108 -0.000000138 42 1 -0.000000092 0.000001117 0.000000407 43 1 0.000000239 0.000001425 0.000000752 44 1 0.000000574 0.000000452 0.000000594 45 1 0.000000497 0.000000030 0.000000353 46 1 -0.000000725 0.000000551 -0.000000260 47 1 -0.000000751 0.000001031 -0.000000065 48 1 -0.000000636 0.000001014 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000615 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 0.000000030 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -3.27D-11 DEPred=-4.83D-12 R= 6.77D+00 Trust test= 6.77D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.45376134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 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0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-4.216086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695877 2 9 0 -1.993768 10.815516 2.800096 3 9 0 2.388004 9.358648 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090109 6 7 0 2.123544 10.932239 5.938791 7 7 0 2.689379 12.625401 4.551740 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211905 11.969813 10 6 0 3.042736 11.808907 5.576656 11 6 0 1.465905 12.211271 4.272131 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691935 11.259668 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115465 6.359775 10.059214 22 6 0 0.815419 5.786051 10.908555 23 6 0 2.015123 5.281618 10.386992 24 6 0 2.268612 5.359704 9.011274 25 6 0 1.327925 5.932795 8.170689 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666416 29 6 0 0.337345 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864031 6.076389 33 1 0 0.809918 12.608169 3.509856 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977891 4.142845 36 1 0 -2.733970 7.070127 8.957614 37 1 0 -1.029357 6.766326 10.479660 38 1 0 0.623659 5.733438 11.974786 39 1 0 3.196933 4.969056 8.608392 40 1 0 1.518725 5.986892 7.104747 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461073 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084261 4.839889 45 1 0 -0.250783 10.109814 6.149149 46 1 0 -0.486058 6.498852 3.638390 47 1 0 -2.261374 6.517983 3.635955 48 1 0 -1.366075 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418595 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878010 5.595186 2.844825 0.000000 6 N 5.932559 5.178542 6.183400 3.081118 1.348558 7 N 7.627054 5.317500 5.639355 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342717 12.683193 13.134190 9.003075 10.162460 10 C 7.212740 5.836307 6.158337 4.061085 2.081102 11 C 6.590345 4.010530 5.247917 3.810309 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262861 17 C 1.713002 6.334365 9.519323 4.972457 5.920383 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163715 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695143 8.722181 10.823925 6.068079 7.047839 22 C 6.069150 9.946564 11.619025 6.954023 7.956442 23 C 6.759137 10.210594 11.197448 6.756147 7.997346 24 C 6.292587 9.301210 9.891618 5.598226 7.132987 25 C 4.977818 7.982348 8.955249 4.460291 6.109903 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835694 3.614952 2.350978 4.946039 5.142458 30 C 6.922925 2.342220 3.607779 4.796173 4.703925 31 C 5.602606 1.352604 4.066225 3.684738 3.674167 32 H 8.000493 6.911408 6.799198 4.784350 3.123217 33 H 6.770914 3.402649 5.061325 4.301728 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245058 10.599163 6.036193 6.844087 37 H 4.418988 8.735086 11.356069 6.572397 7.302812 38 H 6.765738 10.809874 12.668635 7.976321 8.807541 39 H 7.118186 9.739650 9.728010 5.785077 7.457319 40 H 4.922088 7.360927 7.943735 3.609372 5.608137 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364790 2.554701 4.507724 5.765582 5.433817 44 H 4.146277 2.310779 6.150719 3.359431 2.072050 45 H 3.494620 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386235 6.569878 3.940319 5.954645 48 H 4.608884 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177850 11.268242 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955383 0.000000 11 C 2.201402 1.321580 5.663891 11.337259 2.085684 12 C 2.431923 3.599884 3.369580 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169080 10.357259 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755987 7.346729 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245449 10.393311 6.482126 1.162500 9.107788 20 C 5.632263 7.869113 2.461145 5.389699 6.856534 21 C 6.549692 8.800994 3.730702 4.829858 7.730498 22 C 7.272756 9.523525 4.875031 3.508366 8.346549 23 C 7.192201 9.404038 5.085669 2.591194 8.173177 24 C 6.365087 8.535504 4.248330 3.508818 7.347659 25 C 5.532523 7.729251 2.867770 4.830918 6.648178 26 C 4.016761 4.363156 4.421263 11.334530 4.646426 27 C 4.388664 4.473573 5.177136 11.499835 4.768888 28 C 5.472385 5.046933 6.526385 12.812883 5.613631 29 C 6.164079 5.500204 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358954 9.661402 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255716 5.040974 1.904535 8.155327 4.397419 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901061 8.926674 3.349461 7.712916 8.201051 37 H 6.922074 9.126773 4.072062 5.633705 8.127055 38 H 8.106197 10.337697 5.833590 3.491102 9.148734 39 H 6.621064 8.679497 4.888203 3.492274 7.483233 40 H 5.116808 7.208196 2.520874 5.645222 6.209150 41 H 4.180580 4.546511 4.919689 10.691038 4.575845 42 H 7.111251 6.225435 8.275001 14.905524 7.110297 43 H 6.702894 6.075384 7.445077 14.691177 6.961552 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635316 6.960762 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540273 7.739107 48 H 6.076572 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479210 17 C 7.207147 4.782711 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375933 8.958924 8.918263 8.913417 9.256382 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380398 6.405432 6.522590 6.142145 6.763098 22 C 9.260060 7.483849 7.588123 7.339696 7.878682 23 C 9.258146 7.670875 7.619601 7.537171 7.927589 24 C 8.369456 6.824725 6.587474 6.593314 6.867899 25 C 7.391688 5.626490 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740506 5.870769 4.948528 5.668801 37 H 8.625960 6.561993 6.816686 6.309091 7.040206 38 H 10.099634 8.346838 8.550963 8.270924 8.856912 39 H 8.616804 7.279880 6.927652 7.069040 7.210617 40 H 6.838817 5.136507 4.613800 4.607239 4.787299 41 H 4.020807 3.824281 2.724741 3.859921 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056875 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896817 9.538314 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853193 6.606903 11.479461 7.760305 32 H 6.769541 7.948970 7.063356 8.907653 7.160202 33 H 5.721094 7.615809 7.214212 11.288827 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939299 37 H 4.825908 2.737477 2.728303 4.581502 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777075 8.662184 13.614415 9.866040 44 H 3.376300 5.132751 5.001089 9.872143 6.121533 45 H 2.554506 3.921228 3.532265 8.118605 4.475734 46 H 2.763839 4.791490 4.182293 8.565371 5.077944 47 H 2.689287 4.480344 4.393032 9.430392 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021350 7.911975 6.702067 27 C 8.692678 9.599133 9.350889 8.127886 7.044125 28 C 10.075431 10.982006 10.709319 9.464464 8.405331 29 C 10.838701 11.844926 11.698455 10.508235 9.367744 30 C 10.322955 11.429227 11.445690 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134793 7.873260 32 H 7.943729 8.392729 8.114931 7.343028 6.834439 33 H 9.099058 10.063899 10.120567 9.215945 8.157960 34 H 5.100232 5.994694 5.839509 4.721669 3.527325 35 H 6.800814 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243324 9.035124 8.655639 7.380567 6.398137 42 H 11.915970 12.911135 12.735729 11.524922 10.406444 43 H 11.054728 12.213202 12.312599 11.262879 10.000598 44 H 7.088363 8.245448 8.554775 7.776728 6.540894 45 H 5.419383 6.517948 6.812130 6.091195 4.901676 46 H 6.433013 7.420055 7.299397 6.144408 4.914538 47 H 6.774084 7.930516 8.086626 7.124355 5.812859 48 H 7.825883 8.928167 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178349 7.192351 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100735 36 H 7.294786 8.305981 9.593718 10.024598 9.210832 37 H 8.335302 9.139568 10.509387 11.159063 10.518857 38 H 10.049184 10.624144 12.009239 12.842794 12.380987 39 H 8.133337 8.164111 9.446244 10.582456 10.566443 40 H 5.880826 6.106254 7.444974 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437748 5.220765 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829670 7.117551 4.765313 3.473882 0.000000 36 H 7.851140 8.754383 8.538567 5.212290 5.205248 37 H 9.142115 8.406975 9.278375 5.630295 6.814952 38 H 11.035555 9.153136 10.906497 7.019336 8.938880 39 H 9.428644 7.389034 9.489413 5.009773 8.078514 40 H 7.113406 6.462094 7.567494 2.739417 5.624330 41 H 3.368912 5.261415 4.239395 3.170842 4.520486 42 H 3.389608 7.958002 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599780 3.785860 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512086 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305347 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801064 10.081902 7.314866 5.415129 42 H 11.087599 12.242184 13.914313 11.557604 9.474960 43 H 9.723906 11.167459 13.133747 11.531380 9.223005 44 H 6.023367 7.103468 9.054756 8.290123 6.096454 45 H 4.826323 5.526158 7.338622 6.660482 4.587245 46 H 5.802896 6.868020 8.444692 6.372253 4.036941 47 H 5.371058 6.958150 8.858614 7.544363 5.157880 48 H 6.700404 8.105631 9.917238 8.081468 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869915 5.981672 4.903237 4.822848 48 H 3.550730 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509090389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2630 496. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000044 0.000000696 0.000000201 2 9 0.000000328 0.000001106 0.000000647 3 9 -0.000000360 0.000000435 -0.000000102 4 8 -0.000000160 -0.000000019 -0.000000121 5 7 0.000000677 -0.000000100 0.000000345 6 7 0.000000680 -0.000000570 0.000000181 7 7 0.000001040 -0.000000446 0.000000512 8 7 -0.000000402 0.000000185 -0.000000314 9 7 -0.000000455 -0.000002089 -0.000001166 10 6 0.000000942 -0.000000746 0.000000299 11 6 0.000000870 -0.000000143 0.000000571 12 6 0.000000426 0.000000161 0.000000462 13 6 -0.000000047 0.000000392 0.000000066 14 6 -0.000000224 0.000000687 0.000000216 15 6 -0.000000558 0.000000801 -0.000000061 16 6 0.000000154 0.000000346 0.000000099 17 6 -0.000000141 0.000000228 0.000000128 18 6 -0.000000108 -0.000000110 -0.000000170 19 6 -0.000000473 -0.000001725 -0.000001054 20 6 -0.000000188 -0.000000559 -0.000000274 21 6 -0.000000070 -0.000000688 -0.000000263 22 6 0.000000006 -0.000001167 -0.000000579 23 6 -0.000000356 -0.000001326 -0.000000762 24 6 -0.000000473 -0.000001185 -0.000000679 25 6 -0.000000318 -0.000000824 -0.000000594 26 6 0.000000003 0.000000564 0.000000257 27 6 -0.000000252 0.000000425 0.000000099 28 6 -0.000000179 0.000000549 0.000000182 29 6 -0.000000105 0.000000999 0.000000325 30 6 0.000000102 0.000001147 0.000000536 31 6 0.000000240 0.000000877 0.000000570 32 1 0.000000970 -0.000001086 0.000000193 33 1 0.000000880 0.000000208 0.000000671 34 1 -0.000000119 -0.000000168 -0.000000157 35 1 -0.000000028 0.000000868 0.000000373 36 1 0.000000004 0.000000187 0.000000138 37 1 0.000000068 -0.000000492 -0.000000167 38 1 -0.000000027 -0.000001227 -0.000000553 39 1 -0.000000645 -0.000001350 -0.000000962 40 1 -0.000000533 -0.000000610 -0.000000615 41 1 -0.000000278 0.000000104 -0.000000174 42 1 -0.000000091 0.000001124 0.000000386 43 1 0.000000229 0.000001432 0.000000738 44 1 0.000000667 0.000000467 0.000000583 45 1 0.000000520 0.000000044 0.000000343 46 1 -0.000000784 0.000000550 -0.000000287 47 1 -0.000000749 0.000001035 -0.000000075 48 1 -0.000000636 0.000001013 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000617 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 0.000000042 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= -9.09D-13 DEPred=-4.22D-12 R= 2.16D-01 Trust test= 2.16D-01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.01650563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57804 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 0.00000 0.00000 0.00000 0.00000 -1.05474 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00001 -0.00001 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86643 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10478 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87565 -0.00000 0.00000 -0.00003 -0.00003 2.87563 D74 -0.26696 -0.00000 0.00000 -0.00003 -0.00003 -0.26699 D75 -0.28149 -0.00000 0.00000 -0.00003 -0.00003 -0.28152 D76 2.85908 -0.00000 0.00000 -0.00003 -0.00003 2.85905 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.665481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976954 6.695879 2 9 0 -1.993771 10.815508 2.800090 3 9 0 2.388015 9.358656 -0.035170 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111581 11.204816 5.090110 6 7 0 2.123534 10.932249 5.938795 7 7 0 2.689364 12.625416 4.551748 8 7 0 -0.489882 7.380823 6.490543 9 7 0 3.765741 4.211887 11.969806 10 6 0 3.042722 11.808922 5.576663 11 6 0 1.465893 12.211280 4.272134 12 6 0 -0.110287 10.434042 5.116552 13 6 0 -0.055153 9.193705 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366633 7.119359 3.456405 16 6 0 -1.476255 7.894440 5.808790 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980459 4.691921 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115446 6.359808 10.059218 22 6 0 0.815436 5.786079 10.908557 23 6 0 2.015122 5.281609 10.386988 24 6 0 2.268595 5.359663 9.011265 25 6 0 1.327909 5.932758 8.170681 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288724 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337351 10.504867 0.054685 30 6 0 -0.781143 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000720 11.864050 6.076400 33 1 0 0.809906 12.608175 3.509858 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977883 4.142841 36 1 0 -2.733964 7.070135 8.957618 37 1 0 -1.029323 6.766390 10.479668 38 1 0 0.623691 5.733492 11.974792 39 1 0 3.196901 4.968985 8.608378 40 1 0 1.518696 5.986831 7.104736 41 1 0 1.958579 8.674420 2.424221 42 1 0 0.461080 10.822336 -0.974528 43 1 0 -1.567675 11.481682 0.370861 44 1 0 -0.941768 11.084260 4.839885 45 1 0 -0.250791 10.109816 6.149148 46 1 0 -0.486049 6.498849 3.638393 47 1 0 -2.261364 6.517977 3.635951 48 1 0 -1.366063 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441702 3.878010 5.595184 2.844825 0.000000 6 N 5.932550 5.178542 6.183397 3.081119 1.348558 7 N 7.627044 5.317502 5.639356 4.497262 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342716 12.683197 13.134184 9.003075 10.162471 10 C 7.212730 5.836308 6.158337 4.061087 2.081102 11 C 6.590336 4.010532 5.247917 3.810311 1.344467 12 C 4.083889 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712529 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334364 9.519322 4.972454 5.920375 18 C 2.540604 6.347050 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969155 9.163726 20 C 3.979620 7.630074 9.466299 4.743874 6.049295 21 C 4.695145 8.722173 10.823912 6.068067 7.047817 22 C 6.069151 9.946559 11.619013 6.954013 7.956427 23 C 6.759136 10.210597 11.197443 6.756147 7.997354 24 C 6.292585 9.301221 9.891622 5.598238 7.133018 25 C 4.977816 7.982359 8.955255 4.460304 6.109935 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000483 6.911409 6.799199 4.784353 3.123217 33 H 6.770906 3.402651 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844079 37 H 4.418991 8.735069 11.356049 6.572376 7.302768 38 H 6.765741 10.809864 12.668617 7.976305 8.807512 39 H 7.118184 9.739667 9.728023 5.785098 7.457369 40 H 4.922083 7.360946 7.943751 3.609402 5.608193 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146270 2.310780 6.150718 3.359431 2.072049 45 H 3.494610 3.840856 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471180 2.622918 5.177454 47 H 3.462107 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268258 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031005 8.037034 2.305437 7.755985 7.346720 18 C 5.243597 7.367130 1.377548 6.858367 6.549688 19 C 8.245461 10.393324 6.482125 1.162500 9.107802 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549666 8.800967 3.730699 4.829857 7.730470 22 C 7.272737 9.523505 4.875029 3.508366 8.346528 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365126 8.535544 4.248332 3.508817 7.347701 25 C 5.532562 7.729288 2.867773 4.830918 6.648219 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046935 6.526384 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904156 6.285844 30 C 5.905938 5.406415 6.683359 13.777531 6.192898 31 C 4.901069 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358958 9.661420 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901050 8.926663 3.349461 7.712913 8.201040 37 H 6.922024 9.126722 4.072056 5.633705 8.127001 38 H 8.106162 10.337660 5.833587 3.491101 9.148695 39 H 6.621126 8.679561 4.888206 3.492273 7.483302 40 H 5.116875 7.208261 2.520879 5.645223 6.209220 41 H 4.180578 4.546513 4.919687 10.691035 4.575846 42 H 7.111250 6.225437 8.275000 14.905522 7.110298 43 H 6.702893 6.075386 7.445078 14.691179 6.961553 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635318 6.960767 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739108 48 H 6.076570 6.932350 4.175691 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782705 4.811486 3.912242 4.669200 18 C 6.670125 4.379779 4.263667 3.667412 4.342863 19 C 10.375944 8.958932 8.918264 8.913415 9.256375 20 C 7.387263 5.359610 5.275726 4.929671 5.473851 21 C 8.380376 6.405416 6.522579 6.142141 6.763100 22 C 9.260043 7.483838 7.588114 7.339693 7.878682 23 C 9.258154 7.670881 7.619603 7.537170 7.927583 24 C 8.369489 6.824748 6.587486 6.593315 6.867888 25 C 7.391721 5.626514 5.332384 5.231775 5.558145 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125511 5.740499 5.870766 4.948529 5.668806 37 H 8.625915 6.561959 6.816665 6.309085 7.040212 38 H 10.099603 8.346817 8.550950 8.270920 8.856914 39 H 8.616857 7.279917 6.927672 7.069043 7.210602 40 H 6.838873 5.136550 4.613825 4.607243 4.787281 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227198 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229712 6.544269 10.511036 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760305 32 H 6.769540 7.948961 7.063353 8.907670 7.160204 33 H 5.721094 7.615803 7.214210 11.288837 8.079674 34 H 2.422264 4.169644 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662184 13.614417 9.866040 44 H 3.376300 5.132747 5.001090 9.872152 6.121537 45 H 2.554505 3.921221 3.532264 8.118615 4.475737 46 H 2.763839 4.791492 4.182291 8.565360 5.077939 47 H 2.689289 4.480352 4.393033 9.430384 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069745 9.021349 7.911984 6.702078 27 C 8.692666 9.599122 9.350886 8.127894 7.044134 28 C 10.075419 10.981995 10.709316 9.464471 8.405339 29 C 10.838690 11.844916 11.698453 10.508242 9.367752 30 C 10.322946 11.429219 11.445689 10.350149 9.120511 31 C 8.969664 10.099870 10.177891 9.134803 7.873271 32 H 7.943699 8.392705 8.114943 7.343075 6.834483 33 H 9.099038 10.063884 10.120575 9.215974 8.157989 34 H 5.100221 5.994685 5.839508 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287172 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243312 9.035111 8.655635 7.380574 6.398145 42 H 11.915960 12.911125 12.735727 11.524928 10.406451 43 H 11.054719 12.213195 12.312600 11.262888 10.000607 44 H 7.088349 8.245439 8.554783 7.776751 6.540918 45 H 5.419366 6.517938 6.812139 6.091221 4.901704 46 H 6.433014 7.420053 7.299387 6.144392 4.914523 47 H 6.774093 7.930521 8.086621 7.124340 5.812843 48 H 7.825883 8.928165 8.927559 7.815995 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192352 33 H 3.149597 3.674745 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335282 9.139547 10.509367 11.159044 10.518838 38 H 10.049169 10.624127 12.009223 12.842779 12.380974 39 H 8.133355 8.164126 9.446258 10.582470 10.566458 40 H 5.880848 6.106274 7.444992 8.456444 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732268 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401824 48 H 2.662817 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765315 3.473883 0.000000 36 H 7.851140 8.754371 8.538559 5.212287 5.205248 37 H 9.142097 8.406917 9.278333 5.630275 6.814946 38 H 11.035542 9.153093 10.906469 7.019323 8.938877 39 H 9.428661 7.389111 9.489461 5.009791 8.078518 40 H 7.113425 6.462169 7.567544 2.739447 5.624335 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958003 4.839485 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512084 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305363 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801043 10.081885 7.314881 5.415150 42 H 11.087599 12.242165 13.914298 11.557618 9.474976 43 H 9.723907 11.167442 13.133734 11.531395 9.223022 44 H 6.023362 7.103437 9.054738 8.290157 6.096492 45 H 4.826314 5.526121 7.338601 6.660521 4.587291 46 H 5.802899 6.868025 8.444693 6.372233 4.036916 47 H 5.371067 6.958167 8.858624 7.544340 5.157852 48 H 6.700409 8.105635 9.917238 8.081453 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392858 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508095175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2121 319. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000064 0.000000646 0.000000325 2 9 0.000000323 0.000001109 0.000000699 3 9 -0.000000404 0.000000426 -0.000000062 4 8 -0.000000127 -0.000000030 -0.000000070 5 7 0.000000686 -0.000000194 0.000000439 6 7 0.000000738 -0.000000582 0.000000321 7 7 0.000000950 -0.000000541 0.000000440 8 7 0.000000008 -0.000000100 0.000000052 9 7 -0.000000406 -0.000002129 -0.000001125 10 6 0.000000883 -0.000000730 0.000000258 11 6 0.000000868 -0.000000004 0.000000492 12 6 0.000000542 0.000000192 0.000000306 13 6 0.000000120 0.000000249 0.000000248 14 6 -0.000000098 0.000000621 0.000000123 15 6 -0.000000670 0.000000852 -0.000000064 16 6 -0.000000469 0.000000520 0.000000058 17 6 0.000000015 0.000000224 -0.000000035 18 6 -0.000000148 -0.000000093 -0.000000051 19 6 -0.000000395 -0.000001739 -0.000000985 20 6 -0.000000222 -0.000000475 -0.000000449 21 6 -0.000000066 -0.000000735 -0.000000382 22 6 -0.000000244 -0.000001058 -0.000000528 23 6 -0.000000278 -0.000001377 -0.000000747 24 6 -0.000000468 -0.000001143 -0.000000852 25 6 -0.000000460 -0.000000695 -0.000000561 26 6 0.000000009 0.000000569 0.000000166 27 6 -0.000000144 0.000000377 0.000000008 28 6 -0.000000248 0.000000654 0.000000037 29 6 -0.000000009 0.000000942 0.000000375 30 6 0.000000118 0.000001135 0.000000580 31 6 0.000000082 0.000000963 0.000000401 32 1 0.000000970 -0.000001128 0.000000193 33 1 0.000000916 0.000000228 0.000000709 34 1 -0.000000200 -0.000000085 -0.000000166 35 1 0.000000000 0.000000988 0.000000360 36 1 -0.000000025 0.000000215 0.000000042 37 1 0.000000094 -0.000000560 -0.000000159 38 1 -0.000000035 -0.000001258 -0.000000529 39 1 -0.000000597 -0.000001338 -0.000000959 40 1 -0.000000480 -0.000000635 -0.000000565 41 1 -0.000000322 0.000000112 -0.000000132 42 1 -0.000000094 0.000001120 0.000000407 43 1 0.000000236 0.000001430 0.000000743 44 1 0.000000579 0.000000446 0.000000632 45 1 0.000000492 0.000000039 0.000000355 46 1 -0.000000714 0.000000550 -0.000000259 47 1 -0.000000736 0.000001025 -0.000000073 48 1 -0.000000636 0.000000997 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000034 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= 1.27D-11 DEPred=-9.67D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.57703548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 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3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.328489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090109 6 7 0 2.123541 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551743 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042732 11.808911 5.576657 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366639 7.119362 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327919 5.932782 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504868 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864036 6.076391 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070128 8.957615 37 1 0 -1.029345 6.766349 10.479663 38 1 0 0.623670 5.733458 11.974789 39 1 0 3.196922 4.969031 8.608388 40 1 0 1.518715 5.986869 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822338 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839889 45 1 0 -0.250785 10.109814 6.149149 46 1 0 -0.486055 6.498851 3.638391 47 1 0 -2.261371 6.517981 3.635953 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441708 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178542 6.183398 3.081118 1.348558 7 N 7.627051 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212738 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823921 6.068075 7.047830 22 C 6.069150 9.946561 11.619022 6.954020 7.956436 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292587 9.301213 9.891620 5.598231 7.132997 25 C 4.977818 7.982351 8.955252 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799197 4.784351 3.123217 33 H 6.770911 3.402649 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844085 37 H 4.418989 8.735079 11.356063 6.572390 7.302795 38 H 6.765739 10.809869 12.668629 7.976315 8.807529 39 H 7.118185 9.739656 9.728016 5.785084 7.457336 40 H 4.922086 7.360934 7.943742 3.609382 5.608157 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146275 2.310779 6.150719 3.359431 2.072050 45 H 3.494617 3.840855 6.765599 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569879 3.940319 5.954645 48 H 4.608885 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031012 8.037040 2.305437 7.755986 7.346727 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245452 10.393314 6.482126 1.162500 9.107792 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549683 8.800984 3.730701 4.829858 7.730488 22 C 7.272749 9.523517 4.875030 3.508366 8.346541 23 C 7.192204 9.404041 5.085669 2.591194 8.173180 24 C 6.365100 8.535518 4.248330 3.508818 7.347673 25 C 5.532536 7.729264 2.867771 4.830918 6.648192 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138147 36 H 6.901058 8.926671 3.349461 7.712915 8.201049 37 H 6.922056 9.126754 4.072060 5.633705 8.127035 38 H 8.106184 10.337683 5.833588 3.491102 9.148720 39 H 6.621085 8.679519 4.888204 3.492273 7.483256 40 H 5.116831 7.208219 2.520876 5.645223 6.209174 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629149 6.663779 47 H 6.634472 7.915123 3.468625 10.540271 7.739107 48 H 6.076571 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380389 6.405425 6.522586 6.142143 6.763099 22 C 9.260053 7.483844 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619602 7.537170 7.927588 24 C 8.369467 6.824732 6.587478 6.593315 6.867896 25 C 7.391700 5.626498 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125516 5.740504 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099622 8.346829 8.550958 8.270923 8.856913 39 H 8.616822 7.279892 6.927659 7.069042 7.210613 40 H 6.838837 5.136522 4.613809 4.607241 4.787294 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948968 7.063355 8.907658 7.160202 33 H 5.721094 7.615806 7.214211 11.288829 8.079672 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132749 5.001089 9.872145 6.121533 45 H 2.554505 3.921226 3.532264 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430390 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599129 9.350889 8.127889 7.044129 28 C 10.075427 10.982002 10.709318 9.464467 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322951 11.429224 11.445689 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134797 7.873264 32 H 7.943718 8.392720 8.114935 7.343044 6.834454 33 H 9.099050 10.063892 10.120569 9.215955 8.157970 34 H 5.100228 5.994691 5.839508 4.721672 3.527330 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272168 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380570 6.398140 42 H 11.915966 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245443 8.554776 7.776735 6.540902 45 H 5.419376 6.517943 6.812132 6.091203 4.901685 46 H 6.433014 7.420055 7.299394 6.144403 4.914534 47 H 6.774087 7.930518 8.086625 7.124351 5.812854 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997051 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210832 37 H 8.335295 9.139561 10.509380 11.159056 10.518849 38 H 10.049178 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880834 6.106262 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851140 8.754380 8.538564 5.212289 5.205248 37 H 9.142108 8.406954 9.278358 5.630288 6.814950 38 H 11.035549 9.153121 10.906485 7.019331 8.938879 39 H 9.428650 7.389060 9.489430 5.009779 8.078516 40 H 7.113413 6.462120 7.567512 2.739428 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406775 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081896 7.314872 5.415138 42 H 11.087599 12.242177 13.914307 11.557610 9.474967 43 H 9.723906 11.167452 13.133741 11.531385 9.223012 44 H 6.023364 7.103455 9.054748 8.290134 6.096467 45 H 4.826320 5.526143 7.338613 6.660494 4.587261 46 H 5.802897 6.868022 8.444693 6.372247 4.036933 47 H 5.371061 6.958156 8.858618 7.544356 5.157871 48 H 6.700405 8.105633 9.917238 8.081464 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404352 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509120466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2386 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3140 760. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000691 0.000000200 2 9 0.000000318 0.000001113 0.000000654 3 9 -0.000000354 0.000000430 -0.000000103 4 8 -0.000000144 -0.000000029 -0.000000119 5 7 0.000000643 -0.000000065 0.000000323 6 7 0.000000711 -0.000000586 0.000000223 7 7 0.000001012 -0.000000454 0.000000492 8 7 -0.000000342 0.000000163 -0.000000281 9 7 -0.000000490 -0.000002072 -0.000001197 10 6 0.000000939 -0.000000740 0.000000290 11 6 0.000000894 -0.000000141 0.000000565 12 6 0.000000421 0.000000154 0.000000439 13 6 -0.000000044 0.000000405 0.000000067 14 6 -0.000000220 0.000000661 0.000000219 15 6 -0.000000570 0.000000811 -0.000000062 16 6 0.000000026 0.000000375 0.000000093 17 6 -0.000000129 0.000000230 0.000000118 18 6 -0.000000093 -0.000000122 -0.000000154 19 6 -0.000000295 -0.000001824 -0.000000896 20 6 -0.000000197 -0.000000544 -0.000000319 21 6 -0.000000068 -0.000000696 -0.000000274 22 6 -0.000000099 -0.000001118 -0.000000542 23 6 -0.000000422 -0.000001287 -0.000000829 24 6 -0.000000462 -0.000001174 -0.000000782 25 6 -0.000000347 -0.000000799 -0.000000588 26 6 0.000000015 0.000000556 0.000000242 27 6 -0.000000266 0.000000425 0.000000112 28 6 -0.000000189 0.000000558 0.000000170 29 6 -0.000000089 0.000000988 0.000000322 30 6 0.000000081 0.000001153 0.000000555 31 6 0.000000255 0.000000870 0.000000553 32 1 0.000000971 -0.000001092 0.000000198 33 1 0.000000889 0.000000209 0.000000685 34 1 -0.000000122 -0.000000163 -0.000000152 35 1 -0.000000017 0.000000877 0.000000374 36 1 -0.000000013 0.000000190 0.000000134 37 1 0.000000070 -0.000000509 -0.000000165 38 1 -0.000000023 -0.000001240 -0.000000538 39 1 -0.000000621 -0.000001352 -0.000000956 40 1 -0.000000520 -0.000000612 -0.000000604 41 1 -0.000000280 0.000000104 -0.000000173 42 1 -0.000000093 0.000001127 0.000000385 43 1 0.000000230 0.000001434 0.000000735 44 1 0.000000673 0.000000464 0.000000603 45 1 0.000000517 0.000000040 0.000000344 46 1 -0.000000780 0.000000550 -0.000000286 47 1 -0.000000744 0.000001032 -0.000000077 48 1 -0.000000637 0.000001007 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000032 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -6.82D-12 DEPred=-4.33D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.42063527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 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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=-3.966697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976954 6.695878 2 9 0 -1.993771 10.815508 2.800091 3 9 0 2.388014 9.358657 -0.035170 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111581 11.204815 5.090110 6 7 0 2.123534 10.932249 5.938795 7 7 0 2.689364 12.625415 4.551747 8 7 0 -0.489882 7.380823 6.490543 9 7 0 3.765741 4.211888 11.969806 10 6 0 3.042722 11.808922 5.576662 11 6 0 1.465893 12.211279 4.272134 12 6 0 -0.110287 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366634 7.119359 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980459 4.691922 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115446 6.359807 10.059218 22 6 0 0.815436 5.786079 10.908557 23 6 0 2.015122 5.281609 10.386988 24 6 0 2.268595 5.359664 9.011265 25 6 0 1.327910 5.932759 8.170682 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288724 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337350 10.504867 0.054685 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000721 11.864050 6.076398 33 1 0 0.809906 12.608175 3.509858 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977883 4.142841 36 1 0 -2.733964 7.070135 8.957618 37 1 0 -1.029324 6.766389 10.479668 38 1 0 0.623690 5.733491 11.974792 39 1 0 3.196902 4.968986 8.608379 40 1 0 1.518696 5.986832 7.104736 41 1 0 1.958578 8.674420 2.424220 42 1 0 0.461080 10.822337 -0.974528 43 1 0 -1.567675 11.481682 0.370862 44 1 0 -0.941768 11.084260 4.839886 45 1 0 -0.250790 10.109816 6.149148 46 1 0 -0.486049 6.498849 3.638393 47 1 0 -2.261365 6.517977 3.635951 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441702 3.878010 5.595184 2.844826 0.000000 6 N 5.932551 5.178542 6.183397 3.081119 1.348558 7 N 7.627044 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134185 9.003076 10.162471 10 C 7.212731 5.836308 6.158337 4.061087 2.081102 11 C 6.590336 4.010531 5.247917 3.810311 1.344467 12 C 4.083889 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712529 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920375 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235303 7.969155 9.163725 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722173 10.823912 6.068067 7.047818 22 C 6.069151 9.946558 11.619013 6.954013 7.956427 23 C 6.759136 10.210596 11.197444 6.756147 7.997354 24 C 6.292586 9.301220 9.891623 5.598238 7.133018 25 C 4.977816 7.982359 8.955255 4.460304 6.109934 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000484 6.911409 6.799198 4.784354 3.123217 33 H 6.770905 3.402650 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844079 37 H 4.418991 8.735069 11.356050 6.572376 7.302769 38 H 6.765740 10.809863 12.668617 7.976306 8.807512 39 H 7.118184 9.739667 9.728023 5.785098 7.457368 40 H 4.922083 7.360946 7.943751 3.609401 5.608192 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146269 2.310780 6.150718 3.359431 2.072049 45 H 3.494610 3.840856 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471180 2.622918 5.177453 47 H 3.462107 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268258 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983160 17 C 6.031006 8.037034 2.305437 7.755985 7.346721 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245461 10.393324 6.482126 1.162500 9.107802 20 C 5.632266 7.869115 2.461145 5.389698 6.856536 21 C 6.549667 8.800968 3.730699 4.829858 7.730471 22 C 7.272738 9.523505 4.875029 3.508366 8.346529 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365125 8.535543 4.248332 3.508817 7.347701 25 C 5.532561 7.729288 2.867773 4.830918 6.648219 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472383 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901051 8.926664 3.349461 7.712913 8.201041 37 H 6.922025 9.126723 4.072056 5.633706 8.127002 38 H 8.106163 10.337661 5.833587 3.491101 9.148696 39 H 6.621125 8.679560 4.888206 3.492273 7.483301 40 H 5.116874 7.208260 2.520879 5.645223 6.209219 41 H 4.180578 4.546513 4.919688 10.691035 4.575846 42 H 7.111249 6.225436 8.275000 14.905523 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955162 4.079744 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635318 6.960767 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076571 6.932350 4.175691 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782704 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375944 8.958931 8.918264 8.913416 9.256375 20 C 7.387263 5.359609 5.275726 4.929671 5.473851 21 C 8.380376 6.405416 6.522579 6.142141 6.763100 22 C 9.260043 7.483838 7.588114 7.339693 7.878682 23 C 9.258154 7.670880 7.619603 7.537170 7.927583 24 C 8.369488 6.824747 6.587486 6.593315 6.867888 25 C 7.391720 5.626513 5.332384 5.231775 5.558146 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860490 5.904853 34 H 4.399752 2.662406 1.921862 2.469287 3.061162 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125511 5.740499 5.870766 4.948529 5.668806 37 H 8.625915 6.561959 6.816665 6.309085 7.040212 38 H 10.099604 8.346816 8.550950 8.270920 8.856915 39 H 8.616857 7.279915 6.927671 7.069043 7.210602 40 H 6.838872 5.136549 4.613825 4.607243 4.787282 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158133 3.762425 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948962 7.063354 8.907670 7.160204 33 H 5.721093 7.615802 7.214210 11.288836 8.079673 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866040 44 H 3.376299 5.132746 5.001089 9.872151 6.121536 45 H 2.554505 3.921221 3.532263 8.118614 4.475737 46 H 2.763839 4.791492 4.182291 8.565361 5.077939 47 H 2.689289 4.480352 4.393033 9.430385 5.579092 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069745 9.021349 7.911984 6.702077 27 C 8.692666 9.599122 9.350887 8.127894 7.044134 28 C 10.075420 10.981995 10.709316 9.464471 8.405339 29 C 10.838691 11.844917 11.698454 10.508242 9.367752 30 C 10.322946 11.429219 11.445689 10.350148 9.120511 31 C 8.969664 10.099870 10.177890 9.134803 7.873270 32 H 7.943700 8.392707 8.114944 7.343075 6.834483 33 H 9.099037 10.063884 10.120574 9.215974 8.157989 34 H 5.100221 5.994685 5.839508 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287172 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243312 9.035112 8.655635 7.380574 6.398145 42 H 11.915960 12.911126 12.735727 11.524928 10.406451 43 H 11.054719 12.213194 12.312600 11.262888 10.000607 44 H 7.088348 8.245438 8.554782 7.776750 6.540917 45 H 5.419365 6.517937 6.812137 6.091220 4.901703 46 H 6.433014 7.420053 7.299388 6.144393 4.914524 47 H 6.774093 7.930521 8.086621 7.124340 5.812843 48 H 7.825884 8.928165 8.927560 7.815996 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415526 7.178349 7.192352 33 H 3.149598 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335282 9.139548 10.509367 11.159044 10.518838 38 H 10.049169 10.624127 12.009223 12.842779 12.380974 39 H 8.133355 8.164126 9.446258 10.582470 10.566458 40 H 5.880847 6.106274 7.444992 8.456444 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754372 8.538559 5.212287 5.205248 37 H 9.142097 8.406919 9.278333 5.630276 6.814946 38 H 11.035541 9.153095 10.906469 7.019323 8.938876 39 H 9.428661 7.389110 9.489460 5.009791 8.078518 40 H 7.113424 6.462169 7.567544 2.739446 5.624335 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801044 10.081885 7.314882 5.415150 42 H 11.087599 12.242165 13.914298 11.557618 9.474976 43 H 9.723906 11.167442 13.133734 11.531395 9.223022 44 H 6.023361 7.103436 9.054737 8.290156 6.096491 45 H 4.826314 5.526121 7.338600 6.660519 4.587290 46 H 5.802900 6.868025 8.444693 6.372234 4.036917 47 H 5.371067 6.958167 8.858624 7.544341 5.157853 48 H 6.700409 8.105635 9.917238 8.081454 5.697076 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392858 6.056014 4.762064 4.404352 47 H 4.891468 6.869915 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508216852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000008 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2460 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3110 1481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000004 0.000000652 0.000000332 2 9 0.000000314 0.000001114 0.000000698 3 9 -0.000000413 0.000000428 -0.000000055 4 8 -0.000000113 -0.000000029 -0.000000087 5 7 0.000000694 -0.000000189 0.000000436 6 7 0.000000737 -0.000000575 0.000000288 7 7 0.000000979 -0.000000509 0.000000447 8 7 -0.000000003 -0.000000101 0.000000079 9 7 -0.000000384 -0.000002139 -0.000001104 10 6 0.000000868 -0.000000759 0.000000276 11 6 0.000000867 -0.000000034 0.000000502 12 6 0.000000523 0.000000199 0.000000328 13 6 0.000000121 0.000000281 0.000000253 14 6 -0.000000116 0.000000621 0.000000094 15 6 -0.000000643 0.000000839 -0.000000065 16 6 -0.000000380 0.000000503 0.000000082 17 6 0.000000038 0.000000208 -0.000000016 18 6 -0.000000186 -0.000000069 -0.000000105 19 6 -0.000000543 -0.000001656 -0.000001120 20 6 -0.000000224 -0.000000486 -0.000000423 21 6 -0.000000060 -0.000000733 -0.000000376 22 6 -0.000000140 -0.000001113 -0.000000555 23 6 -0.000000241 -0.000001393 -0.000000714 24 6 -0.000000464 -0.000001154 -0.000000742 25 6 -0.000000443 -0.000000712 -0.000000547 26 6 -0.000000003 0.000000561 0.000000212 27 6 -0.000000112 0.000000369 -0.000000015 28 6 -0.000000243 0.000000650 0.000000037 29 6 -0.000000028 0.000000942 0.000000388 30 6 0.000000138 0.000001134 0.000000545 31 6 0.000000068 0.000000986 0.000000396 32 1 0.000000975 -0.000001123 0.000000189 33 1 0.000000898 0.000000232 0.000000690 34 1 -0.000000206 -0.000000094 -0.000000159 35 1 -0.000000022 0.000000982 0.000000358 36 1 -0.000000011 0.000000217 0.000000028 37 1 0.000000084 -0.000000565 -0.000000163 38 1 -0.000000045 -0.000001264 -0.000000544 39 1 -0.000000607 -0.000001318 -0.000000959 40 1 -0.000000481 -0.000000617 -0.000000574 41 1 -0.000000314 0.000000106 -0.000000135 42 1 -0.000000096 0.000001119 0.000000414 43 1 0.000000241 0.000001428 0.000000749 44 1 0.000000584 0.000000448 0.000000617 45 1 0.000000494 0.000000026 0.000000361 46 1 -0.000000722 0.000000550 -0.000000259 47 1 -0.000000746 0.000001028 -0.000000067 48 1 -0.000000638 0.000001007 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000040 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= 5.00D-12 DEPred=-3.97D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.98099435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 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-0.00000 0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.765405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695877 2 9 0 -1.993768 10.815516 2.800097 3 9 0 2.388003 9.358648 -0.035178 4 8 0 1.080971 8.426196 4.480681 5 7 0 1.111591 11.204810 5.090108 6 7 0 2.123545 10.932239 5.938790 7 7 0 2.689378 12.625402 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211906 11.969814 10 6 0 3.042736 11.808907 5.576654 11 6 0 1.465904 12.211272 4.272130 12 6 0 -0.110280 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691936 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115466 6.359774 10.059214 22 6 0 0.815418 5.786051 10.908555 23 6 0 2.015123 5.281618 10.386993 24 6 0 2.268613 5.359705 9.011275 25 6 0 1.327925 5.932796 8.170690 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185951 9.288720 1.978976 28 6 0 1.300798 9.718920 0.666415 29 6 0 0.337344 10.504868 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000737 11.864031 6.076386 33 1 0 0.809916 12.608170 3.509857 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977891 4.142845 36 1 0 -2.733970 7.070127 8.957614 37 1 0 -1.029358 6.766325 10.479660 38 1 0 0.623658 5.733436 11.974786 39 1 0 3.196933 4.969057 8.608393 40 1 0 1.518726 5.986893 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822338 -0.974529 43 1 0 -1.567676 11.481691 0.370868 44 1 0 -0.941760 11.084260 4.839890 45 1 0 -0.250781 10.109813 6.149149 46 1 0 -0.486058 6.498852 3.638390 47 1 0 -2.261374 6.517983 3.635955 48 1 0 -1.366076 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441711 3.878009 5.595186 2.844826 0.000000 6 N 5.932561 5.178541 6.183399 3.081119 1.348558 7 N 7.627054 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375933 9 N 9.342716 12.683192 13.134190 9.003075 10.162459 10 C 7.212741 5.836306 6.158336 4.061085 2.081102 11 C 6.590345 4.010529 5.247918 3.810310 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713001 6.334364 9.519323 4.972457 5.920383 18 C 2.540604 6.347049 8.769556 4.067628 5.338468 19 C 8.183046 11.567434 12.235309 7.969155 9.163715 20 C 3.979620 7.630072 9.466303 4.743876 6.049293 21 C 4.695143 8.722181 10.823925 6.068080 7.047840 22 C 6.069150 9.946564 11.619026 6.954024 7.956443 23 C 6.759137 10.210593 11.197449 6.756147 7.997346 24 C 6.292587 9.301209 9.891618 5.598226 7.132986 25 C 4.977819 7.982347 8.955250 4.460291 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911407 6.799197 4.784351 3.123217 33 H 6.770913 3.402648 5.061327 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225410 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844088 37 H 4.418988 8.735086 11.356070 6.572398 7.302813 38 H 6.765738 10.809874 12.668635 7.976321 8.807542 39 H 7.118186 9.739649 9.728011 5.785077 7.457318 40 H 4.922088 7.360926 7.943735 3.609371 5.608136 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494620 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386236 6.569878 3.940318 5.954645 48 H 4.608883 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177850 11.268243 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955384 0.000000 11 C 2.201402 1.321580 5.663892 11.337259 2.085684 12 C 2.431923 3.599884 3.369579 10.035222 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357259 6.777160 16 C 4.712078 6.427649 1.304425 8.888074 5.983161 17 C 6.031015 8.037043 2.305437 7.755986 7.346730 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245449 10.393312 6.482126 1.162500 9.107789 20 C 5.632265 7.869114 2.461145 5.389698 6.856535 21 C 6.549694 8.800995 3.730702 4.829857 7.730501 22 C 7.272758 9.523526 4.875031 3.508366 8.346551 23 C 7.192202 9.404039 5.085669 2.591194 8.173179 24 C 6.365087 8.535505 4.248330 3.508817 7.347659 25 C 5.532523 7.729251 2.867770 4.830918 6.648179 26 C 4.016760 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812883 5.613630 29 C 6.164078 5.500202 7.201683 13.904158 6.285842 30 C 5.905937 5.406411 6.683359 13.777530 6.192896 31 C 4.901068 4.857242 5.358594 12.559020 5.422564 32 H 2.100242 2.150325 6.358956 9.661404 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255716 5.040975 1.904535 8.155327 4.397419 35 H 5.083011 6.122871 3.320553 10.940878 6.138146 36 H 6.901062 8.926675 3.349461 7.712916 8.201053 37 H 6.922077 9.126776 4.072062 5.633705 8.127058 38 H 8.106199 10.337699 5.833590 3.491102 9.148737 39 H 6.621063 8.679497 4.888203 3.492273 7.483233 40 H 5.116807 7.208196 2.520874 5.645222 6.209149 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075382 7.445077 14.691177 6.961550 44 H 3.259876 3.955163 4.079740 10.964746 4.116327 45 H 2.521520 4.186221 2.760632 9.208579 3.749924 46 H 5.635316 6.960763 2.985411 9.629152 6.663779 47 H 6.634472 7.915123 3.468625 10.540273 7.739107 48 H 6.076572 6.932348 4.175694 11.318305 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207147 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375933 8.958923 8.918262 8.913417 9.256383 20 C 7.387262 5.359607 5.275726 4.929671 5.473853 21 C 8.380399 6.405432 6.522590 6.142145 6.763098 22 C 9.260061 7.483849 7.588123 7.339696 7.878682 23 C 9.258146 7.670874 7.619601 7.537171 7.927590 24 C 8.369456 6.824724 6.587474 6.593314 6.867900 25 C 7.391688 5.626489 5.332370 5.231773 5.558157 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125520 5.740506 5.870769 4.948528 5.668801 37 H 8.625961 6.561993 6.816686 6.309091 7.040206 38 H 10.099635 8.346837 8.550964 8.270924 8.856912 39 H 8.616804 7.279879 6.927651 7.069040 7.210618 40 H 6.838816 5.136506 4.613799 4.607239 4.787300 41 H 4.020808 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769542 7.948972 7.063357 8.907655 7.160204 33 H 5.721094 7.615809 7.214211 11.288827 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489473 1.080639 2.215284 6.603785 2.939300 37 H 4.825908 2.737477 2.728303 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590963 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132750 5.001088 9.872142 6.121532 45 H 2.554506 3.921228 3.532264 8.118604 4.475733 46 H 2.763839 4.791490 4.182293 8.565371 5.077944 47 H 2.689287 4.480344 4.393031 9.430392 5.579093 48 H 3.434350 5.703660 5.399136 10.233656 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021350 7.911975 6.702067 27 C 8.692679 9.599134 9.350889 8.127886 7.044125 28 C 10.075432 10.982007 10.709319 9.464465 8.405332 29 C 10.838701 11.844927 11.698456 10.508235 9.367744 30 C 10.322955 11.429227 11.445689 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134793 7.873260 32 H 7.943732 8.392732 8.114933 7.343029 6.834440 33 H 9.099058 10.063899 10.120567 9.215945 8.157960 34 H 5.100232 5.994695 5.839509 4.721669 3.527325 35 H 6.800814 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655639 7.380568 6.398137 42 H 11.915971 12.911136 12.735730 11.524922 10.406444 43 H 11.054727 12.213202 12.312599 11.262879 10.000598 44 H 7.088362 8.245447 8.554774 7.776726 6.540893 45 H 5.419383 6.517948 6.812129 6.091193 4.901674 46 H 6.433014 7.420055 7.299397 6.144409 4.914539 47 H 6.774084 7.930516 8.086627 7.124356 5.812859 48 H 7.825883 8.928167 8.927567 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615571 5.598573 6.415525 7.178347 7.192349 33 H 3.149596 3.674745 4.083368 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024598 9.210831 37 H 8.335302 9.139568 10.509387 11.159064 10.518857 38 H 10.049184 10.624144 12.009240 12.842794 12.380987 39 H 8.133337 8.164111 9.446244 10.582456 10.566443 40 H 5.880826 6.106254 7.444974 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732264 5.437748 5.220765 47 H 4.003936 4.722988 5.635000 5.956012 5.401826 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754386 8.538566 5.212290 5.205248 37 H 9.142116 8.406978 9.278375 5.630295 6.814952 38 H 11.035554 9.153140 10.906497 7.019337 8.938880 39 H 9.428644 7.389034 9.489413 5.009772 8.078514 40 H 7.113405 6.462094 7.567494 2.739416 5.624330 41 H 3.368912 5.261414 4.239397 3.170842 4.520486 42 H 3.389608 7.958000 4.839484 6.929729 6.060678 43 H 2.135774 7.981625 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555352 3.025011 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869897 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801065 10.081903 7.314866 5.415129 42 H 11.087599 12.242184 13.914313 11.557604 9.474960 43 H 9.723906 11.167459 13.133746 11.531380 9.223005 44 H 6.023365 7.103467 9.054755 8.290121 6.096452 45 H 4.826323 5.526158 7.338621 6.660479 4.587243 46 H 5.802896 6.868020 8.444693 6.372254 4.036942 47 H 5.371058 6.958149 8.858613 7.544364 5.157881 48 H 6.700404 8.105631 9.917238 8.081469 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903236 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509285599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1614 1396. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000094 0.000000699 0.000000210 2 9 0.000000314 0.000001114 0.000000648 3 9 -0.000000368 0.000000437 -0.000000095 4 8 -0.000000141 -0.000000021 -0.000000138 5 7 0.000000693 -0.000000093 0.000000345 6 7 0.000000673 -0.000000555 0.000000144 7 7 0.000001075 -0.000000403 0.000000505 8 7 -0.000000416 0.000000184 -0.000000281 9 7 -0.000000493 -0.000002063 -0.000001199 10 6 0.000000923 -0.000000791 0.000000328 11 6 0.000000854 -0.000000186 0.000000588 12 6 0.000000413 0.000000169 0.000000483 13 6 -0.000000050 0.000000437 0.000000071 14 6 -0.000000239 0.000000685 0.000000189 15 6 -0.000000534 0.000000787 -0.000000061 16 6 0.000000231 0.000000329 0.000000119 17 6 -0.000000105 0.000000207 0.000000149 18 6 -0.000000142 -0.000000094 -0.000000207 19 6 -0.000000294 -0.000001840 -0.000000895 20 6 -0.000000197 -0.000000568 -0.000000250 21 6 -0.000000094 -0.000000665 -0.000000313 22 6 -0.000000098 -0.000001129 -0.000000544 23 6 -0.000000400 -0.000001295 -0.000000801 24 6 -0.000000452 -0.000001171 -0.000000804 25 6 -0.000000357 -0.000000811 -0.000000602 26 6 -0.000000007 0.000000551 0.000000306 27 6 -0.000000219 0.000000414 0.000000078 28 6 -0.000000175 0.000000545 0.000000180 29 6 -0.000000121 0.000000999 0.000000337 30 6 0.000000118 0.000001146 0.000000503 31 6 0.000000228 0.000000900 0.000000557 32 1 0.000000979 -0.000001078 0.000000191 33 1 0.000000864 0.000000214 0.000000650 34 1 -0.000000123 -0.000000178 -0.000000148 35 1 -0.000000051 0.000000863 0.000000370 36 1 0.000000021 0.000000190 0.000000119 37 1 0.000000076 -0.000000507 -0.000000171 38 1 -0.000000025 -0.000001245 -0.000000527 39 1 -0.000000617 -0.000001349 -0.000000955 40 1 -0.000000529 -0.000000596 -0.000000605 41 1 -0.000000271 0.000000099 -0.000000177 42 1 -0.000000093 0.000001123 0.000000393 43 1 0.000000232 0.000001431 0.000000745 44 1 0.000000674 0.000000471 0.000000570 45 1 0.000000523 0.000000031 0.000000345 46 1 -0.000000792 0.000000551 -0.000000286 47 1 -0.000000758 0.000001038 -0.000000069 48 1 -0.000000638 0.000001023 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000617 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 0.000000035 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.50D-11 DEPred=-9.77D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.52702702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01366 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14154 -0.00000 0.00000 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.089882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976953 6.695879 2 9 0 -1.993770 10.815511 2.800092 3 9 0 2.388010 9.358652 -0.035173 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204814 5.090109 6 7 0 2.123538 10.932246 5.938793 7 7 0 2.689369 12.625411 4.551744 8 7 0 -0.489882 7.380824 6.490544 9 7 0 3.765742 4.211893 11.969808 10 6 0 3.042727 11.808918 5.576660 11 6 0 1.465897 12.211277 4.272132 12 6 0 -0.110284 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366637 7.119361 3.456406 16 6 0 -1.476255 7.894442 5.808790 17 6 0 -2.183981 7.277412 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980459 4.691925 11.259664 20 6 0 0.122771 6.436820 8.679322 21 6 0 -0.115454 6.359794 10.059216 22 6 0 0.815429 5.786067 10.908556 23 6 0 2.015122 5.281612 10.386989 24 6 0 2.268602 5.359679 9.011268 25 6 0 1.327916 5.932773 8.170684 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185955 9.288722 1.978979 28 6 0 1.300803 9.718921 0.666418 29 6 0 0.337348 10.504866 0.054685 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438532 2.108585 32 1 0 4.000726 11.864045 6.076395 33 1 0 0.809910 12.608173 3.509856 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977886 4.142842 36 1 0 -2.733966 7.070133 8.957617 37 1 0 -1.029337 6.766364 10.479665 38 1 0 0.623678 5.733469 11.974790 39 1 0 3.196914 4.969013 8.608383 40 1 0 1.518708 5.986856 7.104740 41 1 0 1.958576 8.674416 2.424219 42 1 0 0.461077 10.822335 -0.974529 43 1 0 -1.567675 11.481684 0.370863 44 1 0 -0.941765 11.084261 4.839887 45 1 0 -0.250787 10.109816 6.149149 46 1 0 -0.486052 6.498850 3.638393 47 1 0 -2.261368 6.517979 3.635953 48 1 0 -1.366068 7.427757 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792784 0.000000 5 N 5.441705 3.878010 5.595185 2.844825 0.000000 6 N 5.932554 5.178542 6.183399 3.081119 1.348558 7 N 7.627048 5.317500 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375935 9 N 9.342716 12.683195 13.134186 9.003076 10.162468 10 C 7.212734 5.836307 6.158338 4.061087 2.081102 11 C 6.590340 4.010531 5.247917 3.810311 1.344467 12 C 4.083892 3.009821 5.825651 2.419679 1.444906 13 C 4.031210 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712527 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519322 4.972455 5.920378 18 C 2.540604 6.347050 8.769553 4.067626 5.338468 19 C 8.183046 11.567438 12.235304 7.969155 9.163723 20 C 3.979620 7.630073 9.466300 4.743875 6.049295 21 C 4.695144 8.722177 10.823917 6.068072 7.047827 22 C 6.069151 9.946562 11.619018 6.954017 7.956434 23 C 6.759137 10.210596 11.197445 6.756147 7.997353 24 C 6.292586 9.301216 9.891620 5.598233 7.133007 25 C 4.977817 7.982355 8.955252 4.460299 6.109923 26 C 5.261051 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621597 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602605 1.352604 4.066224 3.684738 3.674167 32 H 8.000487 6.911408 6.799199 4.784353 3.123217 33 H 6.770909 3.402649 5.061326 4.301729 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242183 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447639 7.245058 10.599162 6.036191 6.844082 37 H 4.418990 8.735077 11.356057 6.572385 7.302787 38 H 6.765740 10.809869 12.668624 7.976312 8.807525 39 H 7.118185 9.739660 9.728017 5.785090 7.457350 40 H 4.922085 7.360938 7.943743 3.609389 5.608171 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146272 2.310780 6.150719 3.359431 2.072050 45 H 3.494614 3.840856 6.765599 2.718808 2.043684 46 H 4.204257 4.648605 5.471178 2.622918 5.177453 47 H 3.462103 4.386234 6.569878 3.940319 5.954645 48 H 4.608888 3.467645 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432128 0.000000 9 N 9.177861 11.268254 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955395 0.000000 11 C 2.201402 1.321580 5.663894 11.337268 2.085684 12 C 2.431923 3.599885 3.369582 10.035229 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925860 3.169078 10.357254 6.777161 16 C 4.712077 6.427649 1.304424 8.888073 5.983161 17 C 6.031009 8.037037 2.305437 7.755986 7.346724 18 C 5.243599 7.367131 1.377548 6.858367 6.549690 19 C 8.245459 10.393321 6.482126 1.162500 9.107799 20 C 5.632266 7.869116 2.461145 5.389698 6.856536 21 C 6.549679 8.800980 3.730700 4.829857 7.730483 22 C 7.272747 9.523515 4.875030 3.508366 8.346538 23 C 7.192209 9.404046 5.085669 2.591194 8.173186 24 C 6.365112 8.535530 4.248331 3.508817 7.347686 25 C 5.532548 7.729275 2.867772 4.830918 6.648204 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388663 4.473574 5.177134 11.499833 4.768888 28 C 5.472384 5.046935 6.526384 12.812880 5.613631 29 C 6.164078 5.500205 7.201682 13.904156 6.285844 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901069 4.857244 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358958 9.661416 1.081913 33 H 3.230183 2.148998 6.156227 12.280279 3.145784 34 H 3.255720 5.040978 1.904534 8.155327 4.397423 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901055 8.926668 3.349461 7.712914 8.201045 37 H 6.922045 9.126744 4.072059 5.633705 8.127024 38 H 8.106178 10.337677 5.833588 3.491101 9.148713 39 H 6.621103 8.679537 4.888204 3.492273 7.483276 40 H 5.116849 7.208236 2.520877 5.645223 6.209193 41 H 4.180579 4.546513 4.919688 10.691036 4.575846 42 H 7.111250 6.225436 8.275000 14.905523 7.110298 43 H 6.702893 6.075384 7.445077 14.691179 6.961552 44 H 3.259875 3.955162 4.079744 10.964755 4.116326 45 H 2.521520 4.186220 2.760636 9.208588 3.749924 46 H 5.635318 6.960766 2.985408 9.629144 6.663782 47 H 6.634473 7.915124 3.468624 10.540267 7.739108 48 H 6.076571 6.932349 4.175692 11.318298 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669199 18 C 6.670127 4.379780 4.263667 3.667412 4.342863 19 C 10.375941 8.958929 8.918264 8.913416 9.256377 20 C 7.387263 5.359610 5.275726 4.929671 5.473851 21 C 8.380386 6.405423 6.522584 6.142143 6.763099 22 C 9.260051 7.483843 7.588118 7.339694 7.878682 23 C 9.258153 7.670879 7.619602 7.537170 7.927585 24 C 8.369477 6.824739 6.587482 6.593315 6.867892 25 C 7.391709 5.626505 5.332379 5.231774 5.558149 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628631 7.627906 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399750 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668804 37 H 8.625934 6.561973 6.816674 6.309087 7.040209 38 H 10.099617 8.346826 8.550956 8.270922 8.856913 39 H 8.616837 7.279902 6.927664 7.069042 7.210607 40 H 6.838851 5.136533 4.613815 4.607241 4.787288 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056875 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896950 11.845201 8.738797 29 C 6.573675 8.983946 8.545368 12.896816 9.538313 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479462 7.760305 32 H 6.769541 7.948965 7.063355 8.907666 7.160205 33 H 5.721094 7.615805 7.214211 11.288834 8.079674 34 H 2.422264 4.169645 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603783 2.939299 37 H 4.825906 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779970 4.033665 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777075 8.662184 13.614416 9.866040 44 H 3.376300 5.132748 5.001090 9.872149 6.121536 45 H 2.554506 3.921224 3.532264 8.118612 4.475737 46 H 2.763839 4.791491 4.182292 8.565364 5.077941 47 H 2.689289 4.480349 4.393033 9.430387 5.579093 48 H 3.434350 5.703662 5.399135 10.233650 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029664 9.069749 9.021350 7.911980 6.702073 27 C 8.692671 9.599126 9.350887 8.127890 7.044130 28 C 10.075424 10.981999 10.709317 9.464468 8.405335 29 C 10.838695 11.844920 11.698454 10.508239 9.367748 30 C 10.322950 11.429223 11.445690 10.350145 9.120507 31 C 8.969668 10.099874 10.177890 9.134799 7.873266 32 H 7.943713 8.392717 8.114941 7.343059 6.834467 33 H 9.099047 10.063891 10.120573 9.215963 8.157978 34 H 5.100225 5.994689 5.839508 4.721675 3.527333 35 H 6.800813 8.069977 8.397360 7.540808 6.166302 36 H 2.928260 4.248905 5.272168 5.287175 4.290889 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035116 8.655636 7.380571 6.398141 42 H 11.915964 12.911129 12.735728 11.524925 10.406448 43 H 11.054723 12.213198 12.312600 11.262885 10.000603 44 H 7.088355 8.245443 8.554780 7.776742 6.540909 45 H 5.419373 6.517943 6.812136 6.091211 4.901693 46 H 6.433013 7.420053 7.299390 6.144398 4.914529 47 H 6.774089 7.930519 8.086623 7.124346 5.812849 48 H 7.825883 8.928165 8.927562 7.815999 6.534533 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178349 7.192352 33 H 3.149597 3.674745 4.083367 4.072521 3.594072 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294785 8.305980 9.593717 10.024598 9.210832 37 H 8.335290 9.139555 10.509375 11.159052 10.518846 38 H 10.049175 10.624134 12.009229 12.842785 12.380979 39 H 8.133348 8.164119 9.446252 10.582464 10.566452 40 H 5.880839 6.106266 7.444984 8.456436 8.301209 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635000 5.956012 5.401824 48 H 2.662818 3.187497 3.923649 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028785 4.975164 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851140 8.754376 8.538562 5.212288 5.205248 37 H 9.142105 8.406942 9.278351 5.630283 6.814949 38 H 11.035547 9.153113 10.906481 7.019328 8.938878 39 H 9.428654 7.389083 9.489443 5.009784 8.078516 40 H 7.113417 6.462141 7.567525 2.739434 5.624333 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958002 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642079 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245929 7.406777 6.246588 2.638699 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725862 3.736326 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305356 0.000000 38 H 4.707842 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763599 4.300033 4.958091 2.472513 0.000000 41 H 8.202376 8.801051 10.081891 7.314875 5.415141 42 H 11.087599 12.242173 13.914304 11.557612 9.474969 43 H 9.723907 11.167450 13.133740 11.531389 9.223015 44 H 6.023363 7.103450 9.054746 8.290144 6.096477 45 H 4.826318 5.526136 7.338610 6.660505 4.587273 46 H 5.802898 6.868022 8.444692 6.372240 4.036926 47 H 5.371064 6.958160 8.858620 7.544349 5.157863 48 H 6.700407 8.105633 9.917238 8.081458 5.697081 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392857 6.056013 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508164825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000008 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 389. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1279 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1614 1396. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000045 0.000000658 0.000000332 2 9 0.000000331 0.000001105 0.000000687 3 9 -0.000000416 0.000000432 -0.000000056 4 8 -0.000000126 -0.000000025 -0.000000083 5 7 0.000000716 -0.000000221 0.000000454 6 7 0.000000710 -0.000000563 0.000000254 7 7 0.000000999 -0.000000505 0.000000465 8 7 -0.000000076 -0.000000080 0.000000051 9 7 -0.000000443 -0.000002099 -0.000001158 10 6 0.000000870 -0.000000757 0.000000278 11 6 0.000000859 -0.000000035 0.000000512 12 6 0.000000527 0.000000204 0.000000351 13 6 0.000000119 0.000000266 0.000000253 14 6 -0.000000124 0.000000646 0.000000095 15 6 -0.000000632 0.000000830 -0.000000064 16 6 -0.000000244 0.000000469 0.000000096 17 6 0.000000030 0.000000201 0.000000002 18 6 -0.000000184 -0.000000056 -0.000000135 19 6 -0.000000331 -0.000001794 -0.000000926 20 6 -0.000000220 -0.000000500 -0.000000377 21 6 -0.000000084 -0.000000707 -0.000000426 22 6 -0.000000231 -0.000001075 -0.000000529 23 6 -0.000000311 -0.000001350 -0.000000774 24 6 -0.000000456 -0.000001142 -0.000000858 25 6 -0.000000471 -0.000000707 -0.000000564 26 6 -0.000000015 0.000000571 0.000000222 27 6 -0.000000099 0.000000366 -0.000000022 28 6 -0.000000222 0.000000635 0.000000051 29 6 -0.000000045 0.000000957 0.000000385 30 6 0.000000146 0.000001131 0.000000538 31 6 0.000000046 0.000000995 0.000000415 32 1 0.000000974 -0.000001118 0.000000186 33 1 0.000000889 0.000000231 0.000000677 34 1 -0.000000201 -0.000000095 -0.000000170 35 1 -0.000000032 0.000000973 0.000000356 36 1 0.000000003 0.000000215 0.000000031 37 1 0.000000099 -0.000000558 -0.000000160 38 1 -0.000000029 -0.000001265 -0.000000513 39 1 -0.000000588 -0.000001339 -0.000000951 40 1 -0.000000486 -0.000000621 -0.000000567 41 1 -0.000000313 0.000000107 -0.000000137 42 1 -0.000000094 0.000001117 0.000000411 43 1 0.000000239 0.000001426 0.000000752 44 1 0.000000578 0.000000452 0.000000599 45 1 0.000000497 0.000000030 0.000000359 46 1 -0.000000726 0.000000550 -0.000000260 47 1 -0.000000750 0.000001031 -0.000000065 48 1 -0.000000636 0.000001013 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000615 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 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.46D-11 DEPred=-4.09D-12 R=-3.56D+00 Trust test=-3.56D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.43336917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 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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=-4.002204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695877 2 9 0 -1.993768 10.815516 2.800096 3 9 0 2.388003 9.358647 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111591 11.204810 5.090108 6 7 0 2.123545 10.932239 5.938790 7 7 0 2.689378 12.625402 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211905 11.969813 10 6 0 3.042736 11.808908 5.576654 11 6 0 1.465904 12.211272 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343196 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691935 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115466 6.359774 10.059214 22 6 0 0.815418 5.786050 10.908555 23 6 0 2.015123 5.281618 10.386992 24 6 0 2.268613 5.359705 9.011275 25 6 0 1.327926 5.932796 8.170690 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185951 9.288720 1.978976 28 6 0 1.300798 9.718919 0.666415 29 6 0 0.337345 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000737 11.864031 6.076387 33 1 0 0.809917 12.608170 3.509856 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977891 4.142845 36 1 0 -2.733970 7.070126 8.957614 37 1 0 -1.029359 6.766324 10.479660 38 1 0 0.623658 5.733435 11.974786 39 1 0 3.196934 4.969058 8.608393 40 1 0 1.518726 5.986894 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567675 11.481690 0.370867 44 1 0 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6.334365 9.519323 4.972457 5.920383 18 C 2.540604 6.347050 8.769555 4.067628 5.338469 19 C 8.183046 11.567435 12.235308 7.969155 9.163716 20 C 3.979620 7.630072 9.466302 4.743876 6.049293 21 C 4.695143 8.722182 10.823925 6.068080 7.047841 22 C 6.069150 9.946565 11.619026 6.954024 7.956444 23 C 6.759137 10.210594 11.197448 6.756147 7.997347 24 C 6.292587 9.301209 9.891618 5.598226 7.132986 25 C 4.977818 7.982347 8.955249 4.460291 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922925 2.342220 3.607779 4.796173 4.703924 31 C 5.602606 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911407 6.799197 4.784351 3.123217 33 H 6.770914 3.402648 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245058 10.599163 6.036193 6.844088 37 H 4.418988 8.735087 11.356070 6.572398 7.302814 38 H 6.765738 10.809875 12.668635 7.976322 8.807543 39 H 7.118186 9.739649 9.728010 5.785077 7.457318 40 H 4.922088 7.360926 7.943734 3.609371 5.608136 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364790 2.554701 4.507724 5.765582 5.433817 44 H 4.146277 2.310779 6.150720 3.359431 2.072050 45 H 3.494621 3.840855 6.765600 2.718808 2.043684 46 H 4.204253 4.648604 5.471176 2.622917 5.177452 47 H 3.462096 4.386235 6.569878 3.940319 5.954645 48 H 4.608883 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177851 11.268244 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955384 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925859 3.169080 10.357259 6.777160 16 C 4.712078 6.427649 1.304425 8.888074 5.983161 17 C 6.031015 8.037043 2.305437 7.755987 7.346730 18 C 5.243601 7.367133 1.377548 6.858367 6.549691 19 C 8.245450 10.393312 6.482126 1.162500 9.107790 20 C 5.632265 7.869114 2.461145 5.389699 6.856535 21 C 6.549695 8.800996 3.730702 4.829858 7.730501 22 C 7.272759 9.523527 4.875031 3.508366 8.346552 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365087 8.535505 4.248330 3.508818 7.347659 25 C 5.532523 7.729251 2.867770 4.830918 6.648179 26 C 4.016760 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812883 5.613630 29 C 6.164078 5.500203 7.201683 13.904158 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901068 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358955 9.661404 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255716 5.040975 1.904535 8.155327 4.397419 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901063 8.926675 3.349461 7.712916 8.201053 37 H 6.922077 9.126776 4.072062 5.633705 8.127058 38 H 8.106200 10.337700 5.833590 3.491102 9.148738 39 H 6.621063 8.679496 4.888202 3.492274 7.483232 40 H 5.116806 7.208195 2.520874 5.645223 6.209149 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635317 6.960763 2.985411 9.629152 6.663779 47 H 6.634472 7.915123 3.468626 10.540273 7.739107 48 H 6.076572 6.932348 4.175694 11.318305 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479210 17 C 7.207147 4.782711 4.811489 3.912241 4.669196 18 C 6.670128 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918263 8.913417 9.256383 20 C 7.387262 5.359608 5.275726 4.929672 5.473853 21 C 8.380400 6.405433 6.522591 6.142145 6.763098 22 C 9.260061 7.483850 7.588123 7.339696 7.878682 23 C 9.258147 7.670875 7.619602 7.537171 7.927589 24 C 8.369456 6.824724 6.587474 6.593314 6.867899 25 C 7.391688 5.626489 5.332371 5.231773 5.558157 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125520 5.740506 5.870769 4.948528 5.668800 37 H 8.625962 6.561994 6.816687 6.309091 7.040206 38 H 10.099636 8.346838 8.550964 8.270925 8.856912 39 H 8.616804 7.279879 6.927651 7.069040 7.210618 40 H 6.838816 5.136506 4.613799 4.607239 4.787300 41 H 4.020808 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995473 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853193 6.606903 11.479461 7.760305 32 H 6.769542 7.948972 7.063357 8.907656 7.160203 33 H 5.721094 7.615809 7.214212 11.288827 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939299 37 H 4.825908 2.737477 2.728303 4.581502 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777075 8.662184 13.614416 9.866040 44 H 3.376299 5.132751 5.001089 9.872143 6.121533 45 H 2.554506 3.921229 3.532265 8.118605 4.475734 46 H 2.763839 4.791490 4.182293 8.565371 5.077944 47 H 2.689287 4.480344 4.393032 9.430392 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069755 9.021350 7.911975 6.702067 27 C 8.692679 9.599134 9.350889 8.127886 7.044125 28 C 10.075432 10.982007 10.709319 9.464464 8.405331 29 C 10.838702 11.844927 11.698456 10.508235 9.367744 30 C 10.322956 11.429228 11.445690 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134793 7.873260 32 H 7.943732 8.392732 8.114933 7.343029 6.834440 33 H 9.099059 10.063900 10.120568 9.215945 8.157960 34 H 5.100232 5.994695 5.839509 4.721669 3.527325 35 H 6.800814 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655639 7.380567 6.398136 42 H 11.915971 12.911136 12.735730 11.524922 10.406443 43 H 11.054728 12.213202 12.312599 11.262879 10.000598 44 H 7.088363 8.245448 8.554775 7.776727 6.540894 45 H 5.419384 6.517949 6.812130 6.091194 4.901675 46 H 6.433013 7.420055 7.299397 6.144408 4.914539 47 H 6.774084 7.930516 8.086627 7.124356 5.812859 48 H 7.825883 8.928167 8.927567 7.816007 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149596 3.674745 4.083368 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100735 36 H 7.294786 8.305982 9.593718 10.024598 9.210832 37 H 8.335303 9.139569 10.509387 11.159064 10.518857 38 H 10.049185 10.624144 12.009240 12.842794 12.380988 39 H 8.133337 8.164110 9.446244 10.582456 10.566442 40 H 5.880826 6.106254 7.444974 8.456426 8.301198 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732264 5.437748 5.220765 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829670 7.117551 4.765312 3.473882 0.000000 36 H 7.851141 8.754385 8.538567 5.212290 5.205248 37 H 9.142116 8.406979 9.278376 5.630295 6.814953 38 H 11.035555 9.153140 10.906498 7.019337 8.938880 39 H 9.428644 7.389033 9.489413 5.009772 8.078514 40 H 7.113405 6.462093 7.567494 2.739416 5.624330 41 H 3.368912 5.261414 4.239397 3.170842 4.520486 42 H 3.389608 7.958000 4.839484 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025011 46 H 4.245928 7.406774 6.246587 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869897 2.512086 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801065 10.081903 7.314865 5.415129 42 H 11.087599 12.242184 13.914314 11.557604 9.474960 43 H 9.723907 11.167460 13.133747 11.531379 9.223005 44 H 6.023367 7.103469 9.054757 8.290122 6.096452 45 H 4.826324 5.526159 7.338623 6.660480 4.587243 46 H 5.802896 6.868019 8.444692 6.372254 4.036942 47 H 5.371058 6.958149 8.858613 7.544364 5.157881 48 H 6.700403 8.105631 9.917238 8.081468 5.697092 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869915 5.981672 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508807423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000008 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2280 255. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000688 0.000000218 2 9 0.000000332 0.000001104 0.000000647 3 9 -0.000000364 0.000000436 -0.000000097 4 8 -0.000000154 -0.000000023 -0.000000120 5 7 0.000000695 -0.000000111 0.000000364 6 7 0.000000664 -0.000000557 0.000000162 7 7 0.000001053 -0.000000428 0.000000498 8 7 -0.000000372 0.000000172 -0.000000299 9 7 -0.000000453 -0.000002090 -0.000001165 10 6 0.000000932 -0.000000768 0.000000317 11 6 0.000000850 -0.000000160 0.000000575 12 6 0.000000442 0.000000177 0.000000460 13 6 -0.000000037 0.000000387 0.000000087 14 6 -0.000000218 0.000000686 0.000000202 15 6 -0.000000563 0.000000800 -0.000000061 16 6 0.000000121 0.000000352 0.000000093 17 6 -0.000000138 0.000000227 0.000000128 18 6 -0.000000134 -0.000000102 -0.000000171 19 6 -0.000000483 -0.000001718 -0.000001062 20 6 -0.000000189 -0.000000558 -0.000000276 21 6 -0.000000075 -0.000000687 -0.000000267 22 6 0.000000003 -0.000001166 -0.000000578 23 6 -0.000000342 -0.000001334 -0.000000759 24 6 -0.000000470 -0.000001187 -0.000000674 25 6 -0.000000322 -0.000000820 -0.000000594 26 6 -0.000000001 0.000000560 0.000000262 27 6 -0.000000233 0.000000417 0.000000088 28 6 -0.000000178 0.000000552 0.000000172 29 6 -0.000000104 0.000000997 0.000000330 30 6 0.000000105 0.000001145 0.000000536 31 6 0.000000212 0.000000894 0.000000558 32 1 0.000000976 -0.000001083 0.000000195 33 1 0.000000878 0.000000214 0.000000665 34 1 -0.000000121 -0.000000165 -0.000000159 35 1 -0.000000031 0.000000875 0.000000371 36 1 0.000000008 0.000000191 0.000000126 37 1 0.000000073 -0.000000494 -0.000000167 38 1 -0.000000027 -0.000001226 -0.000000549 39 1 -0.000000645 -0.000001351 -0.000000962 40 1 -0.000000531 -0.000000612 -0.000000614 41 1 -0.000000280 0.000000104 -0.000000171 42 1 -0.000000091 0.000001124 0.000000387 43 1 0.000000230 0.000001431 0.000000740 44 1 0.000000661 0.000000468 0.000000582 45 1 0.000000517 0.000000040 0.000000339 46 1 -0.000000779 0.000000549 -0.000000284 47 1 -0.000000749 0.000001036 -0.000000074 48 1 -0.000000636 0.000001015 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000041 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= 1.00D-11 DEPred=-4.00D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.00885371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.808496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695879 2 9 0 -1.993771 10.815508 2.800090 3 9 0 2.388015 9.358656 -0.035170 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111581 11.204816 5.090110 6 7 0 2.123534 10.932249 5.938795 7 7 0 2.689364 12.625415 4.551748 8 7 0 -0.489882 7.380823 6.490543 9 7 0 3.765742 4.211888 11.969806 10 6 0 3.042722 11.808922 5.576663 11 6 0 1.465893 12.211279 4.272134 12 6 0 -0.110287 10.434042 5.116552 13 6 0 -0.055153 9.193705 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366634 7.119359 3.456405 16 6 0 -1.476255 7.894440 5.808790 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980459 4.691921 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115446 6.359807 10.059218 22 6 0 0.815436 5.786079 10.908557 23 6 0 2.015122 5.281609 10.386988 24 6 0 2.268596 5.359664 9.011265 25 6 0 1.327910 5.932759 8.170681 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288724 1.978980 28 6 0 1.300806 9.718923 0.666420 29 6 0 0.337350 10.504867 0.054685 30 6 0 -0.781143 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000721 11.864050 6.076400 33 1 0 0.809907 12.608175 3.509858 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977883 4.142841 36 1 0 -2.733964 7.070134 8.957618 37 1 0 -1.029324 6.766388 10.479668 38 1 0 0.623690 5.733490 11.974792 39 1 0 3.196902 4.968987 8.608378 40 1 0 1.518696 5.986832 7.104736 41 1 0 1.958578 8.674420 2.424221 42 1 0 0.461080 10.822335 -0.974528 43 1 0 -1.567675 11.481682 0.370861 44 1 0 -0.941768 11.084260 4.839885 45 1 0 -0.250791 10.109817 6.149148 46 1 0 -0.486049 6.498849 3.638393 47 1 0 -2.261365 6.517977 3.635951 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441702 3.878011 5.595184 2.844825 0.000000 6 N 5.932550 5.178542 6.183397 3.081119 1.348558 7 N 7.627045 5.317502 5.639356 4.497262 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342716 12.683197 13.134184 9.003075 10.162471 10 C 7.212731 5.836308 6.158337 4.061087 2.081102 11 C 6.590337 4.010532 5.247917 3.810311 1.344467 12 C 4.083890 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712529 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334364 9.519322 4.972454 5.920376 18 C 2.540604 6.347050 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235302 7.969155 9.163726 20 C 3.979620 7.630074 9.466299 4.743874 6.049295 21 C 4.695145 8.722174 10.823912 6.068067 7.047818 22 C 6.069151 9.946559 11.619013 6.954013 7.956427 23 C 6.759136 10.210597 11.197443 6.756147 7.997354 24 C 6.292585 9.301221 9.891622 5.598238 7.133017 25 C 4.977816 7.982359 8.955255 4.460304 6.109934 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000483 6.911409 6.799199 4.784353 3.123217 33 H 6.770907 3.402651 5.061325 4.301729 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245058 10.599162 6.036190 6.844079 37 H 4.418991 8.735070 11.356050 6.572376 7.302770 38 H 6.765741 10.809864 12.668617 7.976306 8.807513 39 H 7.118184 9.739667 9.728022 5.785097 7.457368 40 H 4.922083 7.360946 7.943750 3.609401 5.608191 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146271 2.310780 6.150717 3.359431 2.072049 45 H 3.494610 3.840856 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471180 2.622918 5.177453 47 H 3.462107 4.386234 6.569880 3.940319 5.954645 48 H 4.608889 3.467644 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031006 8.037034 2.305437 7.755985 7.346720 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245461 10.393324 6.482125 1.162500 9.107802 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549667 8.800968 3.730699 4.829857 7.730471 22 C 7.272738 9.523505 4.875029 3.508366 8.346528 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365125 8.535542 4.248332 3.508817 7.347700 25 C 5.532561 7.729287 2.867773 4.830918 6.648218 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046936 6.526384 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904156 6.285844 30 C 5.905938 5.406415 6.683359 13.777531 6.192898 31 C 4.901069 4.857246 5.358595 12.559021 5.422567 32 H 2.100242 2.150325 6.358958 9.661420 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901051 8.926664 3.349461 7.712913 8.201041 37 H 6.922025 9.126723 4.072057 5.633705 8.127002 38 H 8.106163 10.337661 5.833587 3.491101 9.148696 39 H 6.621124 8.679559 4.888206 3.492273 7.483300 40 H 5.116873 7.208259 2.520879 5.645223 6.209218 41 H 4.180578 4.546513 4.919687 10.691034 4.575846 42 H 7.111250 6.225438 8.275000 14.905522 7.110298 43 H 6.702894 6.075386 7.445078 14.691179 6.961553 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635318 6.960767 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739108 48 H 6.076571 6.932350 4.175691 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207140 4.782705 4.811486 3.912242 4.669200 18 C 6.670126 4.379779 4.263667 3.667412 4.342863 19 C 10.375943 8.958932 8.918264 8.913415 9.256375 20 C 7.387263 5.359610 5.275726 4.929671 5.473851 21 C 8.380376 6.405416 6.522579 6.142142 6.763100 22 C 9.260044 7.483839 7.588115 7.339693 7.878682 23 C 9.258154 7.670881 7.619603 7.537170 7.927583 24 C 8.369488 6.824748 6.587486 6.593315 6.867888 25 C 7.391720 5.626514 5.332384 5.231775 5.558146 26 C 3.300000 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399751 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125511 5.740500 5.870766 4.948529 5.668805 37 H 8.625916 6.561960 6.816665 6.309085 7.040212 38 H 10.099604 8.346817 8.550950 8.270920 8.856914 39 H 8.616856 7.279916 6.927671 7.069043 7.210602 40 H 6.838872 5.136549 4.613825 4.607243 4.787282 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544269 10.511036 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760305 32 H 6.769540 7.948961 7.063353 8.907669 7.160203 33 H 5.721094 7.615803 7.214210 11.288836 8.079674 34 H 2.422264 4.169644 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515192 8.777074 8.662184 13.614417 9.866040 44 H 3.376300 5.132747 5.001090 9.872153 6.121537 45 H 2.554505 3.921221 3.532264 8.118615 4.475738 46 H 2.763839 4.791492 4.182291 8.565360 5.077939 47 H 2.689289 4.480352 4.393033 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069745 9.021349 7.911984 6.702077 27 C 8.692666 9.599122 9.350886 8.127893 7.044133 28 C 10.075420 10.981995 10.709316 9.464470 8.405338 29 C 10.838691 11.844917 11.698453 10.508242 9.367752 30 C 10.322946 11.429220 11.445689 10.350148 9.120511 31 C 8.969664 10.099870 10.177891 9.134803 7.873270 32 H 7.943699 8.392706 8.114943 7.343073 6.834482 33 H 9.099038 10.063885 10.120574 9.215973 8.157988 34 H 5.100221 5.994685 5.839508 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287172 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243312 9.035112 8.655635 7.380574 6.398145 42 H 11.915960 12.911126 12.735727 11.524928 10.406451 43 H 11.054719 12.213195 12.312600 11.262888 10.000607 44 H 7.088350 8.245439 8.554783 7.776751 6.540918 45 H 5.419367 6.517938 6.812139 6.091221 4.901704 46 H 6.433014 7.420053 7.299387 6.144393 4.914523 47 H 6.774093 7.930521 8.086621 7.124340 5.812844 48 H 7.825883 8.928165 8.927559 7.815996 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149597 3.674745 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335283 9.139548 10.509367 11.159045 10.518839 38 H 10.049170 10.624127 12.009223 12.842779 12.380974 39 H 8.133354 8.164126 9.446257 10.582470 10.566458 40 H 5.880847 6.106274 7.444991 8.456443 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401824 48 H 2.662817 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975164 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851140 8.754371 8.538560 5.212287 5.205248 37 H 9.142097 8.406918 9.278334 5.630276 6.814946 38 H 11.035542 9.153094 10.906470 7.019323 8.938877 39 H 9.428661 7.389109 9.489460 5.009791 8.078518 40 H 7.113424 6.462167 7.567543 2.739446 5.624335 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958003 4.839485 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025011 46 H 4.245930 7.406778 6.246590 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512084 48 H 3.062221 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801044 10.081885 7.314881 5.415150 42 H 11.087599 12.242166 13.914298 11.557617 9.474975 43 H 9.723907 11.167443 13.133735 11.531395 9.223021 44 H 6.023363 7.103438 9.054739 8.290157 6.096491 45 H 4.826315 5.526122 7.338602 6.660520 4.587290 46 H 5.802899 6.868024 8.444693 6.372233 4.036917 47 H 5.371067 6.958167 8.858624 7.544341 5.157853 48 H 6.700409 8.105635 9.917238 8.081453 5.697076 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392858 6.056013 4.762065 4.404353 47 H 4.891468 6.869915 5.981670 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507989866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3102 757. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000084 0.000000646 0.000000315 2 9 0.000000339 0.000001104 0.000000690 3 9 -0.000000396 0.000000424 -0.000000068 4 8 -0.000000135 -0.000000030 -0.000000059 5 7 0.000000669 -0.000000186 0.000000435 6 7 0.000000741 -0.000000590 0.000000331 7 7 0.000000941 -0.000000552 0.000000447 8 7 -0.000000005 -0.000000087 0.000000019 9 7 -0.000000409 -0.000002127 -0.000001128 10 6 0.000000890 -0.000000711 0.000000243 11 6 0.000000886 0.000000001 0.000000490 12 6 0.000000540 0.000000186 0.000000305 13 6 0.000000116 0.000000240 0.000000239 14 6 -0.000000105 0.000000618 0.000000143 15 6 -0.000000672 0.000000856 -0.000000064 16 6 -0.000000476 0.000000523 0.000000055 17 6 -0.000000003 0.000000228 -0.000000034 18 6 -0.000000134 -0.000000099 -0.000000043 19 6 -0.000000393 -0.000001739 -0.000000983 20 6 -0.000000213 -0.000000477 -0.000000447 21 6 -0.000000068 -0.000000736 -0.000000376 22 6 -0.000000240 -0.000001059 -0.000000529 23 6 -0.000000276 -0.000001378 -0.000000747 24 6 -0.000000469 -0.000001143 -0.000000845 25 6 -0.000000455 -0.000000695 -0.000000564 26 6 0.000000014 0.000000575 0.000000147 27 6 -0.000000160 0.000000381 0.000000021 28 6 -0.000000244 0.000000648 0.000000047 29 6 -0.000000008 0.000000946 0.000000365 30 6 0.000000106 0.000001136 0.000000597 31 6 0.000000081 0.000000957 0.000000417 32 1 0.000000966 -0.000001131 0.000000192 33 1 0.000000918 0.000000226 0.000000716 34 1 -0.000000195 -0.000000082 -0.000000173 35 1 0.000000010 0.000000984 0.000000361 36 1 -0.000000032 0.000000213 0.000000053 37 1 0.000000092 -0.000000559 -0.000000159 38 1 -0.000000036 -0.000001256 -0.000000529 39 1 -0.000000598 -0.000001339 -0.000000960 40 1 -0.000000481 -0.000000636 -0.000000565 41 1 -0.000000324 0.000000114 -0.000000134 42 1 -0.000000093 0.000001122 0.000000401 43 1 0.000000236 0.000001431 0.000000739 44 1 0.000000581 0.000000443 0.000000636 45 1 0.000000493 0.000000044 0.000000355 46 1 -0.000000716 0.000000550 -0.000000261 47 1 -0.000000733 0.000001024 -0.000000076 48 1 -0.000000636 0.000000993 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000033 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= -9.55D-12 DEPred=-9.81D-12 R= 9.74D-01 Trust test= 9.74D-01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.49235854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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-0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97792 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 0.00000 0.00000 0.00000 0.00000 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86643 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87563 0.00000 0.00000 0.00002 0.00002 2.87564 D74 -0.26699 0.00000 0.00000 0.00002 0.00002 -0.26697 D75 -0.28152 0.00000 0.00000 0.00002 0.00002 -0.28150 D76 2.85905 0.00000 0.00000 0.00002 0.00002 2.85907 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.147299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976949 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090109 6 7 0 2.123542 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551742 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042732 11.808911 5.576657 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366640 7.119362 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691932 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327920 5.932783 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504868 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864036 6.076390 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733968 7.070128 8.957614 37 1 0 -1.029346 6.766349 10.479663 38 1 0 0.623670 5.733458 11.974789 39 1 0 3.196922 4.969032 8.608388 40 1 0 1.518715 5.986870 7.104744 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822338 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486055 6.498851 3.638390 47 1 0 -2.261371 6.517981 3.635953 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441708 3.878010 5.595185 2.844825 0.000000 6 N 5.932558 5.178541 6.183398 3.081118 1.348558 7 N 7.627051 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212738 5.836307 6.158336 4.061085 2.081102 11 C 6.590343 4.010530 5.247917 3.810311 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920381 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722177 10.823921 6.068075 7.047831 22 C 6.069150 9.946561 11.619022 6.954020 7.956436 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292587 9.301213 9.891620 5.598231 7.132997 25 C 4.977818 7.982351 8.955252 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000491 6.911408 6.799196 4.784351 3.123217 33 H 6.770911 3.402649 5.061327 4.301730 2.134859 34 H 4.095729 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844085 37 H 4.418989 8.735079 11.356063 6.572390 7.302796 38 H 6.765739 10.809870 12.668629 7.976315 8.807530 39 H 7.118185 9.739656 9.728016 5.785084 7.457335 40 H 4.922086 7.360934 7.943742 3.609382 5.608156 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146275 2.310779 6.150719 3.359431 2.072050 45 H 3.494617 3.840855 6.765599 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569879 3.940319 5.954645 48 H 4.608885 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983161 17 C 6.031012 8.037040 2.305437 7.755986 7.346727 18 C 5.243600 7.367131 1.377548 6.858367 6.549690 19 C 8.245452 10.393315 6.482126 1.162500 9.107792 20 C 5.632264 7.869114 2.461145 5.389698 6.856535 21 C 6.549683 8.800984 3.730701 4.829858 7.730489 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192204 9.404041 5.085669 2.591194 8.173181 24 C 6.365100 8.535518 4.248331 3.508818 7.347673 25 C 5.532536 7.729264 2.867771 4.830918 6.648192 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388662 4.473573 5.177136 11.499835 4.768887 28 C 5.472383 5.046933 6.526385 12.812882 5.613629 29 C 6.164077 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901068 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138147 36 H 6.901059 8.926671 3.349461 7.712915 8.201049 37 H 6.922057 9.126755 4.072060 5.633705 8.127036 38 H 8.106184 10.337683 5.833589 3.491102 9.148721 39 H 6.621084 8.679519 4.888204 3.492273 7.483256 40 H 5.116831 7.208219 2.520876 5.645223 6.209174 41 H 4.180578 4.546512 4.919689 10.691038 4.575844 42 H 7.111249 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629149 6.663780 47 H 6.634472 7.915123 3.468625 10.540271 7.739107 48 H 6.076571 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782709 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256381 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380390 6.405425 6.522586 6.142144 6.763099 22 C 9.260053 7.483844 7.588120 7.339695 7.878683 23 C 9.258148 7.670876 7.619602 7.537170 7.927588 24 C 8.369467 6.824732 6.587478 6.593315 6.867896 25 C 7.391700 5.626497 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725352 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125517 5.740504 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099622 8.346829 8.550958 8.270923 8.856913 39 H 8.616822 7.279892 6.927659 7.069042 7.210613 40 H 6.838837 5.136521 4.613809 4.607241 4.787294 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948968 7.063356 8.907659 7.160203 33 H 5.721094 7.615806 7.214211 11.288829 8.079672 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132749 5.001088 9.872145 6.121533 45 H 2.554505 3.921226 3.532264 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430390 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599130 9.350889 8.127889 7.044129 28 C 10.075428 10.982003 10.709318 9.464467 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322952 11.429224 11.445689 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134797 7.873264 32 H 7.943719 8.392721 8.114935 7.343044 6.834454 33 H 9.099050 10.063893 10.120569 9.215955 8.157970 34 H 5.100228 5.994691 5.839508 4.721672 3.527330 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272168 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380570 6.398140 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245443 8.554776 7.776734 6.540901 45 H 5.419376 6.517943 6.812131 6.091202 4.901684 46 H 6.433014 7.420055 7.299395 6.144404 4.914534 47 H 6.774087 7.930518 8.086625 7.124351 5.812854 48 H 7.825884 8.928167 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415524 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997051 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210832 37 H 8.335295 9.139561 10.509380 11.159056 10.518850 38 H 10.049179 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880834 6.106262 7.444981 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851140 8.754381 8.538564 5.212289 5.205248 37 H 9.142108 8.406955 9.278359 5.630288 6.814950 38 H 11.035549 9.153122 10.906486 7.019331 8.938879 39 H 9.428650 7.389060 9.489430 5.009779 8.078516 40 H 7.113413 6.462120 7.567512 2.739427 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675753 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406775 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314872 5.415137 42 H 11.087599 12.242177 13.914307 11.557610 9.474967 43 H 9.723906 11.167452 13.133741 11.531385 9.223011 44 H 6.023364 7.103455 9.054748 8.290133 6.096466 45 H 4.826320 5.526144 7.338613 6.660494 4.587260 46 H 5.802897 6.868022 8.444694 6.372248 4.036933 47 H 5.371061 6.958156 8.858618 7.544356 5.157871 48 H 6.700405 8.105633 9.917239 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404352 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509015615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 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 -0.000000001 0.000000690 0.000000209 2 9 0.000000300 0.000001120 0.000000665 3 9 -0.000000359 0.000000430 -0.000000099 4 8 -0.000000142 -0.000000027 -0.000000125 5 7 0.000000671 -0.000000066 0.000000337 6 7 0.000000695 -0.000000570 0.000000200 7 7 0.000001032 -0.000000427 0.000000474 8 7 -0.000000306 0.000000144 -0.000000244 9 7 -0.000000481 -0.000002078 -0.000001189 10 6 0.000000936 -0.000000774 0.000000322 11 6 0.000000846 -0.000000168 0.000000565 12 6 0.000000433 0.000000167 0.000000433 13 6 -0.000000037 0.000000420 0.000000069 14 6 -0.000000210 0.000000656 0.000000199 15 6 -0.000000573 0.000000810 -0.000000064 16 6 -0.000000010 0.000000384 0.000000092 17 6 -0.000000112 0.000000230 0.000000108 18 6 -0.000000108 -0.000000119 -0.000000155 19 6 -0.000000322 -0.000001806 -0.000000922 20 6 -0.000000206 -0.000000536 -0.000000337 21 6 -0.000000058 -0.000000704 -0.000000256 22 6 -0.000000079 -0.000001127 -0.000000549 23 6 -0.000000426 -0.000001286 -0.000000825 24 6 -0.000000463 -0.000001177 -0.000000759 25 6 -0.000000337 -0.000000803 -0.000000584 26 6 0.000000016 0.000000548 0.000000250 27 6 -0.000000267 0.000000427 0.000000108 28 6 -0.000000202 0.000000570 0.000000158 29 6 -0.000000083 0.000000981 0.000000331 30 6 0.000000090 0.000001152 0.000000542 31 6 0.000000272 0.000000864 0.000000540 32 1 0.000000977 -0.000001088 0.000000198 33 1 0.000000893 0.000000214 0.000000683 34 1 -0.000000128 -0.000000165 -0.000000145 35 1 -0.000000021 0.000000882 0.000000375 36 1 -0.000000012 0.000000192 0.000000127 37 1 0.000000065 -0.000000509 -0.000000166 38 1 -0.000000026 -0.000001240 -0.000000547 39 1 -0.000000624 -0.000001348 -0.000000957 40 1 -0.000000519 -0.000000611 -0.000000607 41 1 -0.000000279 0.000000103 -0.000000171 42 1 -0.000000094 0.000001126 0.000000391 43 1 0.000000230 0.000001435 0.000000736 44 1 0.000000673 0.000000461 0.000000606 45 1 0.000000514 0.000000037 0.000000342 46 1 -0.000000778 0.000000550 -0.000000284 47 1 -0.000000745 0.000001032 -0.000000076 48 1 -0.000000637 0.000001007 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000028 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= 9.55D-12 DEPred=-4.15D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.13194427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 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0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.113712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993771 10.815509 2.800091 3 9 0 2.388013 9.358656 -0.035171 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111582 11.204815 5.090110 6 7 0 2.123535 10.932248 5.938794 7 7 0 2.689365 12.625414 4.551746 8 7 0 -0.489882 7.380823 6.490543 9 7 0 3.765742 4.211889 11.969807 10 6 0 3.042723 11.808921 5.576662 11 6 0 1.465894 12.211279 4.272134 12 6 0 -0.110286 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366634 7.119359 3.456405 16 6 0 -1.476255 7.894441 5.808790 17 6 0 -2.183981 7.277414 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980459 4.691922 11.259663 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115448 6.359804 10.059217 22 6 0 0.815435 5.786077 10.908557 23 6 0 2.015122 5.281610 10.386988 24 6 0 2.268597 5.359667 9.011266 25 6 0 1.327911 5.932762 8.170682 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185956 9.288724 1.978980 28 6 0 1.300805 9.718923 0.666420 29 6 0 0.337350 10.504867 0.054685 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000722 11.864049 6.076398 33 1 0 0.809907 12.608174 3.509858 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977884 4.142841 36 1 0 -2.733965 7.070134 8.957617 37 1 0 -1.029327 6.766383 10.479667 38 1 0 0.623687 5.733486 11.974792 39 1 0 3.196904 4.968992 8.608380 40 1 0 1.518699 5.986837 7.104737 41 1 0 1.958578 8.674419 2.424220 42 1 0 0.461079 10.822336 -0.974528 43 1 0 -1.567675 11.481683 0.370862 44 1 0 -0.941767 11.084260 4.839886 45 1 0 -0.250789 10.109816 6.149148 46 1 0 -0.486050 6.498849 3.638393 47 1 0 -2.261365 6.517977 3.635952 48 1 0 -1.366065 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792784 0.000000 5 N 5.441702 3.878010 5.595184 2.844825 0.000000 6 N 5.932551 5.178542 6.183397 3.081119 1.348558 7 N 7.627045 5.317501 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134185 9.003076 10.162470 10 C 7.212732 5.836308 6.158337 4.061087 2.081102 11 C 6.590337 4.010531 5.247917 3.810311 1.344467 12 C 4.083890 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712528 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920376 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235304 7.969155 9.163725 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722174 10.823913 6.068068 7.047820 22 C 6.069151 9.946559 11.619014 6.954014 7.956428 23 C 6.759136 10.210596 11.197444 6.756147 7.997354 24 C 6.292586 9.301219 9.891622 5.598237 7.133015 25 C 4.977817 7.982358 8.955255 4.460303 6.109932 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000485 6.911409 6.799198 4.784354 3.123217 33 H 6.770906 3.402650 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844080 37 H 4.418991 8.735071 11.356051 6.572378 7.302773 38 H 6.765740 10.809865 12.668619 7.976307 8.807515 39 H 7.118184 9.739665 9.728022 5.785096 7.457364 40 H 4.922084 7.360944 7.943749 3.609398 5.608187 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146270 2.310780 6.150718 3.359431 2.072049 45 H 3.494611 3.840856 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471179 2.622918 5.177453 47 H 3.462106 4.386234 6.569879 3.940319 5.954645 48 H 4.608889 3.467645 4.877598 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177863 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357252 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983160 17 C 6.031007 8.037035 2.305437 7.755985 7.346721 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245461 10.393323 6.482126 1.162500 9.107801 20 C 5.632266 7.869115 2.461145 5.389698 6.856536 21 C 6.549670 8.800970 3.730699 4.829858 7.730474 22 C 7.272740 9.523507 4.875029 3.508366 8.346530 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365122 8.535540 4.248332 3.508817 7.347697 25 C 5.532558 7.729285 2.867773 4.830918 6.648215 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472383 5.046935 6.526384 12.812880 5.613631 29 C 6.164078 5.500205 7.201682 13.904156 6.285844 30 C 5.905937 5.406414 6.683359 13.777531 6.192898 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661419 1.081913 33 H 3.230183 2.148998 6.156227 12.280281 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901052 8.926665 3.349461 7.712913 8.201042 37 H 6.922029 9.126727 4.072057 5.633705 8.127007 38 H 8.106166 10.337664 5.833587 3.491101 9.148700 39 H 6.621120 8.679555 4.888206 3.492273 7.483295 40 H 5.116868 7.208254 2.520879 5.645223 6.209213 41 H 4.180578 4.546513 4.919688 10.691035 4.575846 42 H 7.111250 6.225437 8.275000 14.905523 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521520 4.186220 2.760637 9.208589 3.749924 46 H 5.635318 6.960767 2.985407 9.629142 6.663782 47 H 6.634472 7.915125 3.468623 10.540266 7.739108 48 H 6.076571 6.932350 4.175691 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207140 4.782705 4.811486 3.912241 4.669200 18 C 6.670126 4.379779 4.263667 3.667412 4.342863 19 C 10.375943 8.958930 8.918264 8.913416 9.256376 20 C 7.387263 5.359610 5.275726 4.929671 5.473851 21 C 8.380378 6.405417 6.522580 6.142142 6.763100 22 C 9.260045 7.483839 7.588115 7.339693 7.878682 23 C 9.258154 7.670880 7.619602 7.537170 7.927583 24 C 8.369486 6.824745 6.587485 6.593315 6.867889 25 C 7.391718 5.626512 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860490 5.904852 34 H 4.399751 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125511 5.740500 5.870766 4.948528 5.668805 37 H 8.625919 6.561962 6.816667 6.309085 7.040211 38 H 10.099606 8.346818 8.550951 8.270921 8.856914 39 H 8.616852 7.279912 6.927670 7.069043 7.210604 40 H 6.838868 5.136545 4.613823 4.607243 4.787283 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948962 7.063354 8.907669 7.160204 33 H 5.721093 7.615803 7.214210 11.288836 8.079673 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862876 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264160 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614416 9.866040 44 H 3.376299 5.132747 5.001089 9.872151 6.121536 45 H 2.554505 3.921221 3.532264 8.118614 4.475737 46 H 2.763839 4.791492 4.182291 8.565362 5.077940 47 H 2.689289 4.480351 4.393033 9.430385 5.579092 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029661 9.069746 9.021349 7.911983 6.702076 27 C 8.692667 9.599123 9.350887 8.127893 7.044133 28 C 10.075421 10.981996 10.709316 9.464470 8.405338 29 C 10.838692 11.844917 11.698454 10.508241 9.367751 30 C 10.322947 11.429220 11.445689 10.350148 9.120510 31 C 8.969665 10.099871 10.177890 9.134802 7.873269 32 H 7.943703 8.392709 8.114943 7.343071 6.834479 33 H 9.099039 10.063885 10.120574 9.215971 8.157986 34 H 5.100222 5.994686 5.839508 4.721678 3.527337 35 H 6.800812 8.069976 8.397360 7.540809 6.166303 36 H 2.928262 4.248906 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243313 9.035113 8.655636 7.380574 6.398144 42 H 11.915961 12.911126 12.735727 11.524928 10.406450 43 H 11.054719 12.213195 12.312600 11.262887 10.000606 44 H 7.088350 8.245439 8.554781 7.776748 6.540915 45 H 5.419367 6.517938 6.812137 6.091218 4.901701 46 H 6.433014 7.420053 7.299388 6.144394 4.914525 47 H 6.774092 7.930521 8.086621 7.124342 5.812845 48 H 7.825883 8.928165 8.927560 7.815997 6.534530 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415526 7.178349 7.192352 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997052 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335284 9.139549 10.509369 11.159046 10.518840 38 H 10.049171 10.624129 12.009225 12.842780 12.380975 39 H 8.133353 8.164125 9.446257 10.582469 10.566457 40 H 5.880845 6.106272 7.444990 8.456442 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851140 8.754373 8.538559 5.212288 5.205248 37 H 9.142099 8.406923 9.278337 5.630277 6.814946 38 H 11.035543 9.153098 10.906471 7.019324 8.938877 39 H 9.428659 7.389104 9.489457 5.009789 8.078518 40 H 7.113423 6.462162 7.567539 2.739444 5.624334 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246589 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305361 0.000000 38 H 4.707844 2.456568 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472513 0.000000 41 H 8.202376 8.801045 10.081887 7.314880 5.415148 42 H 11.087599 12.242167 13.914299 11.557616 9.474974 43 H 9.723906 11.167444 13.133735 11.531394 9.223020 44 H 6.023362 7.103439 9.054739 8.290153 6.096488 45 H 4.826315 5.526124 7.338602 6.660516 4.587286 46 H 5.802899 6.868024 8.444693 6.372235 4.036919 47 H 5.371066 6.958165 8.858623 7.544342 5.157855 48 H 6.700408 8.105634 9.917238 8.081455 5.697077 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490490 6.392858 6.056013 4.762064 4.404352 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508223424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000007 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 756. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000654 0.000000330 2 9 0.000000318 0.000001113 0.000000695 3 9 -0.000000414 0.000000429 -0.000000053 4 8 -0.000000110 -0.000000030 -0.000000085 5 7 0.000000668 -0.000000195 0.000000432 6 7 0.000000755 -0.000000585 0.000000303 7 7 0.000000972 -0.000000528 0.000000469 8 7 -0.000000023 -0.000000095 0.000000072 9 7 -0.000000390 -0.000002134 -0.000001109 10 6 0.000000866 -0.000000732 0.000000247 11 6 0.000000911 -0.000000012 0.000000498 12 6 0.000000511 0.000000186 0.000000335 13 6 0.000000118 0.000000273 0.000000259 14 6 -0.000000124 0.000000625 0.000000098 15 6 -0.000000638 0.000000837 -0.000000064 16 6 -0.000000348 0.000000497 0.000000084 17 6 0.000000038 0.000000203 -0.000000006 18 6 -0.000000183 -0.000000067 -0.000000112 19 6 -0.000000509 -0.000001678 -0.000001090 20 6 -0.000000221 -0.000000491 -0.000000408 21 6 -0.000000070 -0.000000721 -0.000000401 22 6 -0.000000166 -0.000001103 -0.000000545 23 6 -0.000000241 -0.000001392 -0.000000718 24 6 -0.000000460 -0.000001153 -0.000000774 25 6 -0.000000460 -0.000000707 -0.000000551 26 6 -0.000000008 0.000000563 0.000000223 27 6 -0.000000096 0.000000363 -0.000000025 28 6 -0.000000236 0.000000646 0.000000037 29 6 -0.000000034 0.000000946 0.000000390 30 6 0.000000140 0.000001133 0.000000542 31 6 0.000000050 0.000001000 0.000000393 32 1 0.000000968 -0.000001125 0.000000188 33 1 0.000000890 0.000000230 0.000000687 34 1 -0.000000205 -0.000000095 -0.000000163 35 1 -0.000000025 0.000000979 0.000000357 36 1 -0.000000008 0.000000217 0.000000028 37 1 0.000000091 -0.000000564 -0.000000164 38 1 -0.000000042 -0.000001263 -0.000000533 39 1 -0.000000602 -0.000001324 -0.000000958 40 1 -0.000000483 -0.000000619 -0.000000569 41 1 -0.000000312 0.000000105 -0.000000134 42 1 -0.000000096 0.000001119 0.000000414 43 1 0.000000242 0.000001426 0.000000751 44 1 0.000000582 0.000000453 0.000000612 45 1 0.000000495 0.000000025 0.000000365 46 1 -0.000000723 0.000000550 -0.000000260 47 1 -0.000000747 0.000001030 -0.000000067 48 1 -0.000000637 0.000001009 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000037 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 3.64D-12 DEPred=-3.11D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.30705998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -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 0.000018 0.000004 NO Predicted change in Energy=-7.291030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695877 2 9 0 -1.993768 10.815516 2.800097 3 9 0 2.388004 9.358648 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090108 6 7 0 2.123545 10.932239 5.938790 7 7 0 2.689377 12.625403 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211905 11.969813 10 6 0 3.042736 11.808908 5.576654 11 6 0 1.465903 12.211272 4.272131 12 6 0 -0.110280 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894442 5.808791 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691935 11.259668 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115465 6.359776 10.059214 22 6 0 0.815419 5.786052 10.908555 23 6 0 2.015123 5.281618 10.386992 24 6 0 2.268612 5.359703 9.011274 25 6 0 1.327925 5.932794 8.170689 26 6 0 0.069553 9.646426 2.735329 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666416 29 6 0 0.337345 10.504868 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864032 6.076386 33 1 0 0.809915 12.608171 3.509857 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977891 4.142844 36 1 0 -2.733970 7.070127 8.957614 37 1 0 -1.029357 6.766328 10.479661 38 1 0 0.623659 5.733439 11.974787 39 1 0 3.196932 4.969053 8.608392 40 1 0 1.518724 5.986889 7.104747 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461073 10.822338 -0.974529 43 1 0 -1.567675 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250782 10.109813 6.149149 46 1 0 -0.486058 6.498851 3.638390 47 1 0 -2.261373 6.517983 3.635955 48 1 0 -1.366075 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844826 0.000000 6 N 5.932561 5.178541 6.183399 3.081118 1.348558 7 N 7.627053 5.317498 5.639355 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342716 12.683192 13.134190 9.003075 10.162460 10 C 7.212741 5.836306 6.158336 4.061085 2.081102 11 C 6.590345 4.010529 5.247918 3.810310 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713002 6.334364 9.519323 4.972457 5.920383 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163716 20 C 3.979620 7.630072 9.466302 4.743876 6.049293 21 C 4.695143 8.722180 10.823925 6.068079 7.047839 22 C 6.069150 9.946564 11.619026 6.954023 7.956442 23 C 6.759137 10.210593 11.197449 6.756147 7.997347 24 C 6.292587 9.301210 9.891619 5.598227 7.132988 25 C 4.977818 7.982348 8.955250 4.460292 6.109904 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911407 6.799196 4.784351 3.123217 33 H 6.770913 3.402648 5.061327 4.301730 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844088 37 H 4.418988 8.735085 11.356069 6.572397 7.302811 38 H 6.765738 10.809873 12.668635 7.976321 8.807540 39 H 7.118186 9.739650 9.728012 5.785078 7.457321 40 H 4.922088 7.360928 7.943736 3.609373 5.608139 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433816 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494620 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386235 6.569878 3.940318 5.954645 48 H 4.608884 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177851 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955385 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357259 6.777160 16 C 4.712078 6.427649 1.304425 8.888074 5.983162 17 C 6.031015 8.037043 2.305437 7.755986 7.346730 18 C 5.243601 7.367133 1.377548 6.858367 6.549691 19 C 8.245450 10.393313 6.482126 1.162500 9.107790 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549693 8.800994 3.730702 4.829857 7.730499 22 C 7.272757 9.523526 4.875031 3.508366 8.346550 23 C 7.192203 9.404040 5.085669 2.591194 8.173180 24 C 6.365090 8.535508 4.248330 3.508817 7.347662 25 C 5.532526 7.729254 2.867770 4.830918 6.648182 26 C 4.016760 4.363155 4.421263 11.334530 4.646425 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812883 5.613629 29 C 6.164078 5.500202 7.201683 13.904158 6.285841 30 C 5.905937 5.406411 6.683359 13.777530 6.192895 31 C 4.901068 4.857242 5.358595 12.559020 5.422564 32 H 2.100242 2.150325 6.358956 9.661405 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122871 3.320553 10.940878 6.138146 36 H 6.901062 8.926674 3.349461 7.712916 8.201053 37 H 6.922074 9.126773 4.072061 5.633705 8.127055 38 H 8.106197 10.337697 5.833590 3.491102 9.148735 39 H 6.621067 8.679501 4.888203 3.492273 7.483237 40 H 5.116811 7.208200 2.520874 5.645222 6.209154 41 H 4.180579 4.546512 4.919689 10.691039 4.575845 42 H 7.111249 6.225434 8.275001 14.905525 7.110295 43 H 6.702892 6.075382 7.445077 14.691177 6.961550 44 H 3.259876 3.955163 4.079740 10.964747 4.116327 45 H 2.521520 4.186221 2.760632 9.208579 3.749924 46 H 5.635316 6.960763 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958923 8.918262 8.913417 9.256382 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380398 6.405431 6.522590 6.142145 6.763098 22 C 9.260060 7.483848 7.588123 7.339696 7.878682 23 C 9.258147 7.670874 7.619601 7.537171 7.927589 24 C 8.369458 6.824725 6.587475 6.593314 6.867899 25 C 7.391690 5.626490 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725352 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740506 5.870769 4.948528 5.668801 37 H 8.625959 6.561991 6.816685 6.309091 7.040206 38 H 10.099634 8.346836 8.550963 8.270924 8.856912 39 H 8.616807 7.279881 6.927653 7.069040 7.210617 40 H 6.838820 5.136508 4.613801 4.607239 4.787299 41 H 4.020808 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769542 7.948972 7.063358 8.907657 7.160204 33 H 5.721094 7.615808 7.214211 11.288827 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489473 1.080639 2.215284 6.603784 2.939299 37 H 4.825908 2.737477 2.728303 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376298 5.132750 5.001088 9.872142 6.121532 45 H 2.554506 3.921228 3.532264 8.118604 4.475733 46 H 2.763839 4.791490 4.182293 8.565371 5.077944 47 H 2.689287 4.480344 4.393032 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029670 9.069754 9.021350 7.911975 6.702068 27 C 8.692678 9.599133 9.350889 8.127887 7.044126 28 C 10.075431 10.982006 10.709319 9.464465 8.405332 29 C 10.838701 11.844926 11.698456 10.508235 9.367745 30 C 10.322955 11.429227 11.445690 10.350140 9.120503 31 C 8.969673 10.099877 10.177890 9.134794 7.873261 32 H 7.943731 8.392731 8.114934 7.343032 6.834443 33 H 9.099057 10.063899 10.120568 9.215946 8.157962 34 H 5.100232 5.994694 5.839509 4.721669 3.527326 35 H 6.800814 8.069978 8.397360 7.540807 6.166300 36 H 2.928258 4.248903 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243324 9.035124 8.655639 7.380568 6.398137 42 H 11.915970 12.911135 12.735730 11.524922 10.406444 43 H 11.054727 12.213201 12.312599 11.262880 10.000598 44 H 7.088361 8.245446 8.554774 7.776728 6.540894 45 H 5.419382 6.517947 6.812129 6.091194 4.901676 46 H 6.433014 7.420055 7.299397 6.144408 4.914538 47 H 6.774084 7.930516 8.086626 7.124355 5.812858 48 H 7.825883 8.928167 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615571 5.598573 6.415524 7.178346 7.192349 33 H 3.149597 3.674746 4.083368 4.072521 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305981 9.593718 10.024598 9.210832 37 H 8.335301 9.139567 10.509386 11.159062 10.518856 38 H 10.049183 10.624143 12.009239 12.842793 12.380986 39 H 8.133338 8.164112 9.446245 10.582457 10.566444 40 H 5.880827 6.106255 7.444976 8.456428 8.301200 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754385 8.538566 5.212290 5.205248 37 H 9.142114 8.406976 9.278373 5.630294 6.814952 38 H 11.035554 9.153138 10.906496 7.019336 8.938880 39 H 9.428645 7.389038 9.489416 5.009773 8.078514 40 H 7.113406 6.462098 7.567497 2.739418 5.624330 41 H 3.368912 5.261414 4.239398 3.170842 4.520486 42 H 3.389608 7.957999 4.839485 6.929729 6.060678 43 H 2.135774 7.981625 4.095748 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025011 46 H 4.245928 7.406774 6.246587 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305347 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763604 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801064 10.081902 7.314867 5.415130 42 H 11.087599 12.242183 13.914312 11.557605 9.474961 43 H 9.723906 11.167458 13.133746 11.531380 9.223006 44 H 6.023365 7.103465 9.054754 8.290123 6.096454 45 H 4.826323 5.526156 7.338620 6.660482 4.587245 46 H 5.802896 6.868020 8.444693 6.372253 4.036941 47 H 5.371058 6.958150 8.858614 7.544363 5.157880 48 H 6.700404 8.105631 9.917238 8.081468 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903236 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509120658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3497. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000695 0.000000209 2 9 0.000000337 0.000001103 0.000000637 3 9 -0.000000359 0.000000436 -0.000000102 4 8 -0.000000151 -0.000000023 -0.000000119 5 7 0.000000719 -0.000000096 0.000000362 6 7 0.000000642 -0.000000549 0.000000128 7 7 0.000001076 -0.000000394 0.000000489 8 7 -0.000000404 0.000000184 -0.000000302 9 7 -0.000000518 -0.000002049 -0.000001223 10 6 0.000000928 -0.000000797 0.000000344 11 6 0.000000822 -0.000000204 0.000000591 12 6 0.000000440 0.000000181 0.000000481 13 6 -0.000000048 0.000000413 0.000000073 14 6 -0.000000235 0.000000689 0.000000206 15 6 -0.000000550 0.000000793 -0.000000063 16 6 0.000000178 0.000000337 0.000000106 17 6 -0.000000123 0.000000215 0.000000148 18 6 -0.000000131 -0.000000102 -0.000000180 19 6 -0.000000173 -0.000001910 -0.000000783 20 6 -0.000000188 -0.000000569 -0.000000250 21 6 -0.000000104 -0.000000656 -0.000000337 22 6 -0.000000178 -0.000001087 -0.000000518 23 6 -0.000000432 -0.000001279 -0.000000843 24 6 -0.000000445 -0.000001170 -0.000000883 25 6 -0.000000384 -0.000000794 -0.000000610 26 6 -0.000000001 0.000000556 0.000000275 27 6 -0.000000235 0.000000418 0.000000095 28 6 -0.000000168 0.000000541 0.000000188 29 6 -0.000000117 0.000001004 0.000000324 30 6 0.000000100 0.000001146 0.000000532 31 6 0.000000215 0.000000897 0.000000571 32 1 0.000000986 -0.000001077 0.000000196 33 1 0.000000872 0.000000217 0.000000654 34 1 -0.000000118 -0.000000169 -0.000000162 35 1 -0.000000039 0.000000863 0.000000371 36 1 0.000000017 0.000000193 0.000000118 37 1 0.000000094 -0.000000500 -0.000000166 38 1 -0.000000010 -0.000001237 -0.000000507 39 1 -0.000000609 -0.000001372 -0.000000952 40 1 -0.000000529 -0.000000615 -0.000000598 41 1 -0.000000275 0.000000104 -0.000000177 42 1 -0.000000091 0.000001125 0.000000385 43 1 0.000000231 0.000001430 0.000000740 44 1 0.000000669 0.000000469 0.000000576 45 1 0.000000522 0.000000036 0.000000333 46 1 -0.000000785 0.000000548 -0.000000286 47 1 -0.000000753 0.000001036 -0.000000073 48 1 -0.000000637 0.000001017 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000618 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 0.000000046 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.36D-12 DEPred=-7.29D-12 R= 1.87D-01 Trust test= 1.87D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.81588002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 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0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.267449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815507 2.800089 3 9 0 2.388016 9.358658 -0.035169 4 8 0 1.080972 8.426203 4.480685 5 7 0 1.111580 11.204816 5.090111 6 7 0 2.123532 10.932250 5.938796 7 7 0 2.689362 12.625417 4.551749 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765741 4.211886 11.969805 10 6 0 3.042720 11.808924 5.576665 11 6 0 1.465891 12.211280 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055153 9.193705 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119358 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691920 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359814 10.059218 22 6 0 0.815440 5.786085 10.908557 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268592 5.359656 9.011263 25 6 0 1.327907 5.932752 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504867 0.054686 30 6 0 -0.781142 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864052 6.076402 33 1 0 0.809905 12.608175 3.509858 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070135 8.957618 37 1 0 -1.029317 6.766402 10.479669 38 1 0 0.623696 5.733503 11.974793 39 1 0 3.196896 4.968973 8.608376 40 1 0 1.518690 5.986820 7.104734 41 1 0 1.958580 8.674421 2.424222 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567675 11.481681 0.370861 44 1 0 -0.941769 11.084260 4.839885 45 1 0 -0.250792 10.109816 6.149148 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261363 6.517976 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878011 5.595183 2.844825 0.000000 6 N 5.932549 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317502 5.639356 4.497263 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342716 12.683197 13.134184 9.003076 10.162472 10 C 7.212729 5.836309 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235302 7.969155 9.163726 20 C 3.979620 7.630074 9.466298 4.743874 6.049294 21 C 4.695145 8.722171 10.823910 6.068064 7.047812 22 C 6.069151 9.946557 11.619011 6.954011 7.956423 23 C 6.759136 10.210597 11.197443 6.756147 7.997355 24 C 6.292585 9.301222 9.891623 5.598240 7.133023 25 C 4.977816 7.982361 8.955256 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684737 3.674167 32 H 8.000482 6.911410 6.799199 4.784354 3.123217 33 H 6.770905 3.402651 5.061325 4.301730 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036189 6.844078 37 H 4.418991 8.735066 11.356046 6.572372 7.302760 38 H 6.765741 10.809861 12.668614 7.976302 8.807506 39 H 7.118183 9.739671 9.728026 5.785102 7.457377 40 H 4.922082 7.360949 7.943754 3.609407 5.608202 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765581 5.433818 44 H 4.146269 2.310780 6.150717 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177454 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177865 11.268258 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955400 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245462 10.393325 6.482126 1.162500 9.107803 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549661 8.800962 3.730698 4.829858 7.730464 22 C 7.272733 9.523500 4.875029 3.508366 8.346522 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365131 8.535549 4.248332 3.508818 7.347707 25 C 5.532567 7.729294 2.867773 4.830918 6.648225 26 C 4.016760 4.363158 4.421262 11.334530 4.646428 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046936 6.526383 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904156 6.285844 30 C 5.905938 5.406415 6.683359 13.777531 6.192898 31 C 4.901069 4.857246 5.358595 12.559022 5.422567 32 H 2.100242 2.150325 6.358958 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280283 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901049 8.926662 3.349461 7.712912 8.201038 37 H 6.922014 9.126712 4.072055 5.633706 8.126990 38 H 8.106155 10.337652 5.833586 3.491102 9.148687 39 H 6.621135 8.679570 4.888206 3.492273 7.483312 40 H 5.116886 7.208271 2.520880 5.645223 6.209231 41 H 4.180578 4.546513 4.919687 10.691034 4.575845 42 H 7.111250 6.225438 8.275000 14.905522 7.110298 43 H 6.702894 6.075386 7.445078 14.691179 6.961553 44 H 3.259875 3.955162 4.079745 10.964759 4.116326 45 H 2.521520 4.186220 2.760638 9.208592 3.749924 46 H 5.635318 6.960768 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782704 4.811486 3.912242 4.669201 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375944 8.958932 8.918265 8.913416 9.256374 20 C 7.387263 5.359610 5.275726 4.929671 5.473850 21 C 8.380370 6.405412 6.522577 6.142141 6.763101 22 C 9.260039 7.483835 7.588113 7.339693 7.878682 23 C 9.258155 7.670881 7.619603 7.537169 7.927582 24 C 8.369494 6.824752 6.587488 6.593316 6.867886 25 C 7.391726 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625905 6.561952 6.816661 6.309083 7.040213 38 H 10.099596 8.346812 8.550947 8.270919 8.856915 39 H 8.616866 7.279922 6.927675 7.069044 7.210600 40 H 6.838882 5.136557 4.613830 4.607244 4.787278 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769540 7.948959 7.063352 8.907670 7.160203 33 H 5.721094 7.615802 7.214210 11.288837 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737485 2.728302 4.581503 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407323 40 H 3.779971 4.033662 2.685930 4.590965 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614417 9.866040 44 H 3.376300 5.132746 5.001089 9.872153 6.121537 45 H 2.554505 3.921219 3.532263 8.118616 4.475737 46 H 2.763838 4.791493 4.182291 8.565359 5.077939 47 H 2.689289 4.480353 4.393034 9.430384 5.579093 48 H 3.434350 5.703664 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029657 9.069743 9.021349 7.911986 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044135 28 C 10.075417 10.981993 10.709315 9.464472 8.405340 29 C 10.838688 11.844915 11.698453 10.508243 9.367753 30 C 10.322944 11.429218 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943692 8.392699 8.114943 7.343081 6.834489 33 H 9.099033 10.063880 10.120575 9.215978 8.157994 34 H 5.100218 5.994683 5.839508 4.721681 3.527340 35 H 6.800811 8.069976 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655635 7.380575 6.398147 42 H 11.915958 12.911123 12.735727 11.524929 10.406452 43 H 11.054717 12.213193 12.312600 11.262890 10.000609 44 H 7.088346 8.245436 8.554783 7.776754 6.540922 45 H 5.419362 6.517935 6.812139 6.091225 4.901708 46 H 6.433014 7.420053 7.299386 6.144390 4.914521 47 H 6.774095 7.930523 8.086620 7.124338 5.812841 48 H 7.825884 8.928165 8.927558 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335278 9.139543 10.509363 11.159041 10.518835 38 H 10.049167 10.624124 12.009220 12.842776 12.380971 39 H 8.133358 8.164129 9.446261 10.582473 10.566461 40 H 5.880852 6.106278 7.444995 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401824 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754369 8.538558 5.212287 5.205248 37 H 9.142093 8.406905 9.278325 5.630272 6.814944 38 H 11.035539 9.153084 10.906462 7.019320 8.938876 39 H 9.428664 7.389123 9.489469 5.009794 8.078519 40 H 7.113428 6.462181 7.567553 2.739452 5.624336 41 H 3.368912 5.261416 4.239396 3.170840 4.520489 42 H 3.389608 7.958003 4.839485 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675753 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959170 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801039 10.081882 7.314885 5.415154 42 H 11.087599 12.242162 13.914295 11.557620 9.474979 43 H 9.723907 11.167438 13.133732 11.531398 9.223025 44 H 6.023361 7.103430 9.054734 8.290163 6.096499 45 H 4.826313 5.526113 7.338596 6.660527 4.587299 46 H 5.802900 6.868026 8.444694 6.372230 4.036913 47 H 5.371069 6.958170 8.858627 7.544337 5.157847 48 H 6.700409 8.105635 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490492 6.392859 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508022776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000018 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2960. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2517 512. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000059 0.000000640 0.000000353 2 9 0.000000349 0.000001098 0.000000695 3 9 -0.000000416 0.000000427 -0.000000051 4 8 -0.000000126 -0.000000035 -0.000000063 5 7 0.000000658 -0.000000224 0.000000464 6 7 0.000000757 -0.000000590 0.000000342 7 7 0.000000939 -0.000000575 0.000000462 8 7 0.000000060 -0.000000137 0.000000099 9 7 -0.000000381 -0.000002144 -0.000001103 10 6 0.000000874 -0.000000694 0.000000219 11 6 0.000000919 0.000000040 0.000000470 12 6 0.000000548 0.000000198 0.000000292 13 6 0.000000150 0.000000199 0.000000297 14 6 -0.000000087 0.000000619 0.000000100 15 6 -0.000000679 0.000000857 -0.000000064 16 6 -0.000000514 0.000000535 0.000000057 17 6 0.000000031 0.000000222 -0.000000048 18 6 -0.000000177 -0.000000071 -0.000000077 19 6 -0.000000553 -0.000001640 -0.000001125 20 6 -0.000000216 -0.000000471 -0.000000452 21 6 -0.000000055 -0.000000746 -0.000000389 22 6 -0.000000157 -0.000001099 -0.000000553 23 6 -0.000000221 -0.000001408 -0.000000715 24 6 -0.000000473 -0.000001153 -0.000000736 25 6 -0.000000458 -0.000000692 -0.000000543 26 6 -0.000000001 0.000000575 0.000000164 27 6 -0.000000097 0.000000360 -0.000000024 28 6 -0.000000248 0.000000665 0.000000010 29 6 -0.000000007 0.000000939 0.000000390 30 6 0.000000135 0.000001127 0.000000581 31 6 0.000000000 0.000001008 0.000000382 32 1 0.000000960 -0.000001136 0.000000190 33 1 0.000000909 0.000000229 0.000000710 34 1 -0.000000210 -0.000000071 -0.000000179 35 1 -0.000000001 0.000001006 0.000000356 36 1 -0.000000028 0.000000220 0.000000028 37 1 0.000000091 -0.000000565 -0.000000154 38 1 -0.000000039 -0.000001257 -0.000000541 39 1 -0.000000610 -0.000001329 -0.000000959 40 1 -0.000000474 -0.000000637 -0.000000567 41 1 -0.000000328 0.000000110 -0.000000122 42 1 -0.000000094 0.000001118 0.000000410 43 1 0.000000240 0.000001427 0.000000746 44 1 0.000000560 0.000000446 0.000000630 45 1 0.000000487 0.000000037 0.000000364 46 1 -0.000000703 0.000000549 -0.000000254 47 1 -0.000000737 0.000001025 -0.000000071 48 1 -0.000000636 0.000000999 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000043 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= -1.41D-11 DEPred=-1.27D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.48456264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 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0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.000128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090109 6 7 0 2.123542 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551742 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211901 11.969812 10 6 0 3.042732 11.808911 5.576657 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691932 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327919 5.932782 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864035 6.076390 33 1 0 0.809913 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733968 7.070128 8.957614 37 1 0 -1.029346 6.766349 10.479663 38 1 0 0.623670 5.733458 11.974789 39 1 0 3.196922 4.969031 8.608388 40 1 0 1.518715 5.986869 7.104744 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941763 11.084259 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486055 6.498851 3.638390 47 1 0 -2.261371 6.517981 3.635953 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441708 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178541 6.183398 3.081118 1.348558 7 N 7.627051 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212738 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010530 5.247917 3.810311 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235307 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823921 6.068075 7.047830 22 C 6.069150 9.946561 11.619022 6.954020 7.956435 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292587 9.301213 9.891621 5.598231 7.132997 25 C 4.977818 7.982351 8.955253 4.460296 6.109913 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000491 6.911407 6.799196 4.784351 3.123217 33 H 6.770911 3.402649 5.061327 4.301730 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844085 37 H 4.418989 8.735079 11.356063 6.572390 7.302795 38 H 6.765739 10.809869 12.668629 7.976315 8.807529 39 H 7.118185 9.739656 9.728017 5.785085 7.457336 40 H 4.922086 7.360934 7.943742 3.609382 5.608156 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494617 3.840855 6.765599 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608885 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983161 17 C 6.031012 8.037039 2.305437 7.755986 7.346727 18 C 5.243599 7.367131 1.377548 6.858367 6.549690 19 C 8.245452 10.393314 6.482126 1.162500 9.107792 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549683 8.800984 3.730701 4.829858 7.730488 22 C 7.272749 9.523517 4.875030 3.508366 8.346541 23 C 7.192204 9.404041 5.085669 2.591194 8.173180 24 C 6.365100 8.535518 4.248330 3.508818 7.347673 25 C 5.532536 7.729264 2.867771 4.830918 6.648192 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472383 5.046933 6.526385 12.812882 5.613629 29 C 6.164077 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901068 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901058 8.926671 3.349461 7.712915 8.201049 37 H 6.922056 9.126755 4.072060 5.633705 8.127036 38 H 8.106184 10.337683 5.833588 3.491102 9.148720 39 H 6.621084 8.679519 4.888204 3.492273 7.483256 40 H 5.116831 7.208219 2.520876 5.645223 6.209174 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111249 6.225434 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629149 6.663779 47 H 6.634472 7.915123 3.468625 10.540271 7.739107 48 H 6.076571 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256381 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380389 6.405425 6.522586 6.142143 6.763099 22 C 9.260053 7.483844 7.588119 7.339695 7.878683 23 C 9.258148 7.670876 7.619601 7.537170 7.927588 24 C 8.369467 6.824732 6.587478 6.593315 6.867896 25 C 7.391700 5.626497 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725352 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625943 6.561979 6.816678 6.309089 7.040208 38 H 10.099622 8.346828 8.550958 8.270923 8.856914 39 H 8.616823 7.279892 6.927659 7.069042 7.210613 40 H 6.838837 5.136522 4.613809 4.607241 4.787294 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948968 7.063355 8.907658 7.160203 33 H 5.721093 7.615806 7.214210 11.288829 8.079672 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872144 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430390 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599130 9.350889 8.127890 7.044129 28 C 10.075428 10.982003 10.709319 9.464468 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322951 11.429224 11.445689 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134797 7.873264 32 H 7.943719 8.392721 8.114935 7.343044 6.834454 33 H 9.099049 10.063892 10.120568 9.215955 8.157970 34 H 5.100228 5.994691 5.839508 4.721673 3.527330 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243321 9.035120 8.655638 7.380571 6.398141 42 H 11.915966 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245442 8.554776 7.776734 6.540901 45 H 5.419375 6.517942 6.812131 6.091202 4.901684 46 H 6.433014 7.420055 7.299395 6.144404 4.914534 47 H 6.774087 7.930518 8.086625 7.124351 5.812854 48 H 7.825884 8.928167 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415524 7.178347 7.192350 33 H 3.149597 3.674746 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518849 38 H 10.049178 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880835 6.106263 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851140 8.754381 8.538563 5.212289 5.205248 37 H 9.142108 8.406955 9.278358 5.630288 6.814950 38 H 11.035549 9.153121 10.906485 7.019331 8.938879 39 H 9.428651 7.389060 9.489430 5.009779 8.078516 40 H 7.113413 6.462120 7.567513 2.739428 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314873 5.415138 42 H 11.087599 12.242177 13.914307 11.557610 9.474967 43 H 9.723906 11.167452 13.133741 11.531386 9.223012 44 H 6.023364 7.103455 9.054747 8.290133 6.096467 45 H 4.826320 5.526143 7.338612 6.660494 4.587260 46 H 5.802897 6.868022 8.444694 6.372248 4.036933 47 H 5.371061 6.958156 8.858618 7.544356 5.157871 48 H 6.700405 8.105633 9.917239 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903236 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509139779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2786 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1614 1396. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000020 0.000000690 0.000000185 2 9 0.000000324 0.000001111 0.000000644 3 9 -0.000000343 0.000000430 -0.000000114 4 8 -0.000000159 -0.000000020 -0.000000118 5 7 0.000000700 -0.000000049 0.000000340 6 7 0.000000651 -0.000000559 0.000000152 7 7 0.000001057 -0.000000395 0.000000468 8 7 -0.000000377 0.000000201 -0.000000346 9 7 -0.000000452 -0.000002094 -0.000001162 10 6 0.000000948 -0.000000796 0.000000349 11 6 0.000000805 -0.000000218 0.000000584 12 6 0.000000437 0.000000175 0.000000457 13 6 -0.000000063 0.000000437 0.000000032 14 6 -0.000000230 0.000000666 0.000000235 15 6 -0.000000562 0.000000804 -0.000000062 16 6 0.000000058 0.000000366 0.000000079 17 6 -0.000000158 0.000000234 0.000000131 18 6 -0.000000101 -0.000000130 -0.000000134 19 6 -0.000000448 -0.000001733 -0.000001035 20 6 -0.000000188 -0.000000554 -0.000000302 21 6 -0.000000067 -0.000000697 -0.000000228 22 6 -0.000000017 -0.000001153 -0.000000567 23 6 -0.000000364 -0.000001323 -0.000000766 24 6 -0.000000468 -0.000001186 -0.000000700 25 6 -0.000000306 -0.000000823 -0.000000597 26 6 0.000000024 0.000000552 0.000000234 27 6 -0.000000303 0.000000439 0.000000138 28 6 -0.000000187 0.000000545 0.000000197 29 6 -0.000000095 0.000000994 0.000000310 30 6 0.000000074 0.000001154 0.000000557 31 6 0.000000289 0.000000845 0.000000587 32 1 0.000000986 -0.000001080 0.000000200 33 1 0.000000894 0.000000214 0.000000680 34 1 -0.000000108 -0.000000175 -0.000000150 35 1 -0.000000015 0.000000859 0.000000379 36 1 -0.000000009 0.000000186 0.000000147 37 1 0.000000062 -0.000000497 -0.000000169 38 1 -0.000000032 -0.000001228 -0.000000558 39 1 -0.000000643 -0.000001345 -0.000000965 40 1 -0.000000529 -0.000000608 -0.000000617 41 1 -0.000000279 0.000000106 -0.000000180 42 1 -0.000000092 0.000001129 0.000000380 43 1 0.000000227 0.000001437 0.000000731 44 1 0.000000688 0.000000458 0.000000603 45 1 0.000000521 0.000000044 0.000000331 46 1 -0.000000789 0.000000550 -0.000000290 47 1 -0.000000744 0.000001032 -0.000000079 48 1 -0.000000637 0.000001006 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000617 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 0.000000042 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= -1.86D-11 DEPred=-7.00D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.47756031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.916422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111580 11.204816 5.090111 6 7 0 2.123532 10.932249 5.938796 7 7 0 2.689362 12.625417 4.551750 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765741 4.211887 11.969805 10 6 0 3.042720 11.808923 5.576665 11 6 0 1.465891 12.211280 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343191 4.379382 15 6 0 -1.366632 7.119358 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691921 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359814 10.059218 22 6 0 0.815440 5.786086 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268592 5.359656 9.011263 25 6 0 1.327907 5.932752 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864051 6.076402 33 1 0 0.809905 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070135 8.957618 37 1 0 -1.029317 6.766402 10.479669 38 1 0 0.623696 5.733504 11.974793 39 1 0 3.196896 4.968973 8.608376 40 1 0 1.518690 5.986819 7.104734 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567675 11.481682 0.370862 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250792 10.109815 6.149148 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261363 6.517975 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595183 2.844825 0.000000 6 N 5.932549 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317502 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342715 12.683196 13.134184 9.003075 10.162471 10 C 7.212729 5.836308 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235302 7.969155 9.163725 20 C 3.979620 7.630073 9.466298 4.743874 6.049293 21 C 4.695145 8.722171 10.823910 6.068064 7.047812 22 C 6.069151 9.946557 11.619011 6.954011 7.956422 23 C 6.759136 10.210596 11.197443 6.756146 7.997354 24 C 6.292585 9.301222 9.891624 5.598240 7.133022 25 C 4.977816 7.982361 8.955257 4.460307 6.109939 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000482 6.911409 6.799199 4.784354 3.123217 33 H 6.770905 3.402651 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036189 6.844077 37 H 4.418991 8.735065 11.356046 6.572372 7.302759 38 H 6.765741 10.809861 12.668614 7.976302 8.807505 39 H 7.118183 9.739670 9.728026 5.785101 7.457376 40 H 4.922083 7.360949 7.943755 3.609407 5.608202 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146268 2.310780 6.150717 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037032 2.305437 7.755985 7.346718 18 C 5.243596 7.367129 1.377548 6.858367 6.549686 19 C 8.245461 10.393323 6.482125 1.162500 9.107801 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549660 8.800961 3.730699 4.829857 7.730463 22 C 7.272731 9.523499 4.875029 3.508366 8.346521 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365131 8.535548 4.248332 3.508817 7.347706 25 C 5.532567 7.729293 2.867773 4.830918 6.648224 26 C 4.016760 4.363158 4.421262 11.334530 4.646428 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046935 6.526383 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905937 5.406415 6.683359 13.777530 6.192898 31 C 4.901069 4.857246 5.358595 12.559021 5.422567 32 H 2.100242 2.150325 6.358958 9.661420 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040980 1.904534 8.155326 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201038 37 H 6.922013 9.126711 4.072055 5.633705 8.126989 38 H 8.106153 10.337650 5.833586 3.491101 9.148685 39 H 6.621134 8.679570 4.888207 3.492273 7.483312 40 H 5.116886 7.208271 2.520880 5.645223 6.209231 41 H 4.180578 4.546513 4.919687 10.691034 4.575846 42 H 7.111250 6.225437 8.275000 14.905522 7.110298 43 H 6.702893 6.075386 7.445077 14.691178 6.961553 44 H 3.259875 3.955162 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635318 6.960767 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076571 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379778 4.263666 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913415 9.256374 20 C 7.387262 5.359609 5.275726 4.929671 5.473850 21 C 8.380370 6.405411 6.522577 6.142141 6.763101 22 C 9.260038 7.483834 7.588112 7.339693 7.878682 23 C 9.258154 7.670881 7.619602 7.537169 7.927582 24 C 8.369493 6.824751 6.587488 6.593316 6.867886 25 C 7.391725 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625905 6.561951 6.816660 6.309083 7.040213 38 H 10.099595 8.346811 8.550946 8.270919 8.856915 39 H 8.616865 7.279922 6.927675 7.069044 7.210600 40 H 6.838882 5.136557 4.613830 4.607244 4.787279 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697687 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545367 12.896815 9.538312 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606901 11.479462 7.760304 32 H 6.769540 7.948959 7.063352 8.907669 7.160202 33 H 5.721093 7.615801 7.214209 11.288836 8.079673 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132745 5.001089 9.872152 6.121536 45 H 2.554505 3.921219 3.532263 8.118615 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430384 5.579093 48 H 3.434350 5.703664 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069743 9.021349 7.911986 6.702079 27 C 8.692663 9.599120 9.350886 8.127895 7.044135 28 C 10.075417 10.981993 10.709315 9.464472 8.405340 29 C 10.838688 11.844914 11.698453 10.508243 9.367753 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943691 8.392698 8.114942 7.343080 6.834489 33 H 9.099032 10.063879 10.120574 9.215978 8.157993 34 H 5.100218 5.994683 5.839508 4.721681 3.527340 35 H 6.800810 8.069975 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655635 7.380576 6.398147 42 H 11.915957 12.911123 12.735727 11.524930 10.406452 43 H 11.054716 12.213192 12.312599 11.262889 10.000609 44 H 7.088345 8.245435 8.554782 7.776753 6.540921 45 H 5.419361 6.517934 6.812138 6.091224 4.901708 46 H 6.433015 7.420053 7.299387 6.144391 4.914521 47 H 6.774095 7.930523 8.086620 7.124338 5.812841 48 H 7.825884 8.928165 8.927559 7.815994 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294784 8.305979 9.593717 10.024598 9.210831 37 H 8.335278 9.139543 10.509363 11.159040 10.518834 38 H 10.049166 10.624124 12.009220 12.842775 12.380970 39 H 8.133358 8.164129 9.446261 10.582473 10.566461 40 H 5.880852 6.106278 7.444996 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321365 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754369 8.538557 5.212287 5.205248 37 H 9.142093 8.406904 9.278324 5.630272 6.814944 38 H 11.035538 9.153082 10.906461 7.019320 8.938875 39 H 9.428664 7.389122 9.489468 5.009794 8.078519 40 H 7.113428 6.462181 7.567553 2.739452 5.624336 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958003 4.839485 6.929728 6.060680 43 H 2.135774 7.981629 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801039 10.081881 7.314885 5.415155 42 H 11.087599 12.242161 13.914294 11.557621 9.474979 43 H 9.723906 11.167438 13.133731 11.531398 9.223025 44 H 6.023360 7.103429 9.054732 8.290162 6.096498 45 H 4.826313 5.526113 7.338595 6.660526 4.587299 46 H 5.802900 6.868026 8.444694 6.372230 4.036913 47 H 5.371069 6.958171 8.858627 7.544337 5.157848 48 H 6.700410 8.105635 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508608956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2070 1015. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 0.000000648 0.000000355 2 9 0.000000332 0.000001105 0.000000694 3 9 -0.000000424 0.000000430 -0.000000043 4 8 -0.000000108 -0.000000035 -0.000000075 5 7 0.000000665 -0.000000225 0.000000457 6 7 0.000000761 -0.000000589 0.000000327 7 7 0.000000963 -0.000000551 0.000000470 8 7 0.000000048 -0.000000137 0.000000119 9 7 -0.000000401 -0.000002130 -0.000001121 10 6 0.000000856 -0.000000712 0.000000225 11 6 0.000000926 0.000000021 0.000000479 12 6 0.000000531 0.000000190 0.000000312 13 6 0.000000150 0.000000226 0.000000308 14 6 -0.000000104 0.000000616 0.000000090 15 6 -0.000000658 0.000000847 -0.000000066 16 6 -0.000000441 0.000000521 0.000000088 17 6 0.000000055 0.000000212 -0.000000036 18 6 -0.000000205 -0.000000063 -0.000000095 19 6 -0.000000442 -0.000001714 -0.000001026 20 6 -0.000000227 -0.000000477 -0.000000436 21 6 -0.000000083 -0.000000718 -0.000000412 22 6 -0.000000219 -0.000001074 -0.000000535 23 6 -0.000000235 -0.000001397 -0.000000728 24 6 -0.000000463 -0.000001146 -0.000000817 25 6 -0.000000474 -0.000000692 -0.000000562 26 6 -0.000000012 0.000000564 0.000000215 27 6 -0.000000057 0.000000349 -0.000000051 28 6 -0.000000242 0.000000664 0.000000005 29 6 -0.000000026 0.000000939 0.000000401 30 6 0.000000151 0.000001127 0.000000546 31 6 -0.000000015 0.000001038 0.000000368 32 1 0.000000961 -0.000001131 0.000000187 33 1 0.000000893 0.000000234 0.000000689 34 1 -0.000000220 -0.000000075 -0.000000176 35 1 -0.000000020 0.000000999 0.000000351 36 1 -0.000000008 0.000000222 0.000000011 37 1 0.000000101 -0.000000567 -0.000000163 38 1 -0.000000040 -0.000001261 -0.000000520 39 1 -0.000000595 -0.000001333 -0.000000961 40 1 -0.000000480 -0.000000629 -0.000000561 41 1 -0.000000317 0.000000105 -0.000000123 42 1 -0.000000096 0.000001116 0.000000419 43 1 0.000000245 0.000001423 0.000000753 44 1 0.000000564 0.000000453 0.000000616 45 1 0.000000489 0.000000025 0.000000368 46 1 -0.000000709 0.000000549 -0.000000254 47 1 -0.000000744 0.000001029 -0.000000067 48 1 -0.000000637 0.000001007 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000042 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.82D-11 DEPred=-6.92D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.30947456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.220731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551743 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042731 11.808912 5.576658 11 6 0 1.465899 12.211274 4.272133 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359789 10.059215 22 6 0 0.815426 5.786064 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359688 9.011271 25 6 0 1.327919 5.932780 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864036 6.076391 33 1 0 0.809912 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029344 6.766352 10.479663 38 1 0 0.623671 5.733461 11.974789 39 1 0 3.196920 4.969028 8.608387 40 1 0 1.518713 5.986866 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261370 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010530 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823920 6.068074 7.047829 22 C 6.069150 9.946561 11.619021 6.954019 7.956434 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292587 9.301213 9.891621 5.598231 7.132998 25 C 4.977818 7.982352 8.955253 4.460296 6.109915 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799196 4.784351 3.123217 33 H 6.770910 3.402649 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735078 11.356062 6.572389 7.302793 38 H 6.765739 10.809869 12.668628 7.976314 8.807528 39 H 7.118185 9.739656 9.728017 5.785085 7.457338 40 H 4.922086 7.360935 7.943743 3.609384 5.608159 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955387 0.000000 11 C 2.201402 1.321580 5.663893 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245452 10.393315 6.482126 1.162500 9.107792 20 C 5.632264 7.869113 2.461145 5.389698 6.856534 21 C 6.549681 8.800982 3.730700 4.829857 7.730487 22 C 7.272748 9.523516 4.875030 3.508366 8.346540 23 C 7.192204 9.404041 5.085669 2.591194 8.173181 24 C 6.365102 8.535519 4.248331 3.508817 7.347675 25 C 5.532538 7.729266 2.867771 4.830918 6.648194 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613629 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040976 1.904535 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901057 8.926670 3.349461 7.712915 8.201048 37 H 6.922053 9.126752 4.072059 5.633705 8.127033 38 H 8.106182 10.337681 5.833588 3.491102 9.148718 39 H 6.621087 8.679522 4.888204 3.492273 7.483259 40 H 5.116834 7.208222 2.520876 5.645222 6.209178 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629148 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076571 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669198 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380388 6.405424 6.522585 6.142143 6.763099 22 C 9.260052 7.483843 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369468 6.824733 6.587479 6.593315 6.867895 25 C 7.391701 5.626498 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668802 37 H 8.625940 6.561978 6.816677 6.309088 7.040208 38 H 10.099620 8.346827 8.550957 8.270922 8.856913 39 H 8.616825 7.279893 6.927660 7.069042 7.210612 40 H 6.838839 5.136524 4.613810 4.607241 4.787293 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451105 2.423843 25 C 4.158132 3.762427 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063355 8.907658 7.160202 33 H 5.721093 7.615805 7.214210 11.288829 8.079672 34 H 2.422265 4.169645 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911979 6.702072 27 C 8.692673 9.599129 9.350889 8.127890 7.044129 28 C 10.075427 10.982002 10.709319 9.464468 8.405335 29 C 10.838697 11.844922 11.698455 10.508238 9.367748 30 C 10.322951 11.429224 11.445689 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873264 32 H 7.943717 8.392719 8.114935 7.343046 6.834456 33 H 9.099048 10.063891 10.120569 9.215956 8.157971 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380571 6.398141 42 H 11.915966 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088355 8.245442 8.554776 7.776735 6.540902 45 H 5.419374 6.517942 6.812132 6.091203 4.901686 46 H 6.433014 7.420055 7.299394 6.144403 4.914533 47 H 6.774087 7.930518 8.086624 7.124349 5.812852 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335294 9.139560 10.509379 11.159055 10.518848 38 H 10.049178 10.624137 12.009233 12.842787 12.380981 39 H 8.133345 8.164118 9.446251 10.582463 10.566449 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851140 8.754379 8.538563 5.212289 5.205248 37 H 9.142107 8.406952 9.278356 5.630287 6.814949 38 H 11.035548 9.153118 10.906483 7.019331 8.938878 39 H 9.428651 7.389063 9.489432 5.009780 8.078516 40 H 7.113414 6.462124 7.567515 2.739429 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801056 10.081896 7.314873 5.415139 42 H 11.087598 12.242176 13.914307 11.557611 9.474968 43 H 9.723906 11.167451 13.133741 11.531386 9.223013 44 H 6.023363 7.103453 9.054746 8.290135 6.096468 45 H 4.826319 5.526141 7.338611 6.660495 4.587262 46 H 5.802898 6.868022 8.444693 6.372246 4.036932 47 H 5.371061 6.958156 8.858618 7.544354 5.157869 48 H 6.700405 8.105633 9.917238 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509283398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3520 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000044 0.000000693 0.000000217 2 9 0.000000329 0.000001108 0.000000649 3 9 -0.000000359 0.000000433 -0.000000100 4 8 -0.000000151 -0.000000021 -0.000000125 5 7 0.000000682 -0.000000076 0.000000353 6 7 0.000000676 -0.000000562 0.000000167 7 7 0.000001047 -0.000000423 0.000000491 8 7 -0.000000361 0.000000153 -0.000000240 9 7 -0.000000502 -0.000002061 -0.000001208 10 6 0.000000935 -0.000000778 0.000000324 11 6 0.000000847 -0.000000177 0.000000567 12 6 0.000000437 0.000000176 0.000000456 13 6 -0.000000041 0.000000415 0.000000068 14 6 -0.000000218 0.000000680 0.000000182 15 6 -0.000000562 0.000000798 -0.000000063 16 6 0.000000095 0.000000354 0.000000090 17 6 -0.000000096 0.000000213 0.000000131 18 6 -0.000000110 -0.000000105 -0.000000187 19 6 -0.000000199 -0.000001888 -0.000000809 20 6 -0.000000200 -0.000000552 -0.000000283 21 6 -0.000000083 -0.000000675 -0.000000339 22 6 -0.000000179 -0.000001084 -0.000000515 23 6 -0.000000438 -0.000001277 -0.000000839 24 6 -0.000000448 -0.000001168 -0.000000880 25 6 -0.000000395 -0.000000782 -0.000000593 26 6 0.000000006 0.000000553 0.000000255 27 6 -0.000000253 0.000000423 0.000000101 28 6 -0.000000188 0.000000553 0.000000176 29 6 -0.000000099 0.000000991 0.000000332 30 6 0.000000102 0.000001145 0.000000538 31 6 0.000000233 0.000000880 0.000000561 32 1 0.000000981 -0.000001083 0.000000198 33 1 0.000000881 0.000000213 0.000000673 34 1 -0.000000119 -0.000000175 -0.000000151 35 1 -0.000000031 0.000000874 0.000000375 36 1 0.000000002 0.000000195 0.000000122 37 1 0.000000087 -0.000000509 -0.000000162 38 1 -0.000000013 -0.000001241 -0.000000517 39 1 -0.000000608 -0.000001365 -0.000000951 40 1 -0.000000520 -0.000000616 -0.000000593 41 1 -0.000000281 0.000000104 -0.000000172 42 1 -0.000000093 0.000001126 0.000000385 43 1 0.000000229 0.000001434 0.000000738 44 1 0.000000672 0.000000465 0.000000591 45 1 0.000000520 0.000000038 0.000000340 46 1 -0.000000782 0.000000549 -0.000000284 47 1 -0.000000751 0.000001033 -0.000000074 48 1 -0.000000637 0.000001014 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000037 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= 3.91D-11 DEPred=-6.22D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.24060578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00000 -0.00000 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00001 -0.00001 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86644 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10477 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87564 -0.00000 0.00000 -0.00002 -0.00002 2.87562 D74 -0.26698 -0.00000 0.00000 -0.00002 -0.00002 -0.26700 D75 -0.28150 -0.00000 0.00000 -0.00002 -0.00002 -0.28153 D76 2.85906 -0.00000 0.00000 -0.00002 -0.00002 2.85904 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.927040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388017 9.358660 -0.035169 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111579 11.204816 5.090111 6 7 0 2.123532 10.932249 5.938797 7 7 0 2.689361 12.625417 4.551750 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765742 4.211887 11.969805 10 6 0 3.042720 11.808923 5.576666 11 6 0 1.465891 12.211280 4.272136 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691921 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359817 10.059218 22 6 0 0.815441 5.786088 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268591 5.359654 9.011263 25 6 0 1.327906 5.932750 8.170679 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337352 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894115 10.438530 2.108584 32 1 0 4.000718 11.864052 6.076403 33 1 0 0.809904 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977881 4.142839 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029315 6.766406 10.479669 38 1 0 0.623698 5.733508 11.974794 39 1 0 3.196894 4.968969 8.608375 40 1 0 1.518689 5.986815 7.104733 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461082 10.822338 -0.974527 43 1 0 -1.567675 11.481682 0.370862 44 1 0 -0.941770 11.084259 4.839885 45 1 0 -0.250793 10.109815 6.149148 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261363 6.517975 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878011 5.595183 2.844825 0.000000 6 N 5.932548 5.178542 6.183397 3.081119 1.348558 7 N 7.627042 5.317502 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342716 12.683196 13.134184 9.003075 10.162471 10 C 7.212728 5.836309 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567439 12.235302 7.969155 9.163725 20 C 3.979620 7.630073 9.466298 4.743873 6.049293 21 C 4.695145 8.722170 10.823909 6.068063 7.047810 22 C 6.069151 9.946556 11.619010 6.954010 7.956420 23 C 6.759136 10.210596 11.197443 6.756146 7.997353 24 C 6.292585 9.301223 9.891624 5.598240 7.133023 25 C 4.977816 7.982361 8.955257 4.460307 6.109941 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000481 6.911409 6.799198 4.784354 3.123217 33 H 6.770904 3.402651 5.061325 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844076 37 H 4.418991 8.735063 11.356044 6.572370 7.302756 38 H 6.765741 10.809860 12.668613 7.976301 8.807502 39 H 7.118183 9.739671 9.728027 5.785103 7.457379 40 H 4.922082 7.360951 7.943756 3.609409 5.608205 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146268 2.310780 6.150717 3.359431 2.072049 45 H 3.494607 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471180 2.622918 5.177453 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037031 2.305437 7.755985 7.346717 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245461 10.393323 6.482126 1.162500 9.107801 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549658 8.800958 3.730698 4.829858 7.730461 22 C 7.272729 9.523497 4.875028 3.508366 8.346519 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365132 8.535550 4.248332 3.508818 7.347708 25 C 5.532569 7.729295 2.867773 4.830918 6.648226 26 C 4.016760 4.363158 4.421262 11.334530 4.646428 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046935 6.526384 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905938 5.406415 6.683359 13.777531 6.192898 31 C 4.901069 4.857246 5.358595 12.559021 5.422567 32 H 2.100242 2.150325 6.358958 9.661419 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901047 8.926660 3.349461 7.712912 8.201037 37 H 6.922009 9.126707 4.072055 5.633706 8.126985 38 H 8.106150 10.337647 5.833586 3.491102 9.148682 39 H 6.621138 8.679573 4.888207 3.492273 7.483315 40 H 5.116889 7.208275 2.520880 5.645223 6.209235 41 H 4.180578 4.546513 4.919687 10.691034 4.575845 42 H 7.111250 6.225437 8.275000 14.905522 7.110298 43 H 6.702894 6.075386 7.445077 14.691179 6.961553 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960767 2.985405 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739108 48 H 6.076571 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379778 4.263666 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913415 9.256375 20 C 7.387262 5.359609 5.275726 4.929671 5.473850 21 C 8.380368 6.405410 6.522576 6.142140 6.763101 22 C 9.260036 7.483833 7.588111 7.339692 7.878682 23 C 9.258153 7.670880 7.619602 7.537169 7.927582 24 C 8.369494 6.824752 6.587488 6.593316 6.867886 25 C 7.391727 5.626519 5.332387 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625901 6.561949 6.816659 6.309083 7.040214 38 H 10.099592 8.346809 8.550945 8.270919 8.856916 39 H 8.616868 7.279924 6.927676 7.069044 7.210599 40 H 6.838886 5.136559 4.613832 4.607244 4.787278 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545367 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948958 7.063351 8.907669 7.160202 33 H 5.721093 7.615801 7.214209 11.288836 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581503 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407323 40 H 3.779972 4.033662 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132745 5.001089 9.872152 6.121536 45 H 2.554505 3.921218 3.532262 8.118615 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480354 4.393034 9.430384 5.579093 48 H 3.434350 5.703665 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029656 9.069742 9.021349 7.911986 6.702080 27 C 8.692663 9.599119 9.350886 8.127896 7.044136 28 C 10.075416 10.981992 10.709315 9.464473 8.405341 29 C 10.838687 11.844914 11.698453 10.508244 9.367754 30 C 10.322943 11.429216 11.445689 10.350150 9.120514 31 C 8.969661 10.099867 10.177890 9.134805 7.873273 32 H 7.943689 8.392696 8.114942 7.343082 6.834491 33 H 9.099030 10.063878 10.120574 9.215979 8.157994 34 H 5.100217 5.994682 5.839508 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655635 7.380576 6.398148 42 H 11.915957 12.911123 12.735727 11.524930 10.406453 43 H 11.054716 12.213192 12.312599 11.262890 10.000609 44 H 7.088343 8.245434 8.554782 7.776754 6.540922 45 H 5.419359 6.517932 6.812138 6.091225 4.901709 46 H 6.433015 7.420053 7.299387 6.144390 4.914521 47 H 6.774096 7.930523 8.086620 7.124337 5.812840 48 H 7.825884 8.928165 8.927559 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335276 9.139542 10.509361 11.159039 10.518833 38 H 10.049165 10.624123 12.009219 12.842774 12.380969 39 H 8.133359 8.164131 9.446262 10.582474 10.566462 40 H 5.880853 6.106280 7.444997 8.456449 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754368 8.538557 5.212286 5.205248 37 H 9.142091 8.406900 9.278321 5.630270 6.814943 38 H 11.035537 9.153079 10.906459 7.019319 8.938875 39 H 9.428665 7.389126 9.489471 5.009795 8.078520 40 H 7.113430 6.462185 7.567556 2.739454 5.624337 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958003 4.839485 6.929728 6.060680 43 H 2.135774 7.981629 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801038 10.081881 7.314886 5.415156 42 H 11.087599 12.242160 13.914293 11.557622 9.474981 43 H 9.723906 11.167437 13.133730 11.531399 9.223026 44 H 6.023360 7.103427 9.054731 8.290164 6.096501 45 H 4.826312 5.526110 7.338593 6.660528 4.587301 46 H 5.802900 6.868027 8.444695 6.372230 4.036912 47 H 5.371069 6.958172 8.858628 7.544336 5.157846 48 H 6.700410 8.105636 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508524865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2424 564. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000053 0.000000647 0.000000329 2 9 0.000000327 0.000001107 0.000000696 3 9 -0.000000412 0.000000427 -0.000000055 4 8 -0.000000122 -0.000000030 -0.000000071 5 7 0.000000669 -0.000000204 0.000000443 6 7 0.000000751 -0.000000587 0.000000318 7 7 0.000000958 -0.000000542 0.000000458 8 7 0.000000002 -0.000000096 0.000000038 9 7 -0.000000395 -0.000002134 -0.000001114 10 6 0.000000872 -0.000000721 0.000000244 11 6 0.000000903 0.000000004 0.000000486 12 6 0.000000529 0.000000189 0.000000318 13 6 0.000000127 0.000000245 0.000000266 14 6 -0.000000112 0.000000614 0.000000119 15 6 -0.000000659 0.000000846 -0.000000065 16 6 -0.000000433 0.000000525 0.000000061 17 6 0.000000005 0.000000222 -0.000000021 18 6 -0.000000175 -0.000000075 -0.000000078 19 6 -0.000000523 -0.000001663 -0.000001100 20 6 -0.000000213 -0.000000485 -0.000000430 21 6 -0.000000052 -0.000000742 -0.000000362 22 6 -0.000000140 -0.000001109 -0.000000555 23 6 -0.000000258 -0.000001385 -0.000000734 24 6 -0.000000469 -0.000001156 -0.000000735 25 6 -0.000000433 -0.000000713 -0.000000544 26 6 -0.000000001 0.000000570 0.000000188 27 6 -0.000000113 0.000000368 -0.000000014 28 6 -0.000000240 0.000000654 0.000000026 29 6 -0.000000021 0.000000942 0.000000386 30 6 0.000000132 0.000001132 0.000000561 31 6 0.000000053 0.000000988 0.000000395 32 1 0.000000966 -0.000001129 0.000000189 33 1 0.000000904 0.000000228 0.000000700 34 1 -0.000000205 -0.000000083 -0.000000170 35 1 -0.000000006 0.000000985 0.000000359 36 1 -0.000000022 0.000000214 0.000000040 37 1 0.000000084 -0.000000558 -0.000000157 38 1 -0.000000039 -0.000001258 -0.000000545 39 1 -0.000000612 -0.000001327 -0.000000957 40 1 -0.000000480 -0.000000628 -0.000000577 41 1 -0.000000319 0.000000108 -0.000000130 42 1 -0.000000095 0.000001118 0.000000411 43 1 0.000000239 0.000001427 0.000000747 44 1 0.000000578 0.000000447 0.000000623 45 1 0.000000493 0.000000034 0.000000360 46 1 -0.000000717 0.000000549 -0.000000259 47 1 -0.000000738 0.000001029 -0.000000070 48 1 -0.000000637 0.000001001 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000036 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -4.46D-11 DEPred=-6.93D-12 R= 6.43D+00 Trust test= 6.43D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.91192402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 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0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.771621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976951 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204812 5.090110 6 7 0 2.123540 10.932242 5.938793 7 7 0 2.689372 12.625407 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211899 11.969811 10 6 0 3.042730 11.808913 5.576658 11 6 0 1.465899 12.211275 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366638 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183982 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691930 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115456 6.359791 10.059216 22 6 0 0.815427 5.786066 10.908556 23 6 0 2.015123 5.281615 10.386991 24 6 0 2.268604 5.359685 9.011270 25 6 0 1.327917 5.932778 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000730 11.864037 6.076392 33 1 0 0.809911 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977887 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029341 6.766357 10.479664 38 1 0 0.623674 5.733466 11.974789 39 1 0 3.196918 4.969022 8.608386 40 1 0 1.518711 5.986861 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486053 6.498850 3.638391 47 1 0 -2.261369 6.517979 3.635953 48 1 0 -1.366070 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183398 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162463 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590340 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722176 10.823919 6.068073 7.047827 22 C 6.069150 9.946560 11.619020 6.954018 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301214 9.891622 5.598232 7.133000 25 C 4.977817 7.982353 8.955254 4.460297 6.109917 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602604 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799196 4.784351 3.123217 33 H 6.770909 3.402649 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735076 11.356060 6.572387 7.302789 38 H 6.765739 10.809868 12.668627 7.976313 8.807525 39 H 7.118185 9.739658 9.728019 5.785087 7.457342 40 H 4.922086 7.360936 7.943744 3.609386 5.608163 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146272 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462102 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177854 11.268248 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955388 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245453 10.393315 6.482126 1.162500 9.107793 20 C 5.632264 7.869113 2.461145 5.389698 6.856534 21 C 6.549679 8.800980 3.730700 4.829858 7.730484 22 C 7.272746 9.523514 4.875030 3.508366 8.346538 23 C 7.192204 9.404042 5.085669 2.591194 8.173181 24 C 6.365104 8.535522 4.248331 3.508817 7.347678 25 C 5.532541 7.729268 2.867771 4.830918 6.648197 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613629 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661408 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397421 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901056 8.926668 3.349461 7.712915 8.201046 37 H 6.922049 9.126748 4.072059 5.633705 8.127028 38 H 8.106179 10.337677 5.833588 3.491102 9.148714 39 H 6.621092 8.679526 4.888204 3.492273 7.483265 40 H 5.116839 7.208227 2.520877 5.645223 6.209183 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635316 6.960764 2.985409 9.629147 6.663779 47 H 6.634472 7.915123 3.468624 10.540269 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670126 4.379778 4.263667 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522584 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878682 23 C 9.258149 7.670876 7.619601 7.537170 7.927587 24 C 8.369471 6.824734 6.587480 6.593315 6.867894 25 C 7.391703 5.626500 5.332377 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625937 6.561975 6.816675 6.309088 7.040209 38 H 10.099617 8.346825 8.550956 8.270922 8.856914 39 H 8.616829 7.279896 6.927661 7.069042 7.210611 40 H 6.838844 5.136527 4.613812 4.607241 4.787291 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056877 43 H 4.995473 5.073766 4.697688 5.095532 5.347043 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948966 7.063355 8.907659 7.160202 33 H 5.721093 7.615805 7.214210 11.288830 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376298 5.132747 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791492 4.182293 8.565367 5.077942 47 H 2.689288 4.480348 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021350 7.911979 6.702072 27 C 8.692673 9.599128 9.350888 8.127891 7.044130 28 C 10.075426 10.982001 10.709318 9.464469 8.405336 29 C 10.838696 11.844922 11.698455 10.508239 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120507 31 C 8.969668 10.099873 10.177890 9.134798 7.873265 32 H 7.943714 8.392717 8.114935 7.343049 6.834459 33 H 9.099046 10.063890 10.120569 9.215958 8.157973 34 H 5.100226 5.994690 5.839508 4.721674 3.527332 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655638 7.380572 6.398142 42 H 11.915965 12.911131 12.735729 11.524926 10.406448 43 H 11.054722 12.213197 12.312599 11.262884 10.000602 44 H 7.088354 8.245441 8.554776 7.776737 6.540904 45 H 5.419373 6.517941 6.812132 6.091205 4.901688 46 H 6.433014 7.420055 7.299393 6.144401 4.914532 47 H 6.774088 7.930519 8.086624 7.124348 5.812851 48 H 7.825884 8.928167 8.927564 7.816002 6.534535 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159054 10.518847 38 H 10.049176 10.624136 12.009232 12.842786 12.380980 39 H 8.133346 8.164119 9.446252 10.582464 10.566451 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754378 8.538562 5.212289 5.205248 37 H 9.142106 8.406947 9.278353 5.630285 6.814949 38 H 11.035547 9.153115 10.906481 7.019329 8.938878 39 H 9.428653 7.389069 9.489436 5.009782 8.078516 40 H 7.113415 6.462130 7.567519 2.739432 5.624333 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246588 2.638699 3.062198 47 H 4.424135 8.587780 6.821958 3.869895 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801054 10.081894 7.314875 5.415141 42 H 11.087598 12.242174 13.914305 11.557612 9.474969 43 H 9.723906 11.167450 13.133739 11.531388 9.223014 44 H 6.023362 7.103450 9.054744 8.290138 6.096471 45 H 4.826318 5.526138 7.338609 6.660498 4.587266 46 H 5.802898 6.868023 8.444694 6.372245 4.036930 47 H 5.371062 6.958158 8.858619 7.544352 5.157867 48 H 6.700406 8.105633 9.917239 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392858 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509298511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000698 0.000000181 2 9 0.000000322 0.000001114 0.000000645 3 9 -0.000000340 0.000000428 -0.000000118 4 8 -0.000000159 -0.000000021 -0.000000118 5 7 0.000000690 -0.000000049 0.000000328 6 7 0.000000659 -0.000000562 0.000000161 7 7 0.000001048 -0.000000407 0.000000472 8 7 -0.000000390 0.000000191 -0.000000310 9 7 -0.000000457 -0.000002089 -0.000001166 10 6 0.000000955 -0.000000785 0.000000341 11 6 0.000000816 -0.000000210 0.000000591 12 6 0.000000433 0.000000169 0.000000456 13 6 -0.000000061 0.000000443 0.000000020 14 6 -0.000000230 0.000000675 0.000000225 15 6 -0.000000558 0.000000806 -0.000000062 16 6 0.000000092 0.000000348 0.000000100 17 6 -0.000000139 0.000000225 0.000000133 18 6 -0.000000077 -0.000000124 -0.000000169 19 6 -0.000000416 -0.000001755 -0.000001006 20 6 -0.000000194 -0.000000552 -0.000000300 21 6 -0.000000071 -0.000000695 -0.000000253 22 6 -0.000000041 -0.000001147 -0.000000559 23 6 -0.000000372 -0.000001316 -0.000000774 24 6 -0.000000466 -0.000001180 -0.000000728 25 6 -0.000000325 -0.000000814 -0.000000596 26 6 0.000000023 0.000000555 0.000000230 27 6 -0.000000316 0.000000441 0.000000147 28 6 -0.000000181 0.000000538 0.000000206 29 6 -0.000000094 0.000000998 0.000000303 30 6 0.000000062 0.000001158 0.000000565 31 6 0.000000305 0.000000831 0.000000591 32 1 0.000000985 -0.000001083 0.000000197 33 1 0.000000894 0.000000212 0.000000681 34 1 -0.000000109 -0.000000174 -0.000000150 35 1 -0.000000019 0.000000861 0.000000378 36 1 -0.000000010 0.000000187 0.000000146 37 1 0.000000063 -0.000000502 -0.000000170 38 1 -0.000000031 -0.000001234 -0.000000552 39 1 -0.000000636 -0.000001343 -0.000000961 40 1 -0.000000528 -0.000000605 -0.000000609 41 1 -0.000000278 0.000000106 -0.000000184 42 1 -0.000000091 0.000001129 0.000000376 43 1 0.000000227 0.000001439 0.000000730 44 1 0.000000685 0.000000458 0.000000602 45 1 0.000000522 0.000000045 0.000000333 46 1 -0.000000790 0.000000550 -0.000000289 47 1 -0.000000748 0.000001031 -0.000000077 48 1 -0.000000638 0.000001007 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000617 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 0.000000038 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 2.27D-12 DEPred=-5.77D-12 R=-3.94D-01 Trust test=-3.94D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.74930317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.429670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993771 10.815508 2.800091 3 9 0 2.388015 9.358659 -0.035170 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111580 11.204815 5.090111 6 7 0 2.123533 10.932248 5.938796 7 7 0 2.689363 12.625415 4.551749 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765742 4.211889 11.969806 10 6 0 3.042721 11.808922 5.576665 11 6 0 1.465892 12.211279 4.272135 12 6 0 -0.110288 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343191 4.379382 15 6 0 -1.366633 7.119358 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691922 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115444 6.359813 10.059218 22 6 0 0.815439 5.786085 10.908557 23 6 0 2.015122 5.281610 10.386988 24 6 0 2.268593 5.359658 9.011264 25 6 0 1.327907 5.932754 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978980 28 6 0 1.300806 9.718925 0.666420 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000719 11.864050 6.076401 33 1 0 0.809905 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733964 7.070135 8.957617 37 1 0 -1.029319 6.766399 10.479668 38 1 0 0.623695 5.733502 11.974793 39 1 0 3.196897 4.968977 8.608377 40 1 0 1.518692 5.986822 7.104734 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822338 -0.974527 43 1 0 -1.567675 11.481683 0.370863 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250791 10.109814 6.149149 46 1 0 -0.486048 6.498848 3.638392 47 1 0 -2.261363 6.517975 3.635950 48 1 0 -1.366063 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595184 2.844825 0.000000 6 N 5.932549 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317501 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683195 13.134185 9.003075 10.162469 10 C 7.212729 5.836308 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009821 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163724 20 C 3.979620 7.630072 9.466299 4.743874 6.049293 21 C 4.695145 8.722171 10.823911 6.068065 7.047812 22 C 6.069151 9.946556 11.619012 6.954011 7.956422 23 C 6.759136 10.210595 11.197443 6.756146 7.997353 24 C 6.292585 9.301221 9.891624 5.598239 7.133020 25 C 4.977816 7.982360 8.955257 4.460306 6.109937 26 C 5.261050 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000482 6.911409 6.799198 4.784354 3.123217 33 H 6.770905 3.402650 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036190 6.844077 37 H 4.418991 8.735065 11.356047 6.572373 7.302760 38 H 6.765741 10.809860 12.668615 7.976303 8.807505 39 H 7.118183 9.739669 9.728026 5.785101 7.457373 40 H 4.922083 7.360948 7.943754 3.609406 5.608199 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146268 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177862 11.268255 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955397 0.000000 11 C 2.201402 1.321580 5.663894 11.337270 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346718 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245459 10.393322 6.482126 1.162500 9.107800 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549661 8.800962 3.730699 4.829857 7.730464 22 C 7.272732 9.523499 4.875029 3.508366 8.346522 23 C 7.192209 9.404046 5.085669 2.591194 8.173186 24 C 6.365128 8.535546 4.248332 3.508817 7.347703 25 C 5.532565 7.729291 2.867773 4.830918 6.648222 26 C 4.016760 4.363158 4.421262 11.334529 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046935 6.526384 12.812879 5.613631 29 C 6.164078 5.500205 7.201682 13.904155 6.285844 30 C 5.905937 5.406414 6.683359 13.777530 6.192898 31 C 4.901069 4.857245 5.358594 12.559021 5.422566 32 H 2.100242 2.150325 6.358958 9.661418 1.081913 33 H 3.230183 2.148998 6.156227 12.280280 3.145784 34 H 3.255720 5.040979 1.904534 8.155326 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712912 8.201038 37 H 6.922015 9.126713 4.072055 5.633705 8.126991 38 H 8.106154 10.337652 5.833586 3.491101 9.148687 39 H 6.621131 8.679566 4.888206 3.492273 7.483308 40 H 5.116882 7.208268 2.520880 5.645223 6.209228 41 H 4.180578 4.546513 4.919688 10.691035 4.575846 42 H 7.111250 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521519 4.186220 2.760637 9.208589 3.749924 46 H 5.635317 6.960767 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076571 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375942 8.958930 8.918264 8.913415 9.256375 20 C 7.387262 5.359608 5.275725 4.929671 5.473851 21 C 8.380370 6.405411 6.522577 6.142141 6.763101 22 C 9.260038 7.483834 7.588112 7.339693 7.878682 23 C 9.258153 7.670879 7.619602 7.537169 7.927583 24 C 8.369491 6.824749 6.587487 6.593316 6.867887 25 C 7.391723 5.626516 5.332385 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625906 6.561952 6.816661 6.309083 7.040213 38 H 10.099596 8.346811 8.550947 8.270919 8.856915 39 H 8.616862 7.279919 6.927674 7.069044 7.210601 40 H 6.838879 5.136554 4.613829 4.607244 4.787280 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087939 31 C 4.528001 6.853191 6.606901 11.479461 7.760304 32 H 6.769540 7.948959 7.063352 8.907667 7.160202 33 H 5.721093 7.615801 7.214209 11.288835 8.079672 34 H 2.422264 4.169644 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132745 5.001088 9.872150 6.121535 45 H 2.554505 3.921219 3.532262 8.118613 4.475735 46 H 2.763839 4.791493 4.182291 8.565361 5.077940 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029658 9.069743 9.021349 7.911985 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044135 28 C 10.075418 10.981993 10.709316 9.464472 8.405340 29 C 10.838689 11.844915 11.698453 10.508243 9.367753 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943692 8.392699 8.114941 7.343078 6.834486 33 H 9.099032 10.063879 10.120573 9.215976 8.157991 34 H 5.100219 5.994683 5.839508 4.721680 3.527340 35 H 6.800810 8.069975 8.397360 7.540809 6.166303 36 H 2.928264 4.248907 5.272167 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380576 6.398147 42 H 11.915958 12.911124 12.735727 11.524930 10.406452 43 H 11.054716 12.213192 12.312599 11.262889 10.000608 44 H 7.088344 8.245434 8.554781 7.776752 6.540919 45 H 5.419361 6.517933 6.812136 6.091222 4.901705 46 H 6.433015 7.420054 7.299388 6.144392 4.914523 47 H 6.774095 7.930523 8.086621 7.124339 5.812842 48 H 7.825884 8.928166 8.927559 7.815995 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615574 5.598575 6.415527 7.178349 7.192352 33 H 3.149598 3.674745 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305980 9.593717 10.024598 9.210831 37 H 8.335278 9.139544 10.509364 11.159041 10.518835 38 H 10.049166 10.624125 12.009220 12.842776 12.380971 39 H 8.133357 8.164129 9.446261 10.582473 10.566461 40 H 5.880851 6.106278 7.444995 8.456447 8.301219 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321365 3.651391 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538557 5.212287 5.205248 37 H 9.142093 8.406907 9.278325 5.630273 6.814944 38 H 11.035538 9.153084 10.906462 7.019320 8.938875 39 H 9.428663 7.389118 9.489465 5.009793 8.078519 40 H 7.113428 6.462177 7.567550 2.739451 5.624336 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081882 7.314884 5.415154 42 H 11.087598 12.242162 13.914295 11.557620 9.474979 43 H 9.723906 11.167438 13.133731 11.531397 9.223025 44 H 6.023359 7.103430 9.054732 8.290160 6.096496 45 H 4.826313 5.526114 7.338595 6.660523 4.587296 46 H 5.802900 6.868026 8.444694 6.372232 4.036915 47 H 5.371069 6.958170 8.858627 7.544338 5.157849 48 H 6.700409 8.105635 9.917239 8.081453 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508947531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000014 0.000000653 0.000000338 2 9 0.000000299 0.000001118 0.000000706 3 9 -0.000000426 0.000000431 -0.000000045 4 8 -0.000000101 -0.000000033 -0.000000093 5 7 0.000000666 -0.000000208 0.000000428 6 7 0.000000777 -0.000000590 0.000000328 7 7 0.000000963 -0.000000544 0.000000474 8 7 -0.000000009 -0.000000110 0.000000096 9 7 -0.000000434 -0.000002108 -0.000001150 10 6 0.000000857 -0.000000726 0.000000234 11 6 0.000000925 0.000000019 0.000000487 12 6 0.000000505 0.000000177 0.000000331 13 6 0.000000127 0.000000267 0.000000274 14 6 -0.000000117 0.000000617 0.000000093 15 6 -0.000000638 0.000000839 -0.000000065 16 6 -0.000000349 0.000000508 0.000000092 17 6 0.000000051 0.000000206 -0.000000015 18 6 -0.000000194 -0.000000065 -0.000000108 19 6 -0.000000324 -0.000001791 -0.000000922 20 6 -0.000000230 -0.000000487 -0.000000416 21 6 -0.000000076 -0.000000718 -0.000000413 22 6 -0.000000256 -0.000001065 -0.000000524 23 6 -0.000000309 -0.000001351 -0.000000773 24 6 -0.000000454 -0.000001136 -0.000000874 25 6 -0.000000473 -0.000000698 -0.000000558 26 6 -0.000000010 0.000000561 0.000000236 27 6 -0.000000074 0.000000358 -0.000000047 28 6 -0.000000248 0.000000659 0.000000022 29 6 -0.000000031 0.000000939 0.000000401 30 6 0.000000157 0.000001131 0.000000523 31 6 0.000000047 0.000001012 0.000000372 32 1 0.000000961 -0.000001128 0.000000185 33 1 0.000000889 0.000000229 0.000000684 34 1 -0.000000218 -0.000000090 -0.000000158 35 1 -0.000000030 0.000000987 0.000000353 36 1 -0.000000004 0.000000216 0.000000020 37 1 0.000000092 -0.000000572 -0.000000163 38 1 -0.000000036 -0.000001276 -0.000000519 39 1 -0.000000581 -0.000001328 -0.000000952 40 1 -0.000000478 -0.000000615 -0.000000565 41 1 -0.000000310 0.000000103 -0.000000131 42 1 -0.000000097 0.000001115 0.000000424 43 1 0.000000243 0.000001424 0.000000754 44 1 0.000000576 0.000000456 0.000000607 45 1 0.000000492 0.000000022 0.000000372 46 1 -0.000000720 0.000000550 -0.000000258 47 1 -0.000000748 0.000001031 -0.000000065 48 1 -0.000000637 0.000001010 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000046 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= 5.68D-11 DEPred=-4.43D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.72543197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.202731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695878 2 9 0 -1.993768 10.815515 2.800097 3 9 0 2.388004 9.358649 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090108 6 7 0 2.123545 10.932240 5.938790 7 7 0 2.689377 12.625402 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211904 11.969813 10 6 0 3.042735 11.808909 5.576654 11 6 0 1.465903 12.211272 4.272130 12 6 0 -0.110280 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366641 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691934 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115465 6.359775 10.059214 22 6 0 0.815418 5.786051 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268612 5.359703 9.011274 25 6 0 1.327925 5.932795 8.170689 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666415 29 6 0 0.337345 10.504868 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864032 6.076387 33 1 0 0.809916 12.608170 3.509857 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211440 8.977891 4.142844 36 1 0 -2.733970 7.070129 8.957614 37 1 0 -1.029357 6.766327 10.479660 38 1 0 0.623659 5.733438 11.974786 39 1 0 3.196932 4.969054 8.608392 40 1 0 1.518725 5.986890 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822338 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250782 10.109813 6.149149 46 1 0 -0.486057 6.498852 3.638390 47 1 0 -2.261373 6.517982 3.635955 48 1 0 -1.366075 7.427759 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441709 3.878009 5.595186 2.844826 0.000000 6 N 5.932559 5.178541 6.183399 3.081119 1.348558 7 N 7.627052 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375934 9 N 9.342717 12.683192 13.134191 9.003075 10.162461 10 C 7.212740 5.836306 6.158336 4.061085 2.081102 11 C 6.590344 4.010529 5.247917 3.810310 1.344467 12 C 4.083896 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712524 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972456 5.920382 18 C 2.540604 6.347049 8.769556 4.067627 5.338468 19 C 8.183046 11.567435 12.235309 7.969155 9.163717 20 C 3.979620 7.630072 9.466303 4.743876 6.049293 21 C 4.695143 8.722180 10.823925 6.068079 7.047839 22 C 6.069150 9.946564 11.619026 6.954024 7.956443 23 C 6.759137 10.210594 11.197449 6.756147 7.997347 24 C 6.292587 9.301209 9.891619 5.598227 7.132988 25 C 4.977818 7.982348 8.955250 4.460291 6.109904 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000493 6.911407 6.799197 4.784351 3.123217 33 H 6.770912 3.402648 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225410 3.355365 4.110841 36 H 2.447637 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735085 11.356070 6.572397 7.302812 38 H 6.765738 10.809874 12.668635 7.976321 8.807541 39 H 7.118186 9.739650 9.728012 5.785078 7.457321 40 H 4.922088 7.360927 7.943736 3.609372 5.608139 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146275 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462098 4.386236 6.569879 3.940318 5.954645 48 H 4.608884 3.467646 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177852 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925858 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755987 7.346729 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245451 10.393314 6.482126 1.162500 9.107791 20 C 5.632265 7.869115 2.461145 5.389699 6.856536 21 C 6.549694 8.800995 3.730702 4.829858 7.730500 22 C 7.272758 9.523526 4.875031 3.508366 8.346551 23 C 7.192203 9.404041 5.085669 2.591194 8.173180 24 C 6.365090 8.535507 4.248330 3.508818 7.347662 25 C 5.532525 7.729253 2.867770 4.830918 6.648181 26 C 4.016760 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499836 4.768887 28 C 5.472385 5.046933 6.526385 12.812884 5.613630 29 C 6.164078 5.500202 7.201683 13.904158 6.285842 30 C 5.905937 5.406411 6.683359 13.777531 6.192896 31 C 4.901068 4.857242 5.358595 12.559020 5.422564 32 H 2.100242 2.150325 6.358956 9.661406 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122871 3.320554 10.940878 6.138146 36 H 6.901061 8.926673 3.349461 7.712916 8.201052 37 H 6.922075 9.126774 4.072062 5.633705 8.127056 38 H 8.106198 10.337698 5.833590 3.491102 9.148737 39 H 6.621066 8.679500 4.888203 3.492274 7.483236 40 H 5.116810 7.208198 2.520874 5.645222 6.209153 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225433 8.275001 14.905525 7.110296 43 H 6.702893 6.075382 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079740 10.964747 4.116327 45 H 2.521520 4.186221 2.760632 9.208580 3.749924 46 H 5.635316 6.960762 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811488 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918263 8.913417 9.256382 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380399 6.405432 6.522590 6.142145 6.763098 22 C 9.260061 7.483849 7.588123 7.339696 7.878682 23 C 9.258148 7.670875 7.619602 7.537171 7.927589 24 C 8.369458 6.824725 6.587475 6.593314 6.867899 25 C 7.391690 5.626490 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125518 5.740505 5.870769 4.948528 5.668801 37 H 8.625960 6.561992 6.816686 6.309091 7.040206 38 H 10.099635 8.346837 8.550963 8.270924 8.856912 39 H 8.616806 7.279880 6.927652 7.069040 7.210617 40 H 6.838819 5.136508 4.613800 4.607239 4.787299 41 H 4.020808 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240577 5.748974 10.280309 6.755403 27 C 4.868146 7.229714 6.544272 10.511040 7.359234 28 C 6.122481 8.522539 7.896952 11.845204 8.738799 29 C 6.573675 8.983946 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769542 7.948971 7.063357 8.907657 7.160204 33 H 5.721093 7.615808 7.214211 11.288828 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080639 2.215284 6.603785 2.939300 37 H 4.825908 2.737477 2.728302 4.581502 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125360 6.264162 9.745237 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614416 9.866039 44 H 3.376298 5.132749 5.001088 9.872143 6.121532 45 H 2.554505 3.921227 3.532264 8.118605 4.475733 46 H 2.763840 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021350 7.911975 6.702067 27 C 8.692678 9.599134 9.350890 8.127887 7.044126 28 C 10.075432 10.982007 10.709320 9.464465 8.405332 29 C 10.838701 11.844926 11.698456 10.508235 9.367744 30 C 10.322955 11.429227 11.445690 10.350140 9.120502 31 C 8.969673 10.099878 10.177890 9.134793 7.873260 32 H 7.943732 8.392732 8.114935 7.343032 6.834442 33 H 9.099058 10.063899 10.120568 9.215946 8.157961 34 H 5.100232 5.994694 5.839509 4.721669 3.527326 35 H 6.800814 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655640 7.380568 6.398137 42 H 11.915970 12.911136 12.735730 11.524923 10.406444 43 H 11.054727 12.213202 12.312599 11.262880 10.000598 44 H 7.088361 8.245446 8.554774 7.776727 6.540894 45 H 5.419382 6.517948 6.812130 6.091194 4.901675 46 H 6.433013 7.420055 7.299396 6.144407 4.914538 47 H 6.774083 7.930515 8.086626 7.124354 5.812858 48 H 7.825883 8.928167 8.927566 7.816006 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615571 5.598573 6.415525 7.178347 7.192349 33 H 3.149596 3.674745 4.083367 4.072520 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039952 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335302 9.139568 10.509387 11.159063 10.518856 38 H 10.049184 10.624144 12.009240 12.842794 12.380987 39 H 8.133338 8.164112 9.446245 10.582457 10.566443 40 H 5.880827 6.106255 7.444975 8.456428 8.301200 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662819 3.187498 3.923650 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765311 3.473882 0.000000 36 H 7.851140 8.754384 8.538565 5.212290 5.205248 37 H 9.142115 8.406977 9.278374 5.630295 6.814952 38 H 11.035554 9.153139 10.906497 7.019336 8.938880 39 H 9.428645 7.389038 9.489416 5.009773 8.078514 40 H 7.113406 6.462097 7.567496 2.739417 5.624330 41 H 3.368912 5.261414 4.239397 3.170842 4.520486 42 H 3.389608 7.958000 4.839484 6.929729 6.060678 43 H 2.135774 7.981625 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555352 3.025011 46 H 4.245928 7.406774 6.246586 2.638700 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305347 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801064 10.081903 7.314867 5.415130 42 H 11.087598 12.242184 13.914313 11.557605 9.474961 43 H 9.723905 11.167459 13.133746 11.531380 9.223006 44 H 6.023364 7.103466 9.054755 8.290123 6.096454 45 H 4.826322 5.526157 7.338621 6.660481 4.587245 46 H 5.802897 6.868020 8.444692 6.372253 4.036940 47 H 5.371058 6.958149 8.858613 7.544362 5.157879 48 H 6.700404 8.105631 9.917238 8.081467 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762062 4.404351 47 H 4.891466 6.869916 5.981673 4.903236 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509168086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2643 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000085 0.000000699 0.000000201 2 9 0.000000328 0.000001107 0.000000636 3 9 -0.000000360 0.000000438 -0.000000101 4 8 -0.000000154 -0.000000018 -0.000000128 5 7 0.000000734 -0.000000095 0.000000361 6 7 0.000000624 -0.000000535 0.000000083 7 7 0.000001102 -0.000000362 0.000000492 8 7 -0.000000444 0.000000216 -0.000000354 9 7 -0.000000451 -0.000002086 -0.000001162 10 6 0.000000931 -0.000000823 0.000000371 11 6 0.000000801 -0.000000238 0.000000607 12 6 0.000000431 0.000000189 0.000000501 13 6 -0.000000064 0.000000437 0.000000056 14 6 -0.000000249 0.000000707 0.000000202 15 6 -0.000000531 0.000000780 -0.000000059 16 6 0.000000275 0.000000302 0.000000120 17 6 -0.000000160 0.000000215 0.000000166 18 6 -0.000000154 -0.000000082 -0.000000220 19 6 -0.000000559 -0.000001682 -0.000001133 20 6 -0.000000187 -0.000000577 -0.000000233 21 6 -0.000000087 -0.000000672 -0.000000237 22 6 0.000000099 -0.000001210 -0.000000600 23 6 -0.000000330 -0.000001337 -0.000000739 24 6 -0.000000471 -0.000001202 -0.000000594 25 6 -0.000000285 -0.000000854 -0.000000606 26 6 -0.000000011 0.000000554 0.000000306 27 6 -0.000000236 0.000000420 0.000000096 28 6 -0.000000158 0.000000529 0.000000198 29 6 -0.000000133 0.000001010 0.000000328 30 6 0.000000108 0.000001147 0.000000511 31 6 0.000000235 0.000000888 0.000000582 32 1 0.000000993 -0.000001069 0.000000194 33 1 0.000000863 0.000000217 0.000000643 34 1 -0.000000106 -0.000000183 -0.000000160 35 1 -0.000000051 0.000000848 0.000000373 36 1 0.000000027 0.000000190 0.000000131 37 1 0.000000071 -0.000000476 -0.000000173 38 1 -0.000000029 -0.000001214 -0.000000554 39 1 -0.000000660 -0.000001350 -0.000000966 40 1 -0.000000549 -0.000000603 -0.000000626 41 1 -0.000000268 0.000000100 -0.000000182 42 1 -0.000000091 0.000001125 0.000000385 43 1 0.000000231 0.000001430 0.000000743 44 1 0.000000676 0.000000471 0.000000565 45 1 0.000000527 0.000000036 0.000000329 46 1 -0.000000795 0.000000549 -0.000000288 47 1 -0.000000758 0.000001038 -0.000000071 48 1 -0.000000637 0.000001025 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000058 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.14D-11 DEPred=-1.20D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.75316027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00001 0.00001 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 0.00000 0.00000 0.00001 0.00001 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 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0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.880282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815506 2.800088 3 9 0 2.388019 9.358661 -0.035167 4 8 0 1.080972 8.426203 4.480685 5 7 0 1.111578 11.204816 5.090111 6 7 0 2.123530 10.932250 5.938797 7 7 0 2.689359 12.625419 4.551752 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765741 4.211885 11.969804 10 6 0 3.042717 11.808925 5.576667 11 6 0 1.465889 12.211281 4.272137 12 6 0 -0.110290 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366631 7.119357 3.456404 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691919 11.259660 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115438 6.359822 10.059219 22 6 0 0.815444 5.786093 10.908558 23 6 0 2.015122 5.281608 10.386986 24 6 0 2.268588 5.359647 9.011261 25 6 0 1.327903 5.932744 8.170678 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185959 9.288726 1.978982 28 6 0 1.300809 9.718926 0.666422 29 6 0 0.337353 10.504868 0.054686 30 6 0 -0.781142 10.868670 0.796917 31 6 0 -0.894114 10.438529 2.108584 32 1 0 4.000715 11.864054 6.076405 33 1 0 0.809903 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977880 4.142839 36 1 0 -2.733962 7.070136 8.957618 37 1 0 -1.029309 6.766417 10.479670 38 1 0 0.623704 5.733517 11.974795 39 1 0 3.196889 4.968958 8.608373 40 1 0 1.518684 5.986805 7.104731 41 1 0 1.958581 8.674423 2.424223 42 1 0 0.461083 10.822338 -0.974527 43 1 0 -1.567674 11.481681 0.370861 44 1 0 -0.941771 11.084259 4.839885 45 1 0 -0.250794 10.109815 6.149148 46 1 0 -0.486046 6.498848 3.638393 47 1 0 -2.261361 6.517974 3.635949 48 1 0 -1.366060 7.427753 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441698 3.878011 5.595183 2.844825 0.000000 6 N 5.932547 5.178542 6.183396 3.081118 1.348558 7 N 7.627041 5.317502 5.639356 4.497263 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342715 12.683197 13.134182 9.003075 10.162472 10 C 7.212727 5.836309 6.158337 4.061087 2.081102 11 C 6.590333 4.010532 5.247917 3.810311 1.344467 12 C 4.083886 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920372 18 C 2.540604 6.347049 8.769552 4.067624 5.338464 19 C 8.183045 11.567439 12.235301 7.969154 9.163726 20 C 3.979620 7.630073 9.466298 4.743873 6.049293 21 C 4.695146 8.722169 10.823907 6.068061 7.047806 22 C 6.069151 9.946555 11.619008 6.954008 7.956417 23 C 6.759136 10.210596 11.197441 6.756146 7.997354 24 C 6.292585 9.301225 9.891625 5.598242 7.133028 25 C 4.977816 7.982363 8.955258 4.460310 6.109946 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000479 6.911410 6.799198 4.784354 3.123217 33 H 6.770903 3.402651 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110844 36 H 2.447640 7.245057 10.599161 6.036189 6.844075 37 H 4.418992 8.735061 11.356041 6.572366 7.302748 38 H 6.765741 10.809858 12.668609 7.976298 8.807497 39 H 7.118183 9.739674 9.728029 5.785106 7.457386 40 H 4.922081 7.360954 7.943758 3.609414 5.608214 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146267 2.310780 6.150717 3.359431 2.072049 45 H 3.494606 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177454 47 H 3.462111 4.386234 6.569880 3.940319 5.954645 48 H 4.608892 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177865 11.268258 7.627240 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357249 6.777162 16 C 4.712075 6.427648 1.304424 8.888072 5.983159 17 C 6.031001 8.037030 2.305437 7.755985 7.346716 18 C 5.243595 7.367128 1.377548 6.858366 6.549685 19 C 8.245461 10.393324 6.482125 1.162500 9.107802 20 C 5.632264 7.869114 2.461145 5.389697 6.856534 21 C 6.549653 8.800954 3.730698 4.829857 7.730455 22 C 7.272725 9.523493 4.875028 3.508365 8.346515 23 C 7.192211 9.404048 5.085668 2.591193 8.173187 24 C 6.365138 8.535556 4.248332 3.508817 7.347714 25 C 5.532574 7.729301 2.867774 4.830918 6.648232 26 C 4.016760 4.363159 4.421262 11.334529 4.646428 27 C 4.388661 4.473575 5.177134 11.499831 4.768888 28 C 5.472382 5.046936 6.526383 12.812878 5.613631 29 C 6.164077 5.500206 7.201682 13.904154 6.285844 30 C 5.905937 5.406416 6.683359 13.777530 6.192898 31 C 4.901069 4.857246 5.358595 12.559021 5.422567 32 H 2.100243 2.150325 6.358958 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040980 1.904534 8.155326 4.397425 35 H 5.083013 6.122876 3.320554 10.940878 6.138149 36 H 6.901046 8.926659 3.349461 7.712912 8.201035 37 H 6.922000 9.126698 4.072054 5.633705 8.126975 38 H 8.106144 10.337640 5.833585 3.491101 9.148675 39 H 6.621147 8.679583 4.888207 3.492273 7.483325 40 H 5.116900 7.208285 2.520881 5.645223 6.209246 41 H 4.180577 4.546514 4.919687 10.691033 4.575845 42 H 7.111249 6.225438 8.275000 14.905521 7.110298 43 H 6.702893 6.075386 7.445078 14.691178 6.961553 44 H 3.259875 3.955161 4.079746 10.964759 4.116326 45 H 2.521520 4.186220 2.760638 9.208592 3.749923 46 H 5.635317 6.960768 2.985405 9.629138 6.663782 47 H 6.634472 7.915126 3.468623 10.540263 7.739109 48 H 6.076570 6.932350 4.175690 11.318293 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207136 4.782702 4.811485 3.912242 4.669202 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375944 8.958932 8.918264 8.913415 9.256373 20 C 7.387262 5.359609 5.275725 4.929671 5.473850 21 C 8.380363 6.405407 6.522574 6.142140 6.763101 22 C 9.260033 7.483831 7.588110 7.339692 7.878682 23 C 9.258154 7.670881 7.619602 7.537169 7.927581 24 C 8.369499 6.824756 6.587490 6.593316 6.867884 25 C 7.391732 5.626523 5.332389 5.231776 5.558142 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061161 35 H 4.898405 2.735574 2.167469 1.093475 2.153836 36 H 8.125507 5.740496 5.870765 4.948529 5.668807 37 H 8.625893 6.561943 6.816655 6.309082 7.040215 38 H 10.099586 8.346805 8.550943 8.270918 8.856916 39 H 8.616876 7.279929 6.927679 7.069045 7.210597 40 H 6.838895 5.136566 4.613836 4.607245 4.787275 41 H 4.020808 3.824280 2.724741 3.859923 3.813222 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809741 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762423 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280307 6.755401 27 C 4.868145 7.229712 6.544269 10.511035 7.359231 28 C 6.122481 8.522538 7.896948 11.845198 8.738795 29 C 6.573675 8.983946 8.545367 12.896815 9.538311 30 C 5.869250 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948956 7.063351 8.907670 7.160201 33 H 5.721093 7.615800 7.214209 11.288837 8.079672 34 H 2.422263 4.169643 3.154444 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581502 2.162680 38 H 6.862874 5.066014 4.646190 2.674067 3.406717 39 H 6.183396 5.881633 4.632054 2.674493 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264158 9.745231 6.892264 42 H 7.638013 10.050832 9.621921 13.914188 10.608676 43 H 6.515192 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132744 5.001089 9.872153 6.121536 45 H 2.554505 3.921217 3.532262 8.118616 4.475737 46 H 2.763838 4.791494 4.182291 8.565358 5.077938 47 H 2.689290 4.480355 4.393035 9.430383 5.579093 48 H 3.434350 5.703665 5.399135 10.233645 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029654 9.069740 9.021349 7.911988 6.702082 27 C 8.692660 9.599117 9.350885 8.127897 7.044137 28 C 10.075414 10.981990 10.709314 9.464473 8.405342 29 C 10.838686 11.844912 11.698452 10.508245 9.367755 30 C 10.322941 11.429215 11.445689 10.350152 9.120515 31 C 8.969659 10.099866 10.177890 9.134806 7.873274 32 H 7.943683 8.392691 8.114942 7.343089 6.834497 33 H 9.099027 10.063875 10.120574 9.215983 8.157999 34 H 5.100215 5.994681 5.839507 4.721683 3.527343 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248908 5.272166 5.287170 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243306 9.035106 8.655634 7.380577 6.398149 42 H 11.915955 12.911121 12.735726 11.524931 10.406454 43 H 11.054714 12.213191 12.312599 11.262891 10.000611 44 H 7.088341 8.245432 8.554783 7.776758 6.540926 45 H 5.419356 6.517930 6.812139 6.091229 4.901713 46 H 6.433015 7.420053 7.299385 6.144388 4.914518 47 H 6.774098 7.930525 8.086620 7.124335 5.812838 48 H 7.825884 8.928165 8.927557 7.815992 6.534526 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335273 9.139538 10.509358 11.159036 10.518830 38 H 10.049162 10.624120 12.009215 12.842771 12.380967 39 H 8.133362 8.164133 9.446264 10.582476 10.566465 40 H 5.880857 6.106283 7.445000 8.456451 8.301224 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732269 5.437752 5.220768 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829672 7.117555 4.765316 3.473883 0.000000 36 H 7.851139 8.754366 8.538556 5.212286 5.205249 37 H 9.142088 8.406890 9.278314 5.630267 6.814942 38 H 11.035535 9.153070 10.906453 7.019316 8.938874 39 H 9.428668 7.389137 9.489478 5.009798 8.078521 40 H 7.113433 6.462197 7.567564 2.739459 5.624337 41 H 3.368912 5.261416 4.239397 3.170840 4.520489 42 H 3.389608 7.958003 4.839486 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675752 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245931 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305370 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801034 10.081877 7.314888 5.415160 42 H 11.087599 12.242157 13.914291 11.557624 9.474983 43 H 9.723906 11.167434 13.133728 11.531402 9.223029 44 H 6.023359 7.103422 9.054727 8.290170 6.096507 45 H 4.826311 5.526103 7.338589 6.660534 4.587309 46 H 5.802901 6.868028 8.444695 6.372226 4.036908 47 H 5.371071 6.958175 8.858630 7.544332 5.157842 48 H 6.700411 8.105636 9.917239 8.081448 5.697070 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392860 6.056014 4.762065 4.404353 47 H 4.891468 6.869916 5.981671 4.903238 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508717340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2869 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000074 0.000000634 0.000000362 2 9 0.000000354 0.000001094 0.000000697 3 9 -0.000000420 0.000000426 -0.000000050 4 8 -0.000000125 -0.000000039 -0.000000058 5 7 0.000000649 -0.000000236 0.000000462 6 7 0.000000776 -0.000000598 0.000000382 7 7 0.000000917 -0.000000605 0.000000462 8 7 0.000000074 -0.000000153 0.000000124 9 7 -0.000000415 -0.000002125 -0.000001134 10 6 0.000000865 -0.000000676 0.000000192 11 6 0.000000943 0.000000081 0.000000461 12 6 0.000000552 0.000000186 0.000000279 13 6 0.000000164 0.000000180 0.000000317 14 6 -0.000000073 0.000000610 0.000000103 15 6 -0.000000691 0.000000862 -0.000000065 16 6 -0.000000551 0.000000557 0.000000050 17 6 0.000000056 0.000000223 -0.000000062 18 6 -0.000000173 -0.000000088 -0.000000034 19 6 -0.000000314 -0.000001782 -0.000000908 20 6 -0.000000218 -0.000000466 -0.000000456 21 6 -0.000000083 -0.000000727 -0.000000450 22 6 -0.000000349 -0.000001014 -0.000000508 23 6 -0.000000249 -0.000001393 -0.000000746 24 6 -0.000000462 -0.000001125 -0.000000939 25 6 -0.000000515 -0.000000656 -0.000000563 26 6 -0.000000001 0.000000578 0.000000150 27 6 -0.000000084 0.000000354 -0.000000033 28 6 -0.000000252 0.000000672 0.000000002 29 6 0.000000000 0.000000936 0.000000389 30 6 0.000000136 0.000001124 0.000000590 31 6 -0.000000019 0.000001021 0.000000370 32 1 0.000000954 -0.000001141 0.000000189 33 1 0.000000914 0.000000228 0.000000714 34 1 -0.000000222 -0.000000058 -0.000000182 35 1 0.000000004 0.000001018 0.000000353 36 1 -0.000000026 0.000000220 0.000000018 37 1 0.000000108 -0.000000581 -0.000000156 38 1 -0.000000036 -0.000001270 -0.000000506 39 1 -0.000000576 -0.000001341 -0.000000959 40 1 -0.000000467 -0.000000640 -0.000000546 41 1 -0.000000334 0.000000114 -0.000000118 42 1 -0.000000094 0.000001118 0.000000410 43 1 0.000000239 0.000001427 0.000000746 44 1 0.000000554 0.000000447 0.000000630 45 1 0.000000485 0.000000037 0.000000369 46 1 -0.000000698 0.000000550 -0.000000253 47 1 -0.000000734 0.000001025 -0.000000072 48 1 -0.000000635 0.000000995 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000054 Search for a local minimum. Step number 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= 3.64D-12 DEPred=-1.88D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.86816319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.097437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358653 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551742 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211901 11.969812 10 6 0 3.042731 11.808911 5.576657 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353012 8.343194 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691932 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359788 10.059215 22 6 0 0.815425 5.786063 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359689 9.011271 25 6 0 1.327919 5.932782 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864036 6.076391 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029345 6.766350 10.479663 38 1 0 0.623670 5.733459 11.974789 39 1 0 3.196921 4.969030 8.608388 40 1 0 1.518714 5.986868 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 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6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347048 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235308 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823921 6.068075 7.047830 22 C 6.069150 9.946561 11.619022 6.954020 7.956435 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292587 9.301213 9.891621 5.598231 7.132997 25 C 4.977818 7.982351 8.955253 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799196 4.784351 3.123217 33 H 6.770910 3.402649 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844084 37 H 4.418989 8.735078 11.356063 6.572389 7.302795 38 H 6.765739 10.809869 12.668629 7.976315 8.807529 39 H 7.118185 9.739656 9.728017 5.785085 7.457336 40 H 4.922086 7.360934 7.943743 3.609383 5.608157 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409499 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044095 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983161 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245452 10.393314 6.482126 1.162500 9.107792 20 C 5.632264 7.869113 2.461145 5.389698 6.856534 21 C 6.549682 8.800983 3.730700 4.829858 7.730488 22 C 7.272748 9.523516 4.875030 3.508366 8.346541 23 C 7.192204 9.404041 5.085669 2.591194 8.173181 24 C 6.365100 8.535518 4.248330 3.508818 7.347674 25 C 5.532537 7.729264 2.867771 4.830918 6.648193 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473572 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812883 5.613629 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901058 8.926670 3.349461 7.712915 8.201048 37 H 6.922055 9.126754 4.072059 5.633705 8.127035 38 H 8.106183 10.337682 5.833588 3.491102 9.148719 39 H 6.621085 8.679520 4.888204 3.492273 7.483257 40 H 5.116832 7.208220 2.520876 5.645222 6.209176 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225434 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208582 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359607 5.275726 4.929671 5.473852 21 C 8.380389 6.405425 6.522586 6.142143 6.763099 22 C 9.260052 7.483844 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927588 24 C 8.369467 6.824732 6.587478 6.593315 6.867896 25 C 7.391700 5.626498 5.332375 5.231774 5.558153 26 C 3.299998 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860489 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625942 6.561979 6.816677 6.309088 7.040208 38 H 10.099621 8.346828 8.550958 8.270923 8.856913 39 H 8.616823 7.279892 6.927659 7.069042 7.210612 40 H 6.838838 5.136522 4.613809 4.607241 4.787293 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056877 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063355 8.907658 7.160202 33 H 5.721093 7.615806 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376298 5.132748 5.001088 9.872144 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475733 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911978 6.702071 27 C 8.692674 9.599130 9.350889 8.127890 7.044129 28 C 10.075428 10.982003 10.709319 9.464468 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367748 30 C 10.322951 11.429224 11.445689 10.350143 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873264 32 H 7.943718 8.392720 8.114935 7.343044 6.834455 33 H 9.099049 10.063892 10.120569 9.215955 8.157970 34 H 5.100228 5.994691 5.839508 4.721673 3.527330 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928260 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243321 9.035120 8.655639 7.380571 6.398141 42 H 11.915966 12.911132 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000601 44 H 7.088355 8.245442 8.554776 7.776735 6.540901 45 H 5.419375 6.517942 6.812131 6.091202 4.901684 46 H 6.433014 7.420055 7.299394 6.144403 4.914534 47 H 6.774087 7.930518 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415524 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335294 9.139561 10.509380 11.159056 10.518849 38 H 10.049178 10.624138 12.009234 12.842788 12.380981 39 H 8.133344 8.164118 9.446251 10.582462 10.566449 40 H 5.880835 6.106263 7.444983 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851139 8.754380 8.538563 5.212289 5.205248 37 H 9.142108 8.406954 9.278358 5.630287 6.814950 38 H 11.035549 9.153120 10.906484 7.019331 8.938879 39 H 9.428651 7.389061 9.489431 5.009780 8.078516 40 H 7.113413 6.462122 7.567513 2.739428 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839484 6.929729 6.060678 43 H 2.135774 7.981626 4.095749 6.552526 4.572882 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025011 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314873 5.415139 42 H 11.087598 12.242177 13.914307 11.557611 9.474968 43 H 9.723905 11.167452 13.133741 11.531386 9.223012 44 H 6.023363 7.103454 9.054747 8.290134 6.096467 45 H 4.826319 5.526142 7.338612 6.660494 4.587261 46 H 5.802898 6.868022 8.444694 6.372247 4.036933 47 H 5.371061 6.958156 8.858617 7.544355 5.157870 48 H 6.700405 8.105633 9.917238 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981672 4.903236 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509311196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000017 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3187 2721. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3248 379. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000015 0.000000704 0.000000164 2 9 0.000000314 0.000001118 0.000000643 3 9 -0.000000333 0.000000429 -0.000000123 4 8 -0.000000168 -0.000000015 -0.000000123 5 7 0.000000729 -0.000000029 0.000000337 6 7 0.000000613 -0.000000541 0.000000094 7 7 0.000001088 -0.000000348 0.000000454 8 7 -0.000000435 0.000000227 -0.000000369 9 7 -0.000000510 -0.000002057 -0.000001214 10 6 0.000000966 -0.000000832 0.000000397 11 6 0.000000747 -0.000000282 0.000000608 12 6 0.000000437 0.000000190 0.000000474 13 6 -0.000000087 0.000000474 -0.000000012 14 6 -0.000000247 0.000000680 0.000000238 15 6 -0.000000548 0.000000798 -0.000000061 16 6 0.000000144 0.000000329 0.000000098 17 6 -0.000000170 0.000000230 0.000000149 18 6 -0.000000067 -0.000000122 -0.000000180 19 6 -0.000000273 -0.000001844 -0.000000878 20 6 -0.000000195 -0.000000557 -0.000000296 21 6 -0.000000058 -0.000000698 -0.000000226 22 6 -0.000000042 -0.000001143 -0.000000548 23 6 -0.000000482 -0.000001251 -0.000000858 24 6 -0.000000463 -0.000001185 -0.000000749 25 6 -0.000000304 -0.000000833 -0.000000591 26 6 0.000000027 0.000000550 0.000000238 27 6 -0.000000344 0.000000454 0.000000167 28 6 -0.000000180 0.000000530 0.000000221 29 6 -0.000000103 0.000001002 0.000000300 30 6 0.000000061 0.000001160 0.000000556 31 6 0.000000347 0.000000805 0.000000612 32 1 0.000000998 -0.000001071 0.000000199 33 1 0.000000896 0.000000215 0.000000677 34 1 -0.000000092 -0.000000191 -0.000000145 35 1 -0.000000018 0.000000841 0.000000383 36 1 -0.000000012 0.000000183 0.000000165 37 1 0.000000058 -0.000000490 -0.000000164 38 1 -0.000000018 -0.000001233 -0.000000550 39 1 -0.000000633 -0.000001354 -0.000000953 40 1 -0.000000531 -0.000000607 -0.000000619 41 1 -0.000000272 0.000000104 -0.000000190 42 1 -0.000000092 0.000001130 0.000000375 43 1 0.000000226 0.000001440 0.000000728 44 1 0.000000702 0.000000454 0.000000604 45 1 0.000000525 0.000000047 0.000000322 46 1 -0.000000799 0.000000550 -0.000000293 47 1 -0.000000747 0.000001032 -0.000000079 48 1 -0.000000638 0.000001008 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000619 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 0.000000052 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= -4.05D-11 DEPred=-1.10D-11 R= 3.69D+00 Trust test= 3.69D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.54768078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 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-1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80571 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 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0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.806720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815506 2.800089 3 9 0 2.388018 9.358661 -0.035168 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111578 11.204816 5.090112 6 7 0 2.123531 10.932249 5.938797 7 7 0 2.689360 12.625418 4.551752 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765741 4.211887 11.969805 10 6 0 3.042718 11.808924 5.576667 11 6 0 1.465890 12.211281 4.272137 12 6 0 -0.110289 10.434040 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366631 7.119357 3.456404 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691920 11.259661 20 6 0 0.122772 6.436820 8.679320 21 6 0 -0.115439 6.359821 10.059219 22 6 0 0.815443 5.786092 10.908558 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268589 5.359650 9.011262 25 6 0 1.327904 5.932746 8.170678 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300808 9.718926 0.666421 29 6 0 0.337352 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000716 11.864053 6.076404 33 1 0 0.809903 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977880 4.142839 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029311 6.766413 10.479670 38 1 0 0.623702 5.733515 11.974794 39 1 0 3.196891 4.968962 8.608374 40 1 0 1.518685 5.986808 7.104731 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461082 10.822339 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941771 11.084259 4.839886 45 1 0 -0.250793 10.109815 6.149148 46 1 0 -0.486046 6.498848 3.638392 47 1 0 -2.261362 6.517974 3.635949 48 1 0 -1.366061 7.427753 2.408079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441699 3.878011 5.595183 2.844825 0.000000 6 N 5.932547 5.178542 6.183397 3.081119 1.348558 7 N 7.627041 5.317502 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342716 12.683196 13.134183 9.003075 10.162471 10 C 7.212727 5.836309 6.158337 4.061087 2.081102 11 C 6.590334 4.010532 5.247917 3.810311 1.344467 12 C 4.083886 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920372 18 C 2.540604 6.347049 8.769552 4.067624 5.338464 19 C 8.183045 11.567438 12.235302 7.969155 9.163725 20 C 3.979620 7.630073 9.466298 4.743873 6.049293 21 C 4.695145 8.722169 10.823908 6.068062 7.047806 22 C 6.069151 9.946555 11.619009 6.954009 7.956417 23 C 6.759136 10.210596 11.197442 6.756146 7.997353 24 C 6.292585 9.301223 9.891625 5.598242 7.133026 25 C 4.977816 7.982362 8.955258 4.460309 6.109944 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000480 6.911409 6.799198 4.784354 3.123217 33 H 6.770903 3.402651 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447640 7.245056 10.599162 6.036189 6.844075 37 H 4.418992 8.735061 11.356042 6.572368 7.302750 38 H 6.765741 10.809858 12.668610 7.976299 8.807498 39 H 7.118183 9.739673 9.728029 5.785105 7.457383 40 H 4.922082 7.360953 7.943758 3.609412 5.608211 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146267 2.310780 6.150717 3.359431 2.072049 45 H 3.494607 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177454 47 H 3.462110 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177863 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777162 16 C 4.712075 6.427648 1.304424 8.888073 5.983160 17 C 6.031001 8.037030 2.305437 7.755985 7.346716 18 C 5.243595 7.367127 1.377548 6.858367 6.549685 19 C 8.245460 10.393323 6.482126 1.162500 9.107801 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549654 8.800955 3.730698 4.829858 7.730457 22 C 7.272726 9.523493 4.875028 3.508366 8.346515 23 C 7.192210 9.404047 5.085669 2.591194 8.173186 24 C 6.365135 8.535553 4.248332 3.508817 7.347711 25 C 5.532572 7.729298 2.867774 4.830918 6.648229 26 C 4.016760 4.363159 4.421262 11.334529 4.646428 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046936 6.526383 12.812878 5.613631 29 C 6.164077 5.500206 7.201682 13.904155 6.285844 30 C 5.905937 5.406415 6.683359 13.777530 6.192898 31 C 4.901069 4.857246 5.358594 12.559021 5.422567 32 H 2.100243 2.150325 6.358958 9.661419 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255721 5.040980 1.904534 8.155326 4.397425 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901046 8.926659 3.349461 7.712912 8.201036 37 H 6.922003 9.126700 4.072054 5.633706 8.126978 38 H 8.106145 10.337642 5.833586 3.491101 9.148676 39 H 6.621143 8.679579 4.888207 3.492273 7.483321 40 H 5.116896 7.208281 2.520881 5.645223 6.209242 41 H 4.180578 4.546514 4.919687 10.691034 4.575846 42 H 7.111249 6.225438 8.275000 14.905521 7.110298 43 H 6.702893 6.075386 7.445077 14.691178 6.961553 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521519 4.186220 2.760638 9.208591 3.749923 46 H 5.635317 6.960768 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076570 6.932351 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207136 4.782702 4.811485 3.912242 4.669201 18 C 6.670123 4.379777 4.263666 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913415 9.256374 20 C 7.387261 5.359609 5.275725 4.929671 5.473850 21 C 8.380364 6.405407 6.522574 6.142140 6.763101 22 C 9.260033 7.483831 7.588110 7.339692 7.878683 23 C 9.258153 7.670880 7.619602 7.537169 7.927582 24 C 8.369497 6.824754 6.587489 6.593316 6.867885 25 C 7.391730 5.626521 5.332388 5.231776 5.558143 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125507 5.740496 5.870765 4.948529 5.668807 37 H 8.625895 6.561944 6.816656 6.309082 7.040214 38 H 10.099587 8.346806 8.550943 8.270918 8.856916 39 H 8.616873 7.279927 6.927678 7.069045 7.210598 40 H 6.838891 5.136564 4.613834 4.607245 4.787276 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280307 6.755401 27 C 4.868145 7.229712 6.544269 10.511035 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738795 29 C 6.573675 8.983945 8.545367 12.896815 9.538311 30 C 5.869249 8.214850 7.958865 12.718918 9.087939 31 C 4.528001 6.853191 6.606901 11.479461 7.760304 32 H 6.769540 7.948957 7.063351 8.907668 7.160201 33 H 5.721093 7.615800 7.214208 11.288836 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489475 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745231 6.892265 42 H 7.638013 10.050832 9.621921 13.914188 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376300 5.132744 5.001088 9.872152 6.121535 45 H 2.554505 3.921217 3.532262 8.118615 4.475736 46 H 2.763839 4.791494 4.182291 8.565359 5.077939 47 H 2.689289 4.480355 4.393034 9.430384 5.579093 48 H 3.434350 5.703665 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029655 9.069740 9.021349 7.911987 6.702081 27 C 8.692661 9.599118 9.350885 8.127896 7.044137 28 C 10.075415 10.981991 10.709315 9.464473 8.405342 29 C 10.838686 11.844912 11.698453 10.508245 9.367755 30 C 10.322941 11.429215 11.445689 10.350151 9.120514 31 C 8.969659 10.099866 10.177890 9.134806 7.873274 32 H 7.943684 8.392692 8.114941 7.343086 6.834494 33 H 9.099027 10.063875 10.120573 9.215981 8.157997 34 H 5.100216 5.994681 5.839507 4.721682 3.527342 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272166 5.287170 4.290885 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035107 8.655634 7.380577 6.398148 42 H 11.915955 12.911121 12.735726 11.524931 10.406454 43 H 11.054714 12.213191 12.312599 11.262891 10.000610 44 H 7.088341 8.245432 8.554782 7.776756 6.540924 45 H 5.419357 6.517930 6.812138 6.091227 4.901711 46 H 6.433015 7.420054 7.299386 6.144389 4.914520 47 H 6.774097 7.930525 8.086620 7.124336 5.812839 48 H 7.825884 8.928165 8.927558 7.815993 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335274 9.139539 10.509359 11.159037 10.518830 38 H 10.049163 10.624121 12.009216 12.842772 12.380967 39 H 8.133361 8.164132 9.446264 10.582476 10.566464 40 H 5.880856 6.106282 7.444999 8.456451 8.301223 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754366 8.538556 5.212286 5.205249 37 H 9.142089 8.406893 9.278315 5.630268 6.814943 38 H 11.035535 9.153072 10.906454 7.019317 8.938875 39 H 9.428667 7.389133 9.489475 5.009797 8.078520 40 H 7.113432 6.462193 7.567561 2.739457 5.624337 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958003 4.839486 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301740 4.959170 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801036 10.081878 7.314888 5.415159 42 H 11.087599 12.242158 13.914291 11.557623 9.474983 43 H 9.723906 11.167434 13.133728 11.531401 9.223028 44 H 6.023359 7.103423 9.054727 8.290167 6.096505 45 H 4.826311 5.526105 7.338589 6.660531 4.587306 46 H 5.802901 6.868027 8.444695 6.372228 4.036910 47 H 5.371070 6.958174 8.858630 7.544334 5.157843 48 H 6.700411 8.105636 9.917239 8.081450 5.697071 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903238 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508886419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000016 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2976 2752. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 0.000000640 0.000000359 2 9 0.000000344 0.000001099 0.000000691 3 9 -0.000000427 0.000000429 -0.000000041 4 8 -0.000000108 -0.000000042 -0.000000065 5 7 0.000000673 -0.000000244 0.000000467 6 7 0.000000759 -0.000000593 0.000000338 7 7 0.000000958 -0.000000561 0.000000469 8 7 0.000000055 -0.000000139 0.000000112 9 7 -0.000000398 -0.000002132 -0.000001119 10 6 0.000000850 -0.000000701 0.000000213 11 6 0.000000936 0.000000040 0.000000478 12 6 0.000000534 0.000000189 0.000000306 13 6 0.000000163 0.000000198 0.000000331 14 6 -0.000000102 0.000000610 0.000000103 15 6 -0.000000664 0.000000853 -0.000000065 16 6 -0.000000465 0.000000542 0.000000072 17 6 0.000000060 0.000000212 -0.000000035 18 6 -0.000000212 -0.000000076 -0.000000052 19 6 -0.000000427 -0.000001722 -0.000001011 20 6 -0.000000212 -0.000000485 -0.000000419 21 6 -0.000000083 -0.000000711 -0.000000462 22 6 -0.000000272 -0.000001053 -0.000000523 23 6 -0.000000227 -0.000001401 -0.000000736 24 6 -0.000000453 -0.000001141 -0.000000859 25 6 -0.000000515 -0.000000670 -0.000000549 26 6 -0.000000014 0.000000569 0.000000211 27 6 -0.000000040 0.000000341 -0.000000059 28 6 -0.000000235 0.000000665 -0.000000003 29 6 -0.000000025 0.000000940 0.000000397 30 6 0.000000146 0.000001127 0.000000555 31 6 -0.000000048 0.000001057 0.000000363 32 1 0.000000958 -0.000001134 0.000000185 33 1 0.000000894 0.000000235 0.000000687 34 1 -0.000000226 -0.000000058 -0.000000186 35 1 -0.000000018 0.000001007 0.000000348 36 1 -0.000000005 0.000000224 -0.000000002 37 1 0.000000112 -0.000000577 -0.000000161 38 1 -0.000000034 -0.000001267 -0.000000509 39 1 -0.000000585 -0.000001337 -0.000000955 40 1 -0.000000473 -0.000000633 -0.000000554 41 1 -0.000000320 0.000000107 -0.000000122 42 1 -0.000000095 0.000001115 0.000000419 43 1 0.000000246 0.000001421 0.000000753 44 1 0.000000555 0.000000455 0.000000614 45 1 0.000000485 0.000000023 0.000000369 46 1 -0.000000705 0.000000548 -0.000000254 47 1 -0.000000742 0.000001030 -0.000000067 48 1 -0.000000637 0.000001005 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000048 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= 2.64D-11 DEPred=-9.81D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.02830253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 0.00000 0.00000 2.57804 D16 0.53801 -0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64332 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97792 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80571 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77086 D66 1.34334 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86644 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10477 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87562 0.00000 0.00000 0.00002 0.00002 2.87564 D74 -0.26700 0.00000 0.00000 0.00002 0.00002 -0.26698 D75 -0.28153 0.00000 0.00000 0.00003 0.00003 -0.28150 D76 2.85904 0.00000 0.00000 0.00003 0.00003 2.85906 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13295 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.241622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800095 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204811 5.090110 6 7 0 2.123540 10.932241 5.938793 7 7 0 2.689372 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042730 11.808912 5.576658 11 6 0 1.465899 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366638 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359791 10.059216 22 6 0 0.815426 5.786066 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359686 9.011270 25 6 0 1.327918 5.932779 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864036 6.076393 33 1 0 0.809912 12.608172 3.509859 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029342 6.766356 10.479663 38 1 0 0.623673 5.733465 11.974789 39 1 0 3.196918 4.969024 8.608387 40 1 0 1.518712 5.986863 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486053 6.498850 3.638390 47 1 0 -2.261369 6.517979 3.635953 48 1 0 -1.366071 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183398 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594903 2.957662 5.049900 16 C 1.734544 4.225248 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347048 8.769555 4.067627 5.338466 19 C 8.183046 11.567435 12.235307 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722176 10.823920 6.068073 7.047827 22 C 6.069150 9.946560 11.619021 6.954018 7.956433 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292586 9.301214 9.891622 5.598232 7.132999 25 C 4.977817 7.982352 8.955254 4.460297 6.109916 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922923 2.342220 3.607779 4.796173 4.703924 31 C 5.602604 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572387 7.302790 38 H 6.765739 10.809868 12.668628 7.976314 8.807525 39 H 7.118185 9.739657 9.728019 5.785086 7.457340 40 H 4.922086 7.360936 7.943744 3.609386 5.608162 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245452 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549679 8.800980 3.730700 4.829858 7.730484 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192203 9.404041 5.085669 2.591194 8.173180 24 C 6.365103 8.535520 4.248331 3.508818 7.347676 25 C 5.532539 7.729267 2.867771 4.830918 6.648195 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901056 8.926669 3.349461 7.712915 8.201046 37 H 6.922050 9.126748 4.072059 5.633705 8.127029 38 H 8.106179 10.337677 5.833588 3.491102 9.148714 39 H 6.621090 8.679524 4.888204 3.492273 7.483262 40 H 5.116837 7.208225 2.520877 5.645223 6.209181 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208582 3.749924 46 H 5.635316 6.960763 2.985409 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670125 4.379778 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359607 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522584 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369469 6.824734 6.587479 6.593315 6.867895 25 C 7.391702 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740502 5.870768 4.948528 5.668803 37 H 8.625937 6.561976 6.816676 6.309088 7.040209 38 H 10.099617 8.346826 8.550956 8.270922 8.856914 39 H 8.616827 7.279895 6.927661 7.069042 7.210611 40 H 6.838842 5.136526 4.613812 4.607241 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056877 43 H 4.995474 5.073766 4.697688 5.095532 5.347043 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948966 7.063354 8.907658 7.160201 33 H 5.721093 7.615805 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376298 5.132747 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475733 46 H 2.763839 4.791491 4.182293 8.565367 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069750 9.021350 7.911979 6.702072 27 C 8.692673 9.599129 9.350889 8.127891 7.044130 28 C 10.075426 10.982002 10.709319 9.464469 8.405336 29 C 10.838696 11.844922 11.698455 10.508239 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120507 31 C 8.969668 10.099873 10.177890 9.134797 7.873265 32 H 7.943714 8.392716 8.114934 7.343047 6.834457 33 H 9.099047 10.063890 10.120568 9.215957 8.157972 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655638 7.380572 6.398142 42 H 11.915965 12.911131 12.735729 11.524926 10.406448 43 H 11.054722 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554776 7.776736 6.540903 45 H 5.419373 6.517941 6.812131 6.091204 4.901687 46 H 6.433014 7.420055 7.299394 6.144402 4.914533 47 H 6.774088 7.930518 8.086624 7.124349 5.812851 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139559 10.509378 11.159054 10.518847 38 H 10.049177 10.624137 12.009232 12.842787 12.380980 39 H 8.133346 8.164119 9.446252 10.582464 10.566450 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765313 3.473882 0.000000 36 H 7.851139 8.754378 8.538562 5.212289 5.205248 37 H 9.142106 8.406947 9.278354 5.630286 6.814949 38 H 11.035547 9.153115 10.906481 7.019330 8.938878 39 H 9.428652 7.389066 9.489434 5.009781 8.078516 40 H 7.113415 6.462127 7.567517 2.739431 5.624333 41 H 3.368912 5.261413 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314875 5.415141 42 H 11.087598 12.242175 13.914306 11.557612 9.474969 43 H 9.723905 11.167450 13.133740 11.531387 9.223014 44 H 6.023363 7.103451 9.054745 8.290137 6.096470 45 H 4.826318 5.526139 7.338609 6.660497 4.587265 46 H 5.802898 6.868023 8.444694 6.372245 4.036931 47 H 5.371062 6.958157 8.858618 7.544353 5.157867 48 H 6.700406 8.105633 9.917239 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392858 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981673 4.903237 4.822848 48 H 3.550730 5.128713 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509460419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2800 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2430 610. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000080 0.000000699 0.000000227 2 9 0.000000312 0.000001115 0.000000656 3 9 -0.000000367 0.000000436 -0.000000094 4 8 -0.000000143 -0.000000017 -0.000000143 5 7 0.000000649 -0.000000074 0.000000334 6 7 0.000000713 -0.000000572 0.000000192 7 7 0.000001032 -0.000000450 0.000000518 8 7 -0.000000345 0.000000146 -0.000000228 9 7 -0.000000431 -0.000002104 -0.000001143 10 6 0.000000936 -0.000000755 0.000000299 11 6 0.000000888 -0.000000145 0.000000553 12 6 0.000000418 0.000000164 0.000000458 13 6 -0.000000045 0.000000425 0.000000065 14 6 -0.000000215 0.000000687 0.000000159 15 6 -0.000000554 0.000000793 -0.000000063 16 6 0.000000123 0.000000336 0.000000110 17 6 -0.000000105 0.000000216 0.000000126 18 6 -0.000000134 -0.000000079 -0.000000238 19 6 -0.000000560 -0.000001670 -0.000001136 20 6 -0.000000206 -0.000000548 -0.000000296 21 6 -0.000000064 -0.000000696 -0.000000244 22 6 0.000000060 -0.000001191 -0.000000582 23 6 -0.000000331 -0.000001340 -0.000000733 24 6 -0.000000471 -0.000001196 -0.000000623 25 6 -0.000000309 -0.000000828 -0.000000591 26 6 0.000000003 0.000000549 0.000000273 27 6 -0.000000240 0.000000422 0.000000085 28 6 -0.000000199 0.000000559 0.000000174 29 6 -0.000000100 0.000000987 0.000000346 30 6 0.000000121 0.000001142 0.000000516 31 6 0.000000239 0.000000883 0.000000550 32 1 0.000000973 -0.000001085 0.000000198 33 1 0.000000872 0.000000208 0.000000671 34 1 -0.000000121 -0.000000189 -0.000000138 35 1 -0.000000041 0.000000874 0.000000375 36 1 0.000000003 0.000000195 0.000000126 37 1 0.000000062 -0.000000493 -0.000000165 38 1 -0.000000032 -0.000001224 -0.000000566 39 1 -0.000000654 -0.000001341 -0.000000965 40 1 -0.000000531 -0.000000607 -0.000000616 41 1 -0.000000278 0.000000100 -0.000000170 42 1 -0.000000095 0.000001125 0.000000391 43 1 0.000000229 0.000001433 0.000000741 44 1 0.000000671 0.000000471 0.000000585 45 1 0.000000521 0.000000035 0.000000351 46 1 -0.000000783 0.000000550 -0.000000282 47 1 -0.000000755 0.000001035 -0.000000071 48 1 -0.000000637 0.000001020 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000042 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 2.73D-12 DEPred=-8.24D-12 R=-3.31D-01 Trust test=-3.31D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.69012760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 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0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.005886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815506 2.800089 3 9 0 2.388018 9.358661 -0.035168 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111578 11.204816 5.090111 6 7 0 2.123531 10.932250 5.938797 7 7 0 2.689360 12.625418 4.551751 8 7 0 -0.489882 7.380820 6.490541 9 7 0 3.765741 4.211886 11.969804 10 6 0 3.042718 11.808925 5.576666 11 6 0 1.465889 12.211281 4.272136 12 6 0 -0.110289 10.434040 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366631 7.119357 3.456404 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691920 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115439 6.359820 10.059219 22 6 0 0.815443 5.786092 10.908558 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268589 5.359649 9.011262 25 6 0 1.327904 5.932745 8.170679 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300808 9.718926 0.666421 29 6 0 0.337352 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000716 11.864053 6.076403 33 1 0 0.809902 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977880 4.142839 36 1 0 -2.733962 7.070137 8.957618 37 1 0 -1.029311 6.766413 10.479670 38 1 0 0.623702 5.733514 11.974794 39 1 0 3.196890 4.968962 8.608374 40 1 0 1.518685 5.986808 7.104732 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461082 10.822339 -0.974527 43 1 0 -1.567674 11.481681 0.370861 44 1 0 -0.941771 11.084258 4.839886 45 1 0 -0.250793 10.109815 6.149148 46 1 0 -0.486046 6.498848 3.638393 47 1 0 -2.261361 6.517974 3.635949 48 1 0 -1.366060 7.427753 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441698 3.878010 5.595183 2.844825 0.000000 6 N 5.932547 5.178542 6.183396 3.081119 1.348558 7 N 7.627041 5.317502 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342715 12.683196 13.134183 9.003075 10.162471 10 C 7.212727 5.836308 6.158336 4.061087 2.081102 11 C 6.590333 4.010532 5.247917 3.810312 1.344467 12 C 4.083886 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920372 18 C 2.540604 6.347049 8.769553 4.067624 5.338464 19 C 8.183045 11.567438 12.235302 7.969155 9.163725 20 C 3.979620 7.630073 9.466298 4.743873 6.049293 21 C 4.695145 8.722169 10.823908 6.068062 7.047807 22 C 6.069151 9.946555 11.619009 6.954009 7.956418 23 C 6.759136 10.210596 11.197442 6.756146 7.997354 24 C 6.292585 9.301224 9.891625 5.598242 7.133027 25 C 4.977816 7.982362 8.955258 4.460309 6.109944 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000480 6.911409 6.799198 4.784354 3.123217 33 H 6.770903 3.402651 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242185 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844075 37 H 4.418991 8.735061 11.356042 6.572368 7.302750 38 H 6.765741 10.809858 12.668611 7.976299 8.807498 39 H 7.118183 9.739673 9.728029 5.785105 7.457384 40 H 4.922082 7.360953 7.943758 3.609412 5.608211 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146266 2.310780 6.150717 3.359431 2.072049 45 H 3.494606 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177453 47 H 3.462110 4.386234 6.569880 3.940319 5.954645 48 H 4.608892 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268258 7.627240 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357249 6.777161 16 C 4.712076 6.427648 1.304424 8.888072 5.983160 17 C 6.031002 8.037030 2.305437 7.755985 7.346716 18 C 5.243596 7.367128 1.377548 6.858366 6.549686 19 C 8.245461 10.393324 6.482125 1.162500 9.107802 20 C 5.632264 7.869114 2.461145 5.389697 6.856534 21 C 6.549654 8.800955 3.730698 4.829857 7.730458 22 C 7.272727 9.523494 4.875028 3.508365 8.346516 23 C 7.192211 9.404048 5.085668 2.591194 8.173188 24 C 6.365136 8.535554 4.248332 3.508817 7.347712 25 C 5.532573 7.729299 2.867774 4.830918 6.648231 26 C 4.016760 4.363158 4.421262 11.334529 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472382 5.046935 6.526384 12.812878 5.613630 29 C 6.164077 5.500206 7.201682 13.904155 6.285843 30 C 5.905937 5.406415 6.683359 13.777530 6.192898 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040980 1.904534 8.155326 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901046 8.926659 3.349461 7.712912 8.201036 37 H 6.922003 9.126701 4.072054 5.633705 8.126979 38 H 8.106146 10.337643 5.833585 3.491101 9.148677 39 H 6.621144 8.679580 4.888207 3.492273 7.483323 40 H 5.116897 7.208282 2.520881 5.645223 6.209243 41 H 4.180578 4.546514 4.919687 10.691034 4.575845 42 H 7.111249 6.225437 8.275000 14.905521 7.110297 43 H 6.702893 6.075386 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960768 2.985405 9.629138 6.663782 47 H 6.634472 7.915125 3.468622 10.540263 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207136 4.782702 4.811485 3.912242 4.669202 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375944 8.958931 8.918264 8.913415 9.256374 20 C 7.387262 5.359609 5.275725 4.929671 5.473850 21 C 8.380365 6.405407 6.522574 6.142140 6.763101 22 C 9.260034 7.483831 7.588110 7.339692 7.878682 23 C 9.258154 7.670880 7.619602 7.537169 7.927582 24 C 8.369498 6.824754 6.587490 6.593316 6.867885 25 C 7.391730 5.626521 5.332388 5.231776 5.558143 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125506 5.740496 5.870765 4.948529 5.668807 37 H 8.625896 6.561945 6.816656 6.309082 7.040214 38 H 10.099588 8.346806 8.550943 8.270918 8.856916 39 H 8.616874 7.279927 6.927678 7.069045 7.210598 40 H 6.838892 5.136564 4.613835 4.607245 4.787276 41 H 4.020808 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280307 6.755401 27 C 4.868145 7.229712 6.544269 10.511035 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738795 29 C 6.573675 8.983945 8.545367 12.896815 9.538311 30 C 5.869250 8.214850 7.958865 12.718918 9.087939 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948957 7.063351 8.907670 7.160202 33 H 5.721093 7.615799 7.214208 11.288837 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581502 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745231 6.892265 42 H 7.638013 10.050832 9.621921 13.914188 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132743 5.001088 9.872152 6.121535 45 H 2.554504 3.921217 3.532262 8.118615 4.475736 46 H 2.763839 4.791494 4.182291 8.565358 5.077939 47 H 2.689289 4.480355 4.393034 9.430383 5.579093 48 H 3.434350 5.703665 5.399135 10.233645 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029655 9.069741 9.021349 7.911987 6.702081 27 C 8.692661 9.599118 9.350886 8.127897 7.044137 28 C 10.075415 10.981991 10.709315 9.464474 8.405342 29 C 10.838686 11.844913 11.698453 10.508245 9.367755 30 C 10.322941 11.429215 11.445689 10.350152 9.120515 31 C 8.969660 10.099866 10.177890 9.134806 7.873274 32 H 7.943685 8.392693 8.114943 7.343087 6.834495 33 H 9.099028 10.063875 10.120574 9.215982 8.157998 34 H 5.100216 5.994681 5.839507 4.721682 3.527342 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272166 5.287170 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035107 8.655634 7.380577 6.398149 42 H 11.915955 12.911121 12.735726 11.524931 10.406454 43 H 11.054714 12.213191 12.312599 11.262891 10.000610 44 H 7.088341 8.245432 8.554782 7.776756 6.540924 45 H 5.419357 6.517930 6.812138 6.091227 4.901711 46 H 6.433015 7.420053 7.299386 6.144389 4.914519 47 H 6.774097 7.930524 8.086620 7.124336 5.812838 48 H 7.825884 8.928165 8.927558 7.815993 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335274 9.139540 10.509359 11.159037 10.518831 38 H 10.049163 10.624121 12.009217 12.842772 12.380968 39 H 8.133361 8.164133 9.446264 10.582476 10.566464 40 H 5.880856 6.106282 7.444999 8.456451 8.301223 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732269 5.437751 5.220768 47 H 4.003936 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754366 8.538555 5.212286 5.205248 37 H 9.142089 8.406894 9.278316 5.630268 6.814943 38 H 11.035535 9.153074 10.906455 7.019317 8.938875 39 H 9.428667 7.389134 9.489476 5.009797 8.078520 40 H 7.113432 6.462194 7.567561 2.739458 5.624337 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301740 4.959169 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801036 10.081879 7.314888 5.415159 42 H 11.087598 12.242158 13.914291 11.557623 9.474983 43 H 9.723906 11.167434 13.133728 11.531401 9.223028 44 H 6.023358 7.103423 9.054728 8.290167 6.096505 45 H 4.826310 5.526105 7.338590 6.660532 4.587306 46 H 5.802901 6.868027 8.444695 6.372228 4.036909 47 H 5.371070 6.958174 8.858629 7.544333 5.157843 48 H 6.700410 8.105636 9.917239 8.081449 5.697071 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508835099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000079 0.000000640 0.000000327 2 9 0.000000339 0.000001102 0.000000691 3 9 -0.000000411 0.000000427 -0.000000057 4 8 -0.000000123 -0.000000031 -0.000000065 5 7 0.000000693 -0.000000214 0.000000460 6 7 0.000000724 -0.000000576 0.000000299 7 7 0.000000977 -0.000000522 0.000000443 8 7 -0.000000011 -0.000000086 0.000000023 9 7 -0.000000425 -0.000002116 -0.000001142 10 6 0.000000864 -0.000000740 0.000000257 11 6 0.000000872 -0.000000016 0.000000497 12 6 0.000000544 0.000000200 0.000000319 13 6 0.000000128 0.000000244 0.000000275 14 6 -0.000000114 0.000000608 0.000000133 15 6 -0.000000664 0.000000846 -0.000000063 16 6 -0.000000445 0.000000538 0.000000043 17 6 0.000000014 0.000000219 -0.000000022 18 6 -0.000000175 -0.000000095 -0.000000026 19 6 -0.000000316 -0.000001789 -0.000000913 20 6 -0.000000212 -0.000000486 -0.000000419 21 6 -0.000000080 -0.000000720 -0.000000416 22 6 -0.000000304 -0.000001035 -0.000000516 23 6 -0.000000281 -0.000001372 -0.000000759 24 6 -0.000000458 -0.000001134 -0.000000912 25 6 -0.000000480 -0.000000686 -0.000000563 26 6 -0.000000004 0.000000570 0.000000185 27 6 -0.000000106 0.000000363 -0.000000012 28 6 -0.000000234 0.000000652 0.000000023 29 6 -0.000000023 0.000000945 0.000000381 30 6 0.000000130 0.000001131 0.000000567 31 6 0.000000035 0.000000998 0.000000397 32 1 0.000000974 -0.000001127 0.000000190 33 1 0.000000906 0.000000233 0.000000696 34 1 -0.000000205 -0.000000078 -0.000000173 35 1 -0.000000002 0.000000986 0.000000359 36 1 -0.000000017 0.000000214 0.000000036 37 1 0.000000101 -0.000000570 -0.000000160 38 1 -0.000000035 -0.000001266 -0.000000513 39 1 -0.000000583 -0.000001338 -0.000000957 40 1 -0.000000476 -0.000000630 -0.000000562 41 1 -0.000000323 0.000000111 -0.000000129 42 1 -0.000000094 0.000001119 0.000000409 43 1 0.000000239 0.000001427 0.000000747 44 1 0.000000579 0.000000444 0.000000622 45 1 0.000000494 0.000000035 0.000000352 46 1 -0.000000716 0.000000550 -0.000000260 47 1 -0.000000736 0.000001029 -0.000000072 48 1 -0.000000636 0.000000999 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000040 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 6.82D-12 DEPred=-8.01D-12 R=-8.52D-01 Trust test=-8.52D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.42765856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.272903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388009 9.358654 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204811 5.090110 6 7 0 2.123540 10.932242 5.938793 7 7 0 2.689372 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211900 11.969810 10 6 0 3.042730 11.808912 5.576659 11 6 0 1.465899 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379383 15 6 0 -1.366638 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277411 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115456 6.359792 10.059216 22 6 0 0.815427 5.786067 10.908556 23 6 0 2.015123 5.281615 10.386990 24 6 0 2.268604 5.359685 9.011270 25 6 0 1.327917 5.932777 8.170685 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288723 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000729 11.864037 6.076393 33 1 0 0.809912 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977887 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029341 6.766359 10.479664 38 1 0 0.623674 5.733467 11.974789 39 1 0 3.196917 4.969021 8.608386 40 1 0 1.518711 5.986860 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486053 6.498850 3.638390 47 1 0 -2.261369 6.517979 3.635953 48 1 0 -1.366070 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441705 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183398 3.081118 1.348558 7 N 7.627048 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134188 9.003075 10.162462 10 C 7.212735 5.836307 6.158336 4.061085 2.081102 11 C 6.590340 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594903 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347048 8.769555 4.067626 5.338466 19 C 8.183046 11.567435 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466301 4.743874 6.049292 21 C 4.695144 8.722176 10.823919 6.068073 7.047826 22 C 6.069150 9.946560 11.619020 6.954018 7.956432 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301214 9.891622 5.598232 7.133000 25 C 4.977817 7.982353 8.955254 4.460297 6.109917 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602604 1.352604 4.066225 3.684738 3.674167 32 H 8.000488 6.911408 6.799197 4.784351 3.123217 33 H 6.770909 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844082 37 H 4.418989 8.735076 11.356060 6.572386 7.302788 38 H 6.765739 10.809867 12.668627 7.976313 8.807524 39 H 7.118185 9.739658 9.728019 5.785087 7.457342 40 H 4.922086 7.360936 7.943745 3.609387 5.608164 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146272 2.310779 6.150719 3.359431 2.072050 45 H 3.494614 3.840855 6.765599 2.718808 2.043684 46 H 4.204257 4.648604 5.471178 2.622917 5.177452 47 H 3.462102 4.386235 6.569880 3.940318 5.954645 48 H 4.608887 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177854 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031009 8.037037 2.305437 7.755986 7.346724 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245452 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549678 8.800978 3.730700 4.829858 7.730482 22 C 7.272744 9.523512 4.875030 3.508366 8.346536 23 C 7.192203 9.404041 5.085669 2.591194 8.173180 24 C 6.365104 8.535522 4.248331 3.508818 7.347677 25 C 5.532540 7.729268 2.867771 4.830918 6.648197 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285843 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901055 8.926668 3.349461 7.712915 8.201045 37 H 6.922047 9.126746 4.072059 5.633705 8.127026 38 H 8.106177 10.337675 5.833588 3.491102 9.148712 39 H 6.621092 8.679526 4.888204 3.492273 7.483265 40 H 5.116840 7.208227 2.520877 5.645223 6.209183 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635316 6.960763 2.985409 9.629147 6.663779 47 H 6.634471 7.915123 3.468624 10.540269 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670125 4.379778 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918262 8.913416 9.256380 20 C 7.387260 5.359607 5.275726 4.929671 5.473852 21 C 8.380385 6.405422 6.522584 6.142143 6.763099 22 C 9.260049 7.483841 7.588118 7.339694 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369470 6.824734 6.587480 6.593315 6.867894 25 C 7.391703 5.626500 5.332377 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625935 6.561974 6.816675 6.309088 7.040209 38 H 10.099616 8.346825 8.550955 8.270922 8.856914 39 H 8.616829 7.279896 6.927661 7.069042 7.210610 40 H 6.838844 5.136528 4.613813 4.607241 4.787291 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056877 43 H 4.995474 5.073766 4.697688 5.095532 5.347043 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948965 7.063354 8.907658 7.160201 33 H 5.721093 7.615805 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376298 5.132747 5.001088 9.872145 6.121533 45 H 2.554505 3.921223 3.532263 8.118607 4.475733 46 H 2.763839 4.791492 4.182293 8.565367 5.077942 47 H 2.689288 4.480348 4.393032 9.430388 5.579093 48 H 3.434350 5.703662 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692672 9.599128 9.350888 8.127891 7.044130 28 C 10.075426 10.982001 10.709318 9.464469 8.405336 29 C 10.838696 11.844921 11.698455 10.508239 9.367749 30 C 10.322950 11.429223 11.445689 10.350144 9.120507 31 C 8.969668 10.099873 10.177890 9.134798 7.873265 32 H 7.943712 8.392715 8.114934 7.343048 6.834459 33 H 9.099046 10.063889 10.120568 9.215958 8.157973 34 H 5.100226 5.994689 5.839508 4.721674 3.527332 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035118 8.655638 7.380572 6.398142 42 H 11.915965 12.911130 12.735729 11.524926 10.406448 43 H 11.054722 12.213197 12.312599 11.262884 10.000603 44 H 7.088353 8.245440 8.554776 7.776737 6.540904 45 H 5.419372 6.517940 6.812132 6.091205 4.901688 46 H 6.433015 7.420055 7.299393 6.144401 4.914532 47 H 6.774088 7.930519 8.086624 7.124348 5.812851 48 H 7.825884 8.928167 8.927564 7.816002 6.534535 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083367 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159053 10.518846 38 H 10.049176 10.624136 12.009231 12.842786 12.380979 39 H 8.133346 8.164119 9.446252 10.582464 10.566451 40 H 5.880838 6.106266 7.444985 8.456437 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754377 8.538561 5.212289 5.205248 37 H 9.142105 8.406945 9.278352 5.630285 6.814949 38 H 11.035547 9.153112 10.906480 7.019329 8.938878 39 H 9.428653 7.389069 9.489436 5.009782 8.078516 40 H 7.113416 6.462130 7.567519 2.739432 5.624333 41 H 3.368912 5.261413 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246587 2.638699 3.062198 47 H 4.424135 8.587780 6.821958 3.869895 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801054 10.081894 7.314875 5.415141 42 H 11.087598 12.242174 13.914305 11.557612 9.474970 43 H 9.723905 11.167449 13.133739 11.531388 9.223014 44 H 6.023362 7.103450 9.054744 8.290138 6.096472 45 H 4.826318 5.526137 7.338608 6.660499 4.587267 46 H 5.802898 6.868023 8.444694 6.372244 4.036930 47 H 5.371062 6.958158 8.858619 7.544352 5.157866 48 H 6.700406 8.105633 9.917239 8.081462 5.697084 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392858 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981673 4.903237 4.822848 48 H 3.550730 5.128713 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509552146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000715 0.000000180 2 9 0.000000306 0.000001121 0.000000651 3 9 -0.000000339 0.000000428 -0.000000119 4 8 -0.000000157 -0.000000016 -0.000000129 5 7 0.000000631 -0.000000027 0.000000279 6 7 0.000000719 -0.000000592 0.000000218 7 7 0.000001002 -0.000000457 0.000000506 8 7 -0.000000410 0.000000178 -0.000000261 9 7 -0.000000498 -0.000002063 -0.000001203 10 6 0.000000966 -0.000000735 0.000000298 11 6 0.000000894 -0.000000157 0.000000575 12 6 0.000000398 0.000000135 0.000000459 13 6 -0.000000067 0.000000451 -0.000000003 14 6 -0.000000229 0.000000689 0.000000198 15 6 -0.000000548 0.000000805 -0.000000065 16 6 0.000000167 0.000000319 0.000000140 17 6 -0.000000128 0.000000219 0.000000142 18 6 -0.000000049 -0.000000097 -0.000000265 19 6 -0.000000319 -0.000001817 -0.000000920 20 6 -0.000000212 -0.000000546 -0.000000312 21 6 -0.000000060 -0.000000700 -0.000000239 22 6 -0.000000020 -0.000001158 -0.000000555 23 6 -0.000000456 -0.000001265 -0.000000837 24 6 -0.000000467 -0.000001180 -0.000000722 25 6 -0.000000314 -0.000000824 -0.000000593 26 6 0.000000023 0.000000558 0.000000233 27 6 -0.000000330 0.000000450 0.000000148 28 6 -0.000000186 0.000000536 0.000000219 29 6 -0.000000095 0.000000997 0.000000305 30 6 0.000000063 0.000001160 0.000000557 31 6 0.000000341 0.000000811 0.000000595 32 1 0.000000970 -0.000001089 0.000000196 33 1 0.000000889 0.000000200 0.000000690 34 1 -0.000000113 -0.000000185 -0.000000140 35 1 -0.000000027 0.000000857 0.000000379 36 1 -0.000000015 0.000000187 0.000000154 37 1 0.000000055 -0.000000496 -0.000000165 38 1 -0.000000024 -0.000001236 -0.000000552 39 1 -0.000000631 -0.000001347 -0.000000955 40 1 -0.000000530 -0.000000603 -0.000000609 41 1 -0.000000274 0.000000104 -0.000000187 42 1 -0.000000092 0.000001129 0.000000376 43 1 0.000000226 0.000001440 0.000000730 44 1 0.000000688 0.000000464 0.000000600 45 1 0.000000524 0.000000045 0.000000348 46 1 -0.000000794 0.000000551 -0.000000288 47 1 -0.000000752 0.000001031 -0.000000074 48 1 -0.000000638 0.000001009 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000041 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.27D-11 DEPred=-7.27D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.03839405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 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2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.186806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993771 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080973 8.426202 4.480684 5 7 0 1.111579 11.204816 5.090111 6 7 0 2.123533 10.932249 5.938795 7 7 0 2.689361 12.625417 4.551749 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211887 11.969806 10 6 0 3.042720 11.808924 5.576664 11 6 0 1.465890 12.211280 4.272135 12 6 0 -0.110288 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691921 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359815 10.059218 22 6 0 0.815440 5.786087 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268592 5.359655 9.011264 25 6 0 1.327906 5.932751 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000719 11.864053 6.076400 33 1 0 0.809903 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977881 4.142839 36 1 0 -2.733963 7.070137 8.957618 37 1 0 -1.029317 6.766403 10.479669 38 1 0 0.623696 5.733505 11.974794 39 1 0 3.196895 4.968971 8.608376 40 1 0 1.518690 5.986817 7.104734 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822339 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941770 11.084258 4.839887 45 1 0 -0.250791 10.109814 6.149149 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261362 6.517975 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441699 3.878010 5.595184 2.844826 0.000000 6 N 5.932549 5.178541 6.183396 3.081119 1.348558 7 N 7.627042 5.317500 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375937 9 N 9.342716 12.683196 13.134185 9.003076 10.162472 10 C 7.212729 5.836307 6.158336 4.061088 2.081102 11 C 6.590334 4.010531 5.247917 3.810312 1.344467 12 C 4.083887 3.009821 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347048 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163726 20 C 3.979620 7.630072 9.466299 4.743874 6.049294 21 C 4.695145 8.722170 10.823910 6.068064 7.047811 22 C 6.069151 9.946556 11.619011 6.954011 7.956422 23 C 6.759136 10.210596 11.197444 6.756147 7.997354 24 C 6.292585 9.301222 9.891625 5.598240 7.133023 25 C 4.977816 7.982361 8.955258 4.460307 6.109940 26 C 5.261050 2.372395 3.624049 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588264 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684737 3.674166 32 H 8.000482 6.911408 6.799197 4.784354 3.123217 33 H 6.770903 3.402649 5.061327 4.301731 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242185 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245055 10.599162 6.036189 6.844076 37 H 4.418991 8.735064 11.356046 6.572371 7.302758 38 H 6.765741 10.809860 12.668614 7.976302 8.807504 39 H 7.118183 9.739671 9.728028 5.785102 7.457378 40 H 4.922083 7.360950 7.943756 3.609408 5.608204 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364787 2.554701 4.507724 5.765582 5.433816 44 H 4.146266 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718808 2.043684 46 H 4.204260 4.648605 5.471180 2.622918 5.177454 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467646 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177865 11.268259 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955400 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357251 6.777162 16 C 4.712077 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245462 10.393325 6.482126 1.162500 9.107803 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549660 8.800961 3.730698 4.829857 7.730464 22 C 7.272732 9.523499 4.875029 3.508366 8.346522 23 C 7.192212 9.404049 5.085669 2.591194 8.173189 24 C 6.365133 8.535551 4.248332 3.508817 7.347709 25 C 5.532569 7.729296 2.867773 4.830918 6.648227 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500204 7.201682 13.904156 6.285843 30 C 5.905936 5.406413 6.683359 13.777531 6.192897 31 C 4.901068 4.857244 5.358595 12.559021 5.422565 32 H 2.100242 2.150325 6.358960 9.661423 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083013 6.122874 3.320553 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712912 8.201038 37 H 6.922013 9.126711 4.072055 5.633706 8.126989 38 H 8.106154 10.337651 5.833586 3.491101 9.148686 39 H 6.621137 8.679573 4.888207 3.492273 7.483315 40 H 5.116888 7.208274 2.520880 5.645223 6.209234 41 H 4.180578 4.546514 4.919688 10.691035 4.575846 42 H 7.111249 6.225436 8.275000 14.905523 7.110296 43 H 6.702892 6.075384 7.445077 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635318 6.960768 2.985405 9.629140 6.663782 47 H 6.634473 7.915125 3.468622 10.540264 7.739109 48 H 6.076571 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782702 4.811485 3.912241 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375944 8.958931 8.918264 8.913415 9.256375 20 C 7.387262 5.359609 5.275726 4.929671 5.473850 21 C 8.380369 6.405410 6.522576 6.142140 6.763101 22 C 9.260038 7.483833 7.588112 7.339692 7.878682 23 C 9.258155 7.670880 7.619602 7.537169 7.927582 24 C 8.369495 6.824751 6.587488 6.593316 6.867886 25 C 7.391727 5.626518 5.332386 5.231775 5.558144 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469287 3.061162 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625904 6.561950 6.816660 6.309083 7.040213 38 H 10.099595 8.346810 8.550946 8.270919 8.856915 39 H 8.616868 7.279922 6.927676 7.069044 7.210600 40 H 6.838885 5.136558 4.613831 4.607244 4.787279 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718919 9.087939 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948959 7.063353 8.907671 7.160204 33 H 5.721093 7.615800 7.214209 11.288837 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050832 9.621921 13.914190 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376298 5.132743 5.001087 9.872151 6.121534 45 H 2.554505 3.921218 3.532262 8.118614 4.475735 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480354 4.393034 9.430384 5.579092 48 H 3.434350 5.703665 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069742 9.021349 7.911986 6.702080 27 C 8.692663 9.599120 9.350886 8.127896 7.044136 28 C 10.075417 10.981993 10.709316 9.464473 8.405341 29 C 10.838688 11.844914 11.698454 10.508244 9.367754 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969661 10.099867 10.177890 9.134805 7.873272 32 H 7.943693 8.392700 8.114945 7.343084 6.834492 33 H 9.099031 10.063879 10.120574 9.215979 8.157994 34 H 5.100218 5.994683 5.839508 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035110 8.655635 7.380577 6.398148 42 H 11.915957 12.911123 12.735727 11.524931 10.406453 43 H 11.054716 12.213192 12.312600 11.262890 10.000609 44 H 7.088343 8.245433 8.554781 7.776753 6.540920 45 H 5.419360 6.517932 6.812137 6.091223 4.901707 46 H 6.433015 7.420053 7.299387 6.144391 4.914521 47 H 6.774095 7.930523 8.086620 7.124338 5.812840 48 H 7.825884 8.928165 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149598 3.674746 4.083368 4.072521 3.594072 34 H 3.193277 3.609447 4.993914 5.875517 5.631567 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024597 9.210831 37 H 8.335277 9.139543 10.509362 11.159040 10.518833 38 H 10.049166 10.624124 12.009220 12.842775 12.380970 39 H 8.133359 8.164131 9.446262 10.582475 10.566462 40 H 5.880853 6.106280 7.444997 8.456448 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003937 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851138 8.754369 8.538556 5.212287 5.205248 37 H 9.142092 8.406905 9.278323 5.630271 6.814944 38 H 11.035538 9.153084 10.906460 7.019320 8.938875 39 H 9.428665 7.389126 9.489470 5.009795 8.078520 40 H 7.113429 6.462185 7.567555 2.739453 5.624337 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839485 6.929728 6.060680 43 H 2.135774 7.981627 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512085 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801039 10.081882 7.314886 5.415156 42 H 11.087598 12.242161 13.914294 11.557622 9.474981 43 H 9.723905 11.167437 13.133730 11.531399 9.223026 44 H 6.023358 7.103427 9.054730 8.290162 6.096499 45 H 4.826312 5.526111 7.338593 6.660526 4.587299 46 H 5.802901 6.868026 8.444694 6.372230 4.036913 47 H 5.371069 6.958171 8.858627 7.544336 5.157847 48 H 6.700410 8.105635 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508642188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000024 0.000000636 0.000000355 2 9 0.000000299 0.000001116 0.000000710 3 9 -0.000000438 0.000000433 -0.000000035 4 8 -0.000000097 -0.000000036 -0.000000095 5 7 0.000000730 -0.000000239 0.000000475 6 7 0.000000728 -0.000000554 0.000000266 7 7 0.000001007 -0.000000489 0.000000437 8 7 0.000000023 -0.000000114 0.000000087 9 7 -0.000000396 -0.000002131 -0.000001116 10 6 0.000000834 -0.000000794 0.000000290 11 6 0.000000851 -0.000000027 0.000000501 12 6 0.000000538 0.000000216 0.000000331 13 6 0.000000140 0.000000260 0.000000312 14 6 -0.000000112 0.000000612 0.000000087 15 6 -0.000000644 0.000000834 -0.000000060 16 6 -0.000000403 0.000000532 0.000000050 17 6 0.000000051 0.000000206 -0.000000019 18 6 -0.000000241 -0.000000073 -0.000000044 19 6 -0.000000464 -0.000001705 -0.000001048 20 6 -0.000000220 -0.000000492 -0.000000398 21 6 -0.000000072 -0.000000719 -0.000000423 22 6 -0.000000218 -0.000001082 -0.000000544 23 6 -0.000000246 -0.000001388 -0.000000725 24 6 -0.000000452 -0.000001144 -0.000000816 25 6 -0.000000476 -0.000000696 -0.000000545 26 6 -0.000000021 0.000000556 0.000000257 27 6 -0.000000035 0.000000344 -0.000000070 28 6 -0.000000248 0.000000669 -0.000000003 29 6 -0.000000033 0.000000934 0.000000415 30 6 0.000000175 0.000001126 0.000000508 31 6 0.000000006 0.000001041 0.000000350 32 1 0.000000980 -0.000001119 0.000000187 33 1 0.000000887 0.000000241 0.000000668 34 1 -0.000000218 -0.000000085 -0.000000159 35 1 -0.000000033 0.000000995 0.000000352 36 1 0.000000009 0.000000220 0.000000001 37 1 0.000000098 -0.000000577 -0.000000165 38 1 -0.000000042 -0.000001273 -0.000000526 39 1 -0.000000589 -0.000001321 -0.000000956 40 1 -0.000000475 -0.000000614 -0.000000572 41 1 -0.000000312 0.000000101 -0.000000125 42 1 -0.000000098 0.000001113 0.000000430 43 1 0.000000245 0.000001420 0.000000760 44 1 0.000000567 0.000000454 0.000000602 45 1 0.000000490 0.000000017 0.000000361 46 1 -0.000000715 0.000000549 -0.000000256 47 1 -0.000000747 0.000001033 -0.000000064 48 1 -0.000000637 0.000001013 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002131 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000050 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 3.46D-11 DEPred=-5.19D-12 R=-6.66D+00 Trust test=-6.66D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.31548248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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-0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.381875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695878 2 9 0 -1.993768 10.815515 2.800096 3 9 0 2.388003 9.358649 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090109 6 7 0 2.123544 10.932239 5.938791 7 7 0 2.689378 12.625401 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211905 11.969813 10 6 0 3.042735 11.808908 5.576655 11 6 0 1.465904 12.211271 4.272130 12 6 0 -0.110280 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691935 11.259668 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115465 6.359775 10.059214 22 6 0 0.815419 5.786051 10.908555 23 6 0 2.015123 5.281618 10.386992 24 6 0 2.268612 5.359704 9.011274 25 6 0 1.327925 5.932795 8.170689 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666415 29 6 0 0.337345 10.504868 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864031 6.076388 33 1 0 0.809917 12.608169 3.509856 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977891 4.142844 36 1 0 -2.733970 7.070128 8.957614 37 1 0 -1.029357 6.766326 10.479660 38 1 0 0.623659 5.733438 11.974786 39 1 0 3.196932 4.969055 8.608392 40 1 0 1.518725 5.986891 7.104747 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250782 10.109813 6.149149 46 1 0 -0.486057 6.498852 3.638390 47 1 0 -2.261373 6.517982 3.635955 48 1 0 -1.366075 7.427759 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418595 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441709 3.878009 5.595186 2.844825 0.000000 6 N 5.932559 5.178541 6.183400 3.081119 1.348558 7 N 7.627052 5.317499 5.639354 4.497259 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375933 9 N 9.342716 12.683192 13.134190 9.003075 10.162460 10 C 7.212739 5.836306 6.158337 4.061085 2.081102 11 C 6.590344 4.010530 5.247917 3.810309 1.344467 12 C 4.083896 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712524 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972456 5.920382 18 C 2.540604 6.347049 8.769556 4.067627 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163715 20 C 3.979620 7.630072 9.466303 4.743875 6.049292 21 C 4.695143 8.722181 10.823925 6.068079 7.047839 22 C 6.069150 9.946564 11.619026 6.954023 7.956442 23 C 6.759137 10.210593 11.197449 6.756147 7.997346 24 C 6.292587 9.301209 9.891618 5.598226 7.132987 25 C 4.977818 7.982347 8.955250 4.460291 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684739 3.674167 32 H 8.000492 6.911407 6.799198 4.784351 3.123217 33 H 6.770913 3.402649 5.061325 4.301728 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225410 3.355365 4.110840 36 H 2.447637 7.245057 10.599163 6.036193 6.844086 37 H 4.418988 8.735086 11.356070 6.572397 7.302812 38 H 6.765738 10.809874 12.668635 7.976321 8.807541 39 H 7.118186 9.739649 9.728011 5.785077 7.457319 40 H 4.922088 7.360927 7.943735 3.609372 5.608138 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146275 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462098 4.386236 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177851 11.268243 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955384 0.000000 11 C 2.201402 1.321580 5.663892 11.337259 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031013 8.037041 2.305437 7.755987 7.346729 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245449 10.393312 6.482126 1.162500 9.107789 20 C 5.632264 7.869114 2.461145 5.389699 6.856534 21 C 6.549693 8.800994 3.730702 4.829857 7.730499 22 C 7.272757 9.523525 4.875031 3.508366 8.346550 23 C 7.192202 9.404039 5.085669 2.591194 8.173178 24 C 6.365088 8.535505 4.248330 3.508818 7.347660 25 C 5.532524 7.729252 2.867770 4.830918 6.648179 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472385 5.046933 6.526385 12.812883 5.613630 29 C 6.164079 5.500202 7.201683 13.904157 6.285843 30 C 5.905938 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358955 9.661403 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255716 5.040974 1.904535 8.155327 4.397419 35 H 5.083010 6.122871 3.320554 10.940878 6.138146 36 H 6.901060 8.926673 3.349461 7.712916 8.201051 37 H 6.922074 9.126774 4.072062 5.633705 8.127056 38 H 8.106197 10.337697 5.833590 3.491102 9.148735 39 H 6.621065 8.679498 4.888202 3.492273 7.483234 40 H 5.116809 7.208197 2.520874 5.645222 6.209151 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111251 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075383 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079740 10.964747 4.116327 45 H 2.521520 4.186221 2.760632 9.208580 3.749924 46 H 5.635316 6.960762 2.985411 9.629151 6.663778 47 H 6.634472 7.915122 3.468625 10.540272 7.739107 48 H 6.076573 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375933 8.958923 8.918262 8.913417 9.256382 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380398 6.405432 6.522590 6.142145 6.763098 22 C 9.260060 7.483849 7.588123 7.339696 7.878682 23 C 9.258146 7.670875 7.619601 7.537171 7.927589 24 C 8.369456 6.824724 6.587474 6.593314 6.867899 25 C 7.391689 5.626489 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735571 2.167467 1.093475 2.153836 36 H 8.125518 5.740505 5.870769 4.948528 5.668801 37 H 8.625960 6.561993 6.816686 6.309091 7.040206 38 H 10.099634 8.346837 8.550963 8.270924 8.856912 39 H 8.616805 7.279880 6.927652 7.069040 7.210617 40 H 6.838817 5.136507 4.613800 4.607239 4.787299 41 H 4.020807 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176330 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769541 7.948970 7.063356 8.907655 7.160203 33 H 5.721093 7.615808 7.214211 11.288827 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939300 37 H 4.825908 2.737477 2.728302 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376298 5.132749 5.001088 9.872142 6.121532 45 H 2.554505 3.921227 3.532264 8.118605 4.475733 46 H 2.763840 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021350 7.911975 6.702067 27 C 8.692678 9.599133 9.350889 8.127887 7.044125 28 C 10.075432 10.982006 10.709319 9.464465 8.405332 29 C 10.838701 11.844926 11.698456 10.508235 9.367744 30 C 10.322955 11.429227 11.445690 10.350140 9.120502 31 C 8.969673 10.099878 10.177890 9.134793 7.873260 32 H 7.943730 8.392730 8.114933 7.343029 6.834440 33 H 9.099058 10.063899 10.120567 9.215945 8.157960 34 H 5.100232 5.994694 5.839509 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928258 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655639 7.380568 6.398137 42 H 11.915970 12.911135 12.735730 11.524922 10.406444 43 H 11.054727 12.213202 12.312599 11.262879 10.000598 44 H 7.088362 8.245447 8.554774 7.776727 6.540894 45 H 5.419382 6.517948 6.812130 6.091194 4.901675 46 H 6.433013 7.420055 7.299396 6.144407 4.914538 47 H 6.774083 7.930515 8.086626 7.124354 5.812858 48 H 7.825883 8.928167 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178348 7.192350 33 H 3.149596 3.674744 4.083367 4.072519 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039952 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335302 9.139568 10.509387 11.159063 10.518856 38 H 10.049184 10.624144 12.009240 12.842794 12.380987 39 H 8.133338 8.164111 9.446244 10.582456 10.566443 40 H 5.880827 6.106255 7.444975 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754383 8.538565 5.212290 5.205248 37 H 9.142115 8.406976 9.278374 5.630295 6.814953 38 H 11.035554 9.153138 10.906497 7.019336 8.938880 39 H 9.428644 7.389035 9.489414 5.009773 8.078514 40 H 7.113406 6.462095 7.567495 2.739417 5.624330 41 H 3.368912 5.261414 4.239395 3.170842 4.520486 42 H 3.389608 7.958001 4.839483 6.929729 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555352 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587779 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305347 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801064 10.081902 7.314866 5.415130 42 H 11.087598 12.242184 13.914313 11.557605 9.474961 43 H 9.723906 11.167459 13.133746 11.531380 9.223005 44 H 6.023365 7.103467 9.054755 8.290122 6.096453 45 H 4.826322 5.526157 7.338621 6.660481 4.587244 46 H 5.802897 6.868020 8.444692 6.372253 4.036940 47 H 5.371058 6.958149 8.858613 7.544362 5.157879 48 H 6.700404 8.105631 9.917238 8.081467 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762062 4.404351 47 H 4.891466 6.869916 5.981673 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509471485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000020 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2597 2523. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000091 0.000000726 0.000000124 2 9 0.000000355 0.000001102 0.000000612 3 9 -0.000000323 0.000000430 -0.000000136 4 8 -0.000000181 -0.000000015 -0.000000109 5 7 0.000000657 -0.000000039 0.000000285 6 7 0.000000650 -0.000000578 0.000000137 7 7 0.000001058 -0.000000414 0.000000527 8 7 -0.000000600 0.000000297 -0.000000465 9 7 -0.000000536 -0.000002034 -0.000001237 10 6 0.000000982 -0.000000737 0.000000312 11 6 0.000000871 -0.000000219 0.000000625 12 6 0.000000387 0.000000139 0.000000514 13 6 -0.000000112 0.000000463 -0.000000037 14 6 -0.000000286 0.000000714 0.000000286 15 6 -0.000000517 0.000000789 -0.000000058 16 6 0.000000403 0.000000260 0.000000154 17 6 -0.000000200 0.000000215 0.000000198 18 6 -0.000000022 -0.000000114 -0.000000244 19 6 -0.000000191 -0.000001910 -0.000000801 20 6 -0.000000171 -0.000000590 -0.000000219 21 6 -0.000000101 -0.000000658 -0.000000277 22 6 -0.000000085 -0.000001131 -0.000000532 23 6 -0.000000471 -0.000001252 -0.000000856 24 6 -0.000000461 -0.000001174 -0.000000823 25 6 -0.000000323 -0.000000838 -0.000000619 26 6 0.000000013 0.000000572 0.000000251 27 6 -0.000000347 0.000000453 0.000000182 28 6 -0.000000128 0.000000486 0.000000264 29 6 -0.000000139 0.000001035 0.000000271 30 6 0.000000042 0.000001163 0.000000568 31 6 0.000000326 0.000000809 0.000000665 32 1 0.000000976 -0.000001077 0.000000193 33 1 0.000000874 0.000000200 0.000000668 34 1 -0.000000080 -0.000000188 -0.000000167 35 1 -0.000000027 0.000000817 0.000000378 36 1 0.000000000 0.000000176 0.000000186 37 1 0.000000070 -0.000000478 -0.000000169 38 1 -0.000000011 -0.000001230 -0.000000521 39 1 -0.000000626 -0.000001366 -0.000000949 40 1 -0.000000549 -0.000000602 -0.000000607 41 1 -0.000000266 0.000000107 -0.000000203 42 1 -0.000000086 0.000001131 0.000000360 43 1 0.000000225 0.000001439 0.000000728 44 1 0.000000706 0.000000465 0.000000577 45 1 0.000000538 0.000000056 0.000000328 46 1 -0.000000816 0.000000551 -0.000000300 47 1 -0.000000753 0.000001034 -0.000000078 48 1 -0.000000638 0.000001013 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000066 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= -1.00D-11 DEPred=-1.38D-11 R= 7.24D-01 Trust test= 7.24D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.20793504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.851528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815506 2.800089 3 9 0 2.388018 9.358661 -0.035168 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111578 11.204816 5.090111 6 7 0 2.123531 10.932250 5.938796 7 7 0 2.689359 12.625420 4.551750 8 7 0 -0.489882 7.380820 6.490541 9 7 0 3.765741 4.211885 11.969805 10 6 0 3.042718 11.808926 5.576665 11 6 0 1.465888 12.211282 4.272136 12 6 0 -0.110289 10.434041 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366631 7.119357 3.456404 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691919 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115439 6.359821 10.059219 22 6 0 0.815443 5.786092 10.908558 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268589 5.359648 9.011262 25 6 0 1.327903 5.932745 8.170678 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185958 9.288726 1.978982 28 6 0 1.300808 9.718926 0.666422 29 6 0 0.337352 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000716 11.864055 6.076402 33 1 0 0.809901 12.608177 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977880 4.142839 36 1 0 -2.733962 7.070137 8.957618 37 1 0 -1.029311 6.766414 10.479670 38 1 0 0.623702 5.733515 11.974795 39 1 0 3.196890 4.968960 8.608374 40 1 0 1.518685 5.986807 7.104732 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461083 10.822338 -0.974527 43 1 0 -1.567674 11.481681 0.370862 44 1 0 -0.941771 11.084258 4.839886 45 1 0 -0.250792 10.109815 6.149149 46 1 0 -0.486046 6.498848 3.638393 47 1 0 -2.261361 6.517974 3.635949 48 1 0 -1.366060 7.427753 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441699 3.878010 5.595183 2.844826 0.000000 6 N 5.932548 5.178542 6.183396 3.081119 1.348558 7 N 7.627041 5.317501 5.639356 4.497264 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375937 9 N 9.342716 12.683197 13.134184 9.003076 10.162473 10 C 7.212728 5.836308 6.158336 4.061088 2.081102 11 C 6.590333 4.010531 5.247917 3.810312 1.344467 12 C 4.083886 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920372 18 C 2.540604 6.347049 8.769552 4.067624 5.338465 19 C 8.183045 11.567439 12.235302 7.969155 9.163727 20 C 3.979620 7.630073 9.466298 4.743873 6.049294 21 C 4.695145 8.722169 10.823908 6.068062 7.047807 22 C 6.069151 9.946555 11.619009 6.954009 7.956418 23 C 6.759136 10.210596 11.197442 6.756146 7.997355 24 C 6.292585 9.301224 9.891625 5.598242 7.133028 25 C 4.977816 7.982363 8.955258 4.460309 6.109945 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654594 28 C 7.588264 4.075449 1.343147 4.033369 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684737 3.674166 32 H 8.000481 6.911408 6.799197 4.784354 3.123217 33 H 6.770902 3.402650 5.061327 4.301731 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242185 35 H 2.843760 2.286313 6.225413 3.355366 4.110844 36 H 2.447640 7.245056 10.599161 6.036189 6.844076 37 H 4.418991 8.735061 11.356042 6.572367 7.302750 38 H 6.765741 10.809858 12.668610 7.976299 8.807499 39 H 7.118183 9.739674 9.728029 5.785106 7.457386 40 H 4.922082 7.360953 7.943758 3.609413 5.608213 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433816 44 H 4.146266 2.310780 6.150718 3.359431 2.072049 45 H 3.494607 3.840856 6.765598 2.718808 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177454 47 H 3.462111 4.386234 6.569880 3.940319 5.954645 48 H 4.608892 3.467646 4.877598 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177866 11.268261 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955402 0.000000 11 C 2.201402 1.321580 5.663896 11.337274 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037031 2.305437 7.755985 7.346717 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245463 10.393327 6.482126 1.162500 9.107805 20 C 5.632265 7.869115 2.461146 5.389698 6.856535 21 C 6.549655 8.800956 3.730698 4.829858 7.730459 22 C 7.272728 9.523495 4.875028 3.508366 8.346518 23 C 7.192212 9.404050 5.085669 2.591194 8.173190 24 C 6.365138 8.535556 4.248333 3.508818 7.347715 25 C 5.532575 7.729301 2.867774 4.830918 6.648233 26 C 4.016759 4.363158 4.421262 11.334530 4.646427 27 C 4.388661 4.473575 5.177134 11.499832 4.768888 28 C 5.472382 5.046935 6.526383 12.812879 5.613630 29 C 6.164076 5.500205 7.201682 13.904156 6.285843 30 C 5.905936 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358594 12.559021 5.422566 32 H 2.100242 2.150325 6.358960 9.661424 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397426 35 H 5.083013 6.122876 3.320553 10.940878 6.138149 36 H 6.901047 8.926660 3.349461 7.712912 8.201037 37 H 6.922004 9.126701 4.072054 5.633706 8.126979 38 H 8.106147 10.337644 5.833586 3.491101 9.148679 39 H 6.621146 8.679583 4.888207 3.492273 7.483325 40 H 5.116899 7.208284 2.520881 5.645223 6.209245 41 H 4.180577 4.546514 4.919687 10.691034 4.575846 42 H 7.111248 6.225436 8.275000 14.905522 7.110296 43 H 6.702892 6.075384 7.445077 14.691179 6.961551 44 H 3.259875 3.955161 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749923 46 H 5.635318 6.960769 2.985405 9.629139 6.663783 47 H 6.634473 7.915126 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175689 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207136 4.782702 4.811485 3.912242 4.669202 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375945 8.958932 8.918265 8.913415 9.256374 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380365 6.405407 6.522574 6.142140 6.763101 22 C 9.260034 7.483831 7.588110 7.339692 7.878683 23 C 9.258155 7.670881 7.619602 7.537169 7.927582 24 C 8.369499 6.824755 6.587490 6.593316 6.867885 25 C 7.391732 5.626522 5.332389 5.231776 5.558142 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469287 3.061161 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125507 5.740496 5.870765 4.948529 5.668808 37 H 8.625896 6.561944 6.816656 6.309082 7.040214 38 H 10.099589 8.346806 8.550943 8.270918 8.856916 39 H 8.616876 7.279928 6.927679 7.069045 7.210598 40 H 6.838894 5.136565 4.613835 4.607245 4.787276 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434798 6.172638 6.056877 43 H 4.995474 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522537 7.896948 11.845199 8.738795 29 C 6.573675 8.983945 8.545367 12.896816 9.538311 30 C 5.869249 8.214850 7.958865 12.718919 9.087939 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948958 7.063353 8.907673 7.160204 33 H 5.721093 7.615799 7.214209 11.288838 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489475 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590965 2.151840 41 H 4.884849 7.125357 6.264158 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132743 5.001088 9.872152 6.121535 45 H 2.554505 3.921217 3.532262 8.118615 4.475736 46 H 2.763838 4.791494 4.182291 8.565359 5.077938 47 H 2.689290 4.480355 4.393035 9.430384 5.579093 48 H 3.434350 5.703665 5.399135 10.233645 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029655 9.069741 9.021349 7.911988 6.702081 27 C 8.692661 9.599118 9.350886 8.127897 7.044137 28 C 10.075415 10.981991 10.709315 9.464474 8.405342 29 C 10.838686 11.844912 11.698453 10.508245 9.367755 30 C 10.322941 11.429215 11.445689 10.350152 9.120515 31 C 8.969659 10.099866 10.177890 9.134806 7.873274 32 H 7.943687 8.392695 8.114945 7.343090 6.834498 33 H 9.099028 10.063876 10.120575 9.215984 8.157999 34 H 5.100216 5.994681 5.839508 4.721683 3.527343 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272166 5.287170 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035107 8.655634 7.380577 6.398149 42 H 11.915955 12.911121 12.735727 11.524931 10.406454 43 H 11.054714 12.213191 12.312599 11.262891 10.000611 44 H 7.088340 8.245432 8.554782 7.776757 6.540924 45 H 5.419356 6.517930 6.812138 6.091228 4.901712 46 H 6.433015 7.420053 7.299386 6.144388 4.914519 47 H 6.774097 7.930525 8.086620 7.124336 5.812838 48 H 7.825884 8.928165 8.927558 7.815993 6.534526 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149598 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335273 9.139539 10.509359 11.159036 10.518830 38 H 10.049163 10.624121 12.009216 12.842772 12.380967 39 H 8.133362 8.164133 9.446264 10.582477 10.566465 40 H 5.880856 6.106283 7.444999 8.456451 8.301224 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732269 5.437752 5.220768 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028788 4.975166 0.000000 35 H 2.829672 7.117555 4.765316 3.473883 0.000000 36 H 7.851139 8.754368 8.538555 5.212286 5.205248 37 H 9.142088 8.406895 9.278315 5.630268 6.814942 38 H 11.035535 9.153075 10.906455 7.019317 8.938875 39 H 9.428667 7.389138 9.489478 5.009798 8.078521 40 H 7.113432 6.462196 7.567563 2.739458 5.624337 41 H 3.368912 5.261415 4.239398 3.170840 4.520489 42 H 3.389608 7.958001 4.839486 6.929728 6.060681 43 H 2.135774 7.981627 4.095750 6.552526 4.572885 44 H 2.807000 5.154147 2.675752 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025013 46 H 4.245931 7.406779 6.246591 2.638697 3.062198 47 H 4.424134 8.587783 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301740 4.959170 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801035 10.081878 7.314889 5.415159 42 H 11.087599 12.242157 13.914291 11.557624 9.474983 43 H 9.723906 11.167434 13.133728 11.531401 9.223029 44 H 6.023358 7.103422 9.054727 8.290168 6.096505 45 H 4.826311 5.526104 7.338589 6.660532 4.587306 46 H 5.802901 6.868027 8.444695 6.372227 4.036909 47 H 5.371071 6.958174 8.858630 7.544333 5.157843 48 H 6.700411 8.105636 9.917239 8.081449 5.697071 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392860 6.056015 4.762065 4.404353 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508414377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2424 564. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000047 0.000000620 0.000000414 2 9 0.000000317 0.000001103 0.000000719 3 9 -0.000000455 0.000000434 -0.000000019 4 8 -0.000000098 -0.000000044 -0.000000078 5 7 0.000000751 -0.000000293 0.000000528 6 7 0.000000728 -0.000000553 0.000000301 7 7 0.000000989 -0.000000535 0.000000434 8 7 0.000000177 -0.000000210 0.000000213 9 7 -0.000000390 -0.000002138 -0.000001114 10 6 0.000000825 -0.000000769 0.000000267 11 6 0.000000836 0.000000032 0.000000462 12 6 0.000000585 0.000000236 0.000000280 13 6 0.000000199 0.000000173 0.000000389 14 6 -0.000000054 0.000000608 0.000000046 15 6 -0.000000689 0.000000854 -0.000000066 16 6 -0.000000595 0.000000576 0.000000044 17 6 0.000000097 0.000000217 -0.000000077 18 6 -0.000000282 -0.000000062 -0.000000020 19 6 -0.000000461 -0.000001696 -0.000001040 20 6 -0.000000232 -0.000000466 -0.000000452 21 6 -0.000000070 -0.000000728 -0.000000450 22 6 -0.000000261 -0.000001056 -0.000000539 23 6 -0.000000220 -0.000001409 -0.000000725 24 6 -0.000000454 -0.000001143 -0.000000824 25 6 -0.000000513 -0.000000660 -0.000000545 26 6 -0.000000021 0.000000560 0.000000219 27 6 0.000000010 0.000000328 -0.000000109 28 6 -0.000000275 0.000000707 -0.000000049 29 6 -0.000000003 0.000000917 0.000000437 30 6 0.000000195 0.000001113 0.000000526 31 6 -0.000000082 0.000001086 0.000000303 32 1 0.000000972 -0.000001131 0.000000188 33 1 0.000000898 0.000000248 0.000000677 34 1 -0.000000248 -0.000000052 -0.000000175 35 1 -0.000000026 0.000001039 0.000000343 36 1 0.000000006 0.000000232 -0.000000038 37 1 0.000000115 -0.000000582 -0.000000157 38 1 -0.000000035 -0.000001269 -0.000000519 39 1 -0.000000584 -0.000001335 -0.000000958 40 1 -0.000000463 -0.000000638 -0.000000561 41 1 -0.000000328 0.000000105 -0.000000106 42 1 -0.000000099 0.000001110 0.000000438 43 1 0.000000247 0.000001417 0.000000760 44 1 0.000000530 0.000000453 0.000000613 45 1 0.000000475 0.000000015 0.000000366 46 1 -0.000000684 0.000000547 -0.000000244 47 1 -0.000000743 0.000001029 -0.000000063 48 1 -0.000000636 0.000001009 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000061 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.50D-11 DEPred=-1.85D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.58281155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 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0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.175065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111588 11.204811 5.090110 6 7 0 2.123541 10.932240 5.938792 7 7 0 2.689374 12.625404 4.551743 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765744 4.211902 11.969812 10 6 0 3.042732 11.808910 5.576658 11 6 0 1.465901 12.211273 4.272132 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366639 7.119362 3.456405 16 6 0 -1.476256 7.894442 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691933 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359786 10.059215 22 6 0 0.815424 5.786061 10.908555 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268607 5.359692 9.011272 25 6 0 1.327920 5.932784 8.170687 26 6 0 0.069554 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864034 6.076391 33 1 0 0.809914 12.608171 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733969 7.070129 8.957614 37 1 0 -1.029347 6.766346 10.479662 38 1 0 0.623668 5.733456 11.974788 39 1 0 3.196923 4.969034 8.608388 40 1 0 1.518716 5.986872 7.104744 41 1 0 1.958574 8.674415 2.424215 42 1 0 0.461074 10.822339 -0.974529 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486055 6.498851 3.638390 47 1 0 -2.261370 6.517980 3.635954 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595186 2.844825 0.000000 6 N 5.932557 5.178542 6.183399 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375933 9 N 9.342716 12.683193 13.134189 9.003075 10.162461 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235308 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722178 10.823922 6.068075 7.047831 22 C 6.069150 9.946562 11.619023 6.954020 7.956436 23 C 6.759137 10.210594 11.197448 6.756147 7.997347 24 C 6.292587 9.301212 9.891621 5.598230 7.132995 25 C 4.977818 7.982351 8.955252 4.460295 6.109912 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684739 3.674167 32 H 8.000490 6.911408 6.799197 4.784350 3.123217 33 H 6.770911 3.402650 5.061325 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735080 11.356064 6.572391 7.302797 38 H 6.765739 10.809870 12.668630 7.976316 8.807530 39 H 7.118185 9.739655 9.728016 5.785083 7.457333 40 H 4.922086 7.360933 7.943741 3.609381 5.608154 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765600 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608885 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177852 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955385 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409499 2.965170 10.001243 4.286445 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245451 10.393313 6.482126 1.162500 9.107790 20 C 5.632263 7.869113 2.461145 5.389699 6.856533 21 C 6.549683 8.800984 3.730701 4.829858 7.730488 22 C 7.272749 9.523517 4.875030 3.508366 8.346541 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365098 8.535515 4.248330 3.508818 7.347670 25 C 5.532534 7.729261 2.867771 4.830918 6.648190 26 C 4.016761 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473572 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358955 9.661405 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255716 5.040974 1.904535 8.155327 4.397419 35 H 5.083010 6.122872 3.320554 10.940878 6.138146 36 H 6.901058 8.926670 3.349461 7.712915 8.201048 37 H 6.922057 9.126756 4.072060 5.633705 8.127037 38 H 8.106184 10.337684 5.833589 3.491102 9.148721 39 H 6.621081 8.679515 4.888204 3.492273 7.483252 40 H 5.116828 7.208215 2.520876 5.645223 6.209171 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702894 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208582 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663778 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375934 8.958925 8.918263 8.913416 9.256381 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380390 6.405426 6.522586 6.142144 6.763099 22 C 9.260053 7.483844 7.588120 7.339695 7.878682 23 C 9.258147 7.670875 7.619601 7.537170 7.927588 24 C 8.369465 6.824731 6.587478 6.593314 6.867896 25 C 7.391698 5.626496 5.332375 5.231773 5.558153 26 C 3.299998 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625945 6.561981 6.816679 6.309089 7.040208 38 H 10.099623 8.346830 8.550959 8.270923 8.856913 39 H 8.616819 7.279890 6.927658 7.069041 7.210613 40 H 6.838834 5.136520 4.613808 4.607241 4.787294 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860719 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769540 7.948967 7.063354 8.907656 7.160201 33 H 5.721093 7.615806 7.214210 11.288828 8.079671 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884851 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614416 9.866039 44 H 3.376299 5.132749 5.001088 9.872144 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692675 9.599130 9.350889 8.127889 7.044129 28 C 10.075428 10.982003 10.709319 9.464467 8.405335 29 C 10.838698 11.844923 11.698455 10.508238 9.367747 30 C 10.322952 11.429224 11.445689 10.350143 9.120505 31 C 8.969670 10.099875 10.177890 9.134796 7.873263 32 H 7.943719 8.392720 8.114933 7.343040 6.834451 33 H 9.099050 10.063893 10.120568 9.215953 8.157968 34 H 5.100228 5.994691 5.839508 4.721672 3.527329 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287177 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243321 9.035121 8.655639 7.380570 6.398140 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088357 8.245443 8.554776 7.776734 6.540900 45 H 5.419376 6.517943 6.812131 6.091201 4.901683 46 H 6.433014 7.420055 7.299395 6.144404 4.914534 47 H 6.774086 7.930517 8.086625 7.124350 5.812853 48 H 7.825883 8.928167 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674744 4.083367 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335296 9.139562 10.509381 11.159057 10.518850 38 H 10.049179 10.624139 12.009235 12.842789 12.380982 39 H 8.133343 8.164116 9.446250 10.582461 10.566448 40 H 5.880834 6.106262 7.444981 8.456433 8.301205 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028780 4.975162 0.000000 35 H 2.829669 7.117551 4.765313 3.473882 0.000000 36 H 7.851140 8.754380 8.538564 5.212289 5.205248 37 H 9.142109 8.406956 9.278360 5.630288 6.814950 38 H 11.035550 9.153121 10.906486 7.019332 8.938879 39 H 9.428650 7.389055 9.489428 5.009779 8.078515 40 H 7.113412 6.462116 7.567510 2.739427 5.624332 41 H 3.368912 5.261413 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060678 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025010 46 H 4.245928 7.406773 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305352 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763602 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801058 10.081897 7.314872 5.415137 42 H 11.087598 12.242178 13.914308 11.557609 9.474966 43 H 9.723906 11.167453 13.133742 11.531385 9.223011 44 H 6.023364 7.103456 9.054748 8.290132 6.096465 45 H 4.826320 5.526145 7.338613 6.660492 4.587258 46 H 5.802897 6.868022 8.444693 6.372248 4.036934 47 H 5.371060 6.958155 8.858617 7.544356 5.157871 48 H 6.700405 8.105632 9.917238 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509334889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000017 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3143 1517. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000089 0.000000709 0.000000192 2 9 0.000000306 0.000001123 0.000000655 3 9 -0.000000348 0.000000432 -0.000000111 4 8 -0.000000153 -0.000000011 -0.000000152 5 7 0.000000638 -0.000000029 0.000000306 6 7 0.000000704 -0.000000575 0.000000183 7 7 0.000001024 -0.000000428 0.000000500 8 7 -0.000000419 0.000000186 -0.000000273 9 7 -0.000000464 -0.000002085 -0.000001170 10 6 0.000000955 -0.000000766 0.000000315 11 6 0.000000886 -0.000000175 0.000000573 12 6 0.000000398 0.000000158 0.000000469 13 6 -0.000000073 0.000000467 0.000000002 14 6 -0.000000234 0.000000678 0.000000178 15 6 -0.000000540 0.000000789 -0.000000062 16 6 0.000000189 0.000000322 0.000000114 17 6 -0.000000113 0.000000215 0.000000131 18 6 -0.000000076 -0.000000102 -0.000000238 19 6 -0.000000396 -0.000001771 -0.000000991 20 6 -0.000000196 -0.000000552 -0.000000286 21 6 -0.000000052 -0.000000699 -0.000000268 22 6 -0.000000024 -0.000001156 -0.000000552 23 6 -0.000000415 -0.000001288 -0.000000791 24 6 -0.000000468 -0.000001177 -0.000000741 25 6 -0.000000323 -0.000000828 -0.000000577 26 6 0.000000014 0.000000554 0.000000253 27 6 -0.000000308 0.000000442 0.000000137 28 6 -0.000000183 0.000000533 0.000000207 29 6 -0.000000103 0.000000997 0.000000320 30 6 0.000000089 0.000001155 0.000000532 31 6 0.000000323 0.000000822 0.000000592 32 1 0.000000976 -0.000001080 0.000000195 33 1 0.000000887 0.000000199 0.000000690 34 1 -0.000000106 -0.000000204 -0.000000125 35 1 -0.000000034 0.000000857 0.000000384 36 1 -0.000000012 0.000000185 0.000000162 37 1 0.000000050 -0.000000502 -0.000000164 38 1 -0.000000028 -0.000001243 -0.000000559 39 1 -0.000000637 -0.000001335 -0.000000953 40 1 -0.000000527 -0.000000595 -0.000000608 41 1 -0.000000276 0.000000101 -0.000000181 42 1 -0.000000093 0.000001129 0.000000379 43 1 0.000000223 0.000001440 0.000000735 44 1 0.000000694 0.000000461 0.000000593 45 1 0.000000525 0.000000041 0.000000353 46 1 -0.000000799 0.000000554 -0.000000288 47 1 -0.000000753 0.000001034 -0.000000073 48 1 -0.000000638 0.000001017 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000617 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 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= 2.46D-11 DEPred=-1.18D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.55767674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 -0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00000 -0.00000 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00000 -0.00000 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00000 -0.00000 -2.86643 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10477 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87565 -0.00000 0.00000 -0.00001 -0.00001 2.87563 D74 -0.26697 -0.00000 0.00000 -0.00001 -0.00001 -0.26699 D75 -0.28150 -0.00000 0.00000 -0.00001 -0.00001 -0.28151 D76 2.85907 -0.00000 0.00000 -0.00001 -0.00001 2.85905 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.998116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993770 10.815510 2.800092 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080972 8.426200 4.480684 5 7 0 1.111583 11.204815 5.090110 6 7 0 2.123536 10.932247 5.938794 7 7 0 2.689366 12.625413 4.551745 8 7 0 -0.489882 7.380823 6.490543 9 7 0 3.765742 4.211891 11.969808 10 6 0 3.042725 11.808920 5.576661 11 6 0 1.465894 12.211278 4.272133 12 6 0 -0.110285 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366635 7.119359 3.456405 16 6 0 -1.476255 7.894440 5.808790 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980459 4.691924 11.259663 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115450 6.359802 10.059217 22 6 0 0.815433 5.786074 10.908556 23 6 0 2.015122 5.281611 10.386989 24 6 0 2.268598 5.359671 9.011267 25 6 0 1.327912 5.932765 8.170683 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504867 0.054685 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000724 11.864047 6.076396 33 1 0 0.809907 12.608174 3.509858 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211441 8.977884 4.142841 36 1 0 -2.733965 7.070134 8.957617 37 1 0 -1.029330 6.766378 10.479666 38 1 0 0.623684 5.733482 11.974791 39 1 0 3.196907 4.968999 8.608381 40 1 0 1.518702 5.986842 7.104738 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822337 -0.974528 43 1 0 -1.567675 11.481684 0.370864 44 1 0 -0.941767 11.084259 4.839888 45 1 0 -0.250788 10.109815 6.149149 46 1 0 -0.486050 6.498849 3.638392 47 1 0 -2.261366 6.517978 3.635952 48 1 0 -1.366066 7.427756 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792784 0.000000 5 N 5.441703 3.878009 5.595184 2.844826 0.000000 6 N 5.932552 5.178541 6.183398 3.081119 1.348558 7 N 7.627046 5.317500 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683195 13.134186 9.003076 10.162469 10 C 7.212733 5.836307 6.158337 4.061087 2.081102 11 C 6.590337 4.010530 5.247918 3.810311 1.344467 12 C 4.083890 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712528 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920376 18 C 2.540604 6.347049 8.769553 4.067626 5.338467 19 C 8.183045 11.567437 12.235304 7.969156 9.163724 20 C 3.979620 7.630073 9.466300 4.743874 6.049294 21 C 4.695145 8.722174 10.823915 6.068069 7.047821 22 C 6.069151 9.946559 11.619016 6.954015 7.956430 23 C 6.759136 10.210595 11.197445 6.756147 7.997353 24 C 6.292586 9.301218 9.891622 5.598236 7.133012 25 C 4.977817 7.982357 8.955254 4.460302 6.109929 26 C 5.261050 2.372395 3.624049 2.357579 3.009882 27 C 6.418431 3.621596 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674166 32 H 8.000485 6.911408 6.799198 4.784354 3.123217 33 H 6.770906 3.402649 5.061327 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447639 7.245056 10.599162 6.036190 6.844080 37 H 4.418990 8.735072 11.356053 6.572380 7.302777 38 H 6.765740 10.809865 12.668620 7.976308 8.807518 39 H 7.118184 9.739664 9.728021 5.785094 7.457360 40 H 4.922084 7.360942 7.943748 3.609396 5.608182 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146270 2.310780 6.150719 3.359431 2.072050 45 H 3.494611 3.840856 6.765599 2.718808 2.043684 46 H 4.204258 4.648605 5.471178 2.622917 5.177453 47 H 3.462106 4.386235 6.569879 3.940319 5.954645 48 H 4.608889 3.467645 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432129 0.000000 9 N 9.177862 11.268256 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955397 0.000000 11 C 2.201402 1.321580 5.663895 11.337270 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734254 6.925861 3.169077 10.357253 6.777161 16 C 4.712077 6.427649 1.304424 8.888073 5.983161 17 C 6.031007 8.037035 2.305437 7.755986 7.346722 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245460 10.393323 6.482126 1.162500 9.107801 20 C 5.632266 7.869115 2.461145 5.389698 6.856536 21 C 6.549672 8.800973 3.730700 4.829858 7.730477 22 C 7.272742 9.523509 4.875030 3.508366 8.346533 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365119 8.535537 4.248331 3.508818 7.347694 25 C 5.532555 7.729282 2.867772 4.830918 6.648212 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388663 4.473575 5.177134 11.499833 4.768888 28 C 5.472383 5.046935 6.526384 12.812881 5.613630 29 C 6.164077 5.500204 7.201682 13.904156 6.285843 30 C 5.905937 5.406413 6.683359 13.777531 6.192897 31 C 4.901068 4.857244 5.358595 12.559021 5.422565 32 H 2.100242 2.150325 6.358959 9.661419 1.081913 33 H 3.230183 2.148998 6.156227 12.280280 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901053 8.926665 3.349461 7.712913 8.201043 37 H 6.922034 9.126732 4.072057 5.633705 8.127012 38 H 8.106170 10.337668 5.833587 3.491102 9.148704 39 H 6.621114 8.679550 4.888205 3.492273 7.483290 40 H 5.116863 7.208249 2.520878 5.645223 6.209208 41 H 4.180579 4.546514 4.919688 10.691036 4.575846 42 H 7.111249 6.225436 8.275000 14.905523 7.110297 43 H 6.702892 6.075383 7.445077 14.691179 6.961551 44 H 3.259875 3.955162 4.079743 10.964755 4.116326 45 H 2.521520 4.186220 2.760636 9.208587 3.749924 46 H 5.635318 6.960767 2.985407 9.629143 6.663782 47 H 6.634473 7.915125 3.468623 10.540267 7.739109 48 H 6.076571 6.932349 4.175691 11.318297 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207140 4.782705 4.811486 3.912241 4.669200 18 C 6.670126 4.379778 4.263667 3.667412 4.342863 19 C 10.375942 8.958929 8.918264 8.913416 9.256377 20 C 7.387263 5.359609 5.275726 4.929671 5.473851 21 C 8.380380 6.405418 6.522581 6.142142 6.763100 22 C 9.260046 7.483839 7.588116 7.339694 7.878682 23 C 9.258153 7.670879 7.619602 7.537170 7.927584 24 C 8.369483 6.824743 6.587484 6.593315 6.867890 25 C 7.391715 5.626509 5.332381 5.231774 5.558148 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860490 5.904852 34 H 4.399752 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125511 5.740500 5.870766 4.948528 5.668805 37 H 8.625923 6.561965 6.816669 6.309086 7.040211 38 H 10.099609 8.346820 8.550952 8.270921 8.856914 39 H 8.616848 7.279909 6.927668 7.069043 7.210605 40 H 6.838863 5.136541 4.613821 4.607242 4.787285 41 H 4.020809 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229712 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845201 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948963 7.063355 8.907668 7.160205 33 H 5.721093 7.615803 7.214210 11.288835 8.079673 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745234 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132746 5.001088 9.872149 6.121534 45 H 2.554505 3.921221 3.532263 8.118612 4.475735 46 H 2.763839 4.791492 4.182292 8.565363 5.077940 47 H 2.689289 4.480351 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029662 9.069746 9.021349 7.911982 6.702075 27 C 8.692668 9.599124 9.350887 8.127892 7.044132 28 C 10.075422 10.981997 10.709317 9.464470 8.405337 29 C 10.838692 11.844918 11.698454 10.508241 9.367750 30 C 10.322947 11.429220 11.445689 10.350147 9.120510 31 C 8.969665 10.099871 10.177890 9.134801 7.873268 32 H 7.943706 8.392712 8.114943 7.343067 6.834476 33 H 9.099041 10.063886 10.120573 9.215969 8.157984 34 H 5.100223 5.994687 5.839508 4.721677 3.527336 35 H 6.800812 8.069976 8.397360 7.540809 6.166302 36 H 2.928262 4.248905 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243314 9.035114 8.655636 7.380573 6.398144 42 H 11.915961 12.911127 12.735728 11.524927 10.406450 43 H 11.054720 12.213196 12.312600 11.262886 10.000605 44 H 7.088350 8.245439 8.554780 7.776745 6.540912 45 H 5.419368 6.517938 6.812135 6.091215 4.901697 46 H 6.433014 7.420053 7.299390 6.144396 4.914526 47 H 6.774091 7.930520 8.086622 7.124343 5.812846 48 H 7.825883 8.928166 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415526 7.178348 7.192351 33 H 3.149597 3.674746 4.083368 4.072521 3.594072 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053813 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335286 9.139551 10.509370 11.159048 10.518841 38 H 10.049172 10.624130 12.009226 12.842781 12.380976 39 H 8.133352 8.164124 9.446256 10.582468 10.566456 40 H 5.880844 6.106271 7.444989 8.456441 8.301213 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851139 8.754374 8.538559 5.212288 5.205248 37 H 9.142100 8.406930 9.278340 5.630279 6.814947 38 H 11.035543 9.153103 10.906474 7.019325 8.938877 39 H 9.428658 7.389098 9.489453 5.009788 8.078518 40 H 7.113421 6.462156 7.567535 2.739441 5.624334 41 H 3.368912 5.261416 4.239398 3.170840 4.520487 42 H 3.389608 7.958001 4.839485 6.929728 6.060680 43 H 2.135774 7.981627 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406778 6.246589 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707843 2.456568 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763597 4.300032 4.958091 2.472513 0.000000 41 H 8.202375 8.801047 10.081888 7.314879 5.415147 42 H 11.087598 12.242168 13.914300 11.557616 9.474973 43 H 9.723906 11.167445 13.133736 11.531392 9.223019 44 H 6.023360 7.103441 9.054740 8.290150 6.096484 45 H 4.826315 5.526127 7.338603 6.660512 4.587281 46 H 5.802899 6.868024 8.444693 6.372237 4.036922 47 H 5.371066 6.958164 8.858623 7.544345 5.157858 48 H 6.700408 8.105634 9.917238 8.081456 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392858 6.056014 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822850 48 H 3.550729 5.128711 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508483258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000006 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3520 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3101 756. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000652 0.000000307 2 9 0.000000313 0.000001112 0.000000688 3 9 -0.000000411 0.000000430 -0.000000061 4 8 -0.000000118 -0.000000025 -0.000000076 5 7 0.000000722 -0.000000206 0.000000430 6 7 0.000000718 -0.000000569 0.000000261 7 7 0.000000998 -0.000000491 0.000000453 8 7 -0.000000103 -0.000000034 -0.000000043 9 7 -0.000000411 -0.000002118 -0.000001129 10 6 0.000000863 -0.000000772 0.000000291 11 6 0.000000857 -0.000000047 0.000000523 12 6 0.000000512 0.000000186 0.000000364 13 6 0.000000102 0.000000287 0.000000238 14 6 -0.000000143 0.000000633 0.000000139 15 6 -0.000000624 0.000000832 -0.000000062 16 6 -0.000000241 0.000000485 0.000000086 17 6 -0.000000026 0.000000212 0.000000022 18 6 -0.000000193 -0.000000070 -0.000000092 19 6 -0.000000518 -0.000001680 -0.000001097 20 6 -0.000000217 -0.000000510 -0.000000377 21 6 -0.000000079 -0.000000719 -0.000000335 22 6 -0.000000102 -0.000001135 -0.000000575 23 6 -0.000000252 -0.000001385 -0.000000718 24 6 -0.000000466 -0.000001156 -0.000000712 25 6 -0.000000397 -0.000000741 -0.000000572 26 6 -0.000000013 0.000000570 0.000000235 27 6 -0.000000107 0.000000370 -0.000000016 28 6 -0.000000220 0.000000634 0.000000057 29 6 -0.000000050 0.000000956 0.000000377 30 6 0.000000135 0.000001137 0.000000533 31 6 0.000000083 0.000000987 0.000000416 32 1 0.000000976 -0.000001117 0.000000185 33 1 0.000000887 0.000000232 0.000000669 34 1 -0.000000201 -0.000000092 -0.000000166 35 1 -0.000000027 0.000000959 0.000000357 36 1 0.000000005 0.000000208 0.000000041 37 1 0.000000082 -0.000000550 -0.000000169 38 1 -0.000000046 -0.000001256 -0.000000541 39 1 -0.000000611 -0.000001322 -0.000000963 40 1 -0.000000495 -0.000000609 -0.000000589 41 1 -0.000000307 0.000000107 -0.000000143 42 1 -0.000000095 0.000001117 0.000000413 43 1 0.000000241 0.000001425 0.000000751 44 1 0.000000589 0.000000453 0.000000598 45 1 0.000000502 0.000000028 0.000000351 46 1 -0.000000733 0.000000550 -0.000000265 47 1 -0.000000747 0.000001033 -0.000000067 48 1 -0.000000637 0.000001008 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000615 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 0.000000031 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= -3.64D-12 DEPred=-3.00D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.70444916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 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-0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.238591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695878 2 9 0 -1.993768 10.815515 2.800096 3 9 0 2.388004 9.358649 -0.035177 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111589 11.204811 5.090109 6 7 0 2.123544 10.932240 5.938791 7 7 0 2.689377 12.625403 4.551740 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211903 11.969812 10 6 0 3.042735 11.808909 5.576655 11 6 0 1.465903 12.211272 4.272130 12 6 0 -0.110281 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366641 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691934 11.259667 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115464 6.359777 10.059215 22 6 0 0.815420 5.786053 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268611 5.359701 9.011274 25 6 0 1.327924 5.932793 8.170689 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666416 29 6 0 0.337345 10.504868 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000735 11.864033 6.076388 33 1 0 0.809916 12.608170 3.509856 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977891 4.142844 36 1 0 -2.733969 7.070128 8.957614 37 1 0 -1.029355 6.766331 10.479661 38 1 0 0.623661 5.733441 11.974787 39 1 0 3.196930 4.969050 8.608391 40 1 0 1.518723 5.986887 7.104747 41 1 0 1.958572 8.674413 2.424215 42 1 0 0.461073 10.822337 -0.974529 43 1 0 -1.567676 11.481689 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250783 10.109814 6.149149 46 1 0 -0.486057 6.498851 3.638391 47 1 0 -2.261373 6.517982 3.635955 48 1 0 -1.366074 7.427759 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441709 3.878009 5.595186 2.844825 0.000000 6 N 5.932559 5.178541 6.183399 3.081119 1.348558 7 N 7.627052 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342716 12.683193 13.134190 9.003075 10.162461 10 C 7.212740 5.836306 6.158337 4.061085 2.081102 11 C 6.590344 4.010530 5.247917 3.810310 1.344467 12 C 4.083896 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712524 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920382 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722180 10.823924 6.068079 7.047838 22 C 6.069150 9.946564 11.619025 6.954023 7.956442 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292587 9.301210 9.891618 5.598227 7.132990 25 C 4.977818 7.982348 8.955250 4.460292 6.109906 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000492 6.911407 6.799197 4.784351 3.123217 33 H 6.770912 3.402648 5.061325 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735085 11.356068 6.572396 7.302809 38 H 6.765738 10.809873 12.668634 7.976320 8.807539 39 H 7.118186 9.739651 9.728012 5.785079 7.457323 40 H 4.922087 7.360928 7.943736 3.609374 5.608142 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471177 2.622917 5.177452 47 H 3.462098 4.386235 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177852 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755986 7.346729 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245451 10.393313 6.482126 1.162500 9.107791 20 C 5.632265 7.869114 2.461145 5.389698 6.856535 21 C 6.549692 8.800993 3.730702 4.829857 7.730498 22 C 7.272756 9.523525 4.875031 3.508366 8.346549 23 C 7.192203 9.404040 5.085669 2.591194 8.173180 24 C 6.365091 8.535509 4.248330 3.508817 7.347663 25 C 5.532527 7.729255 2.867770 4.830918 6.648183 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472385 5.046933 6.526385 12.812883 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661405 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138146 36 H 6.901061 8.926673 3.349461 7.712916 8.201051 37 H 6.922071 9.126771 4.072061 5.633705 8.127052 38 H 8.106196 10.337695 5.833589 3.491102 9.148733 39 H 6.621069 8.679503 4.888203 3.492273 7.483239 40 H 5.116813 7.208201 2.520875 5.645222 6.209156 41 H 4.180580 4.546511 4.919689 10.691038 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208581 3.749924 46 H 5.635317 6.960763 2.985411 9.629150 6.663779 47 H 6.634472 7.915123 3.468625 10.540271 7.739107 48 H 6.076572 6.932348 4.175694 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918263 8.913416 9.256381 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380397 6.405431 6.522590 6.142145 6.763098 22 C 9.260059 7.483849 7.588122 7.339696 7.878682 23 C 9.258147 7.670875 7.619602 7.537171 7.927588 24 C 8.369459 6.824726 6.587475 6.593314 6.867898 25 C 7.391692 5.626491 5.332372 5.231773 5.558155 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740505 5.870769 4.948528 5.668801 37 H 8.625957 6.561990 6.816684 6.309091 7.040206 38 H 10.099633 8.346836 8.550963 8.270924 8.856912 39 H 8.616809 7.279883 6.927653 7.069040 7.210616 40 H 6.838821 5.136510 4.613802 4.607239 4.787298 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715849 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860718 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760305 32 H 6.769541 7.948970 7.063357 8.907657 7.160203 33 H 5.721094 7.615808 7.214211 11.288828 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939300 37 H 4.825908 2.737477 2.728303 4.581501 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866040 44 H 3.376299 5.132750 5.001089 9.872143 6.121533 45 H 2.554506 3.921227 3.532264 8.118606 4.475734 46 H 2.763839 4.791490 4.182293 8.565369 5.077944 47 H 2.689287 4.480345 4.393031 9.430390 5.579093 48 H 3.434350 5.703660 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029670 9.069754 9.021350 7.911976 6.702068 27 C 8.692677 9.599133 9.350889 8.127887 7.044126 28 C 10.075431 10.982006 10.709319 9.464465 8.405332 29 C 10.838701 11.844926 11.698455 10.508236 9.367745 30 C 10.322955 11.429227 11.445690 10.350141 9.120503 31 C 8.969673 10.099877 10.177890 9.134794 7.873261 32 H 7.943729 8.392729 8.114934 7.343033 6.834444 33 H 9.099057 10.063898 10.120568 9.215947 8.157963 34 H 5.100231 5.994694 5.839509 4.721670 3.527326 35 H 6.800814 8.069978 8.397360 7.540807 6.166300 36 H 2.928258 4.248904 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243324 9.035123 8.655639 7.380568 6.398138 42 H 11.915970 12.911135 12.735730 11.524923 10.406444 43 H 11.054727 12.213201 12.312599 11.262880 10.000599 44 H 7.088361 8.245446 8.554775 7.776729 6.540896 45 H 5.419382 6.517947 6.812131 6.091196 4.901678 46 H 6.433013 7.420055 7.299396 6.144406 4.914537 47 H 6.774084 7.930516 8.086625 7.124354 5.812857 48 H 7.825883 8.928167 8.927566 7.816006 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305981 9.593718 10.024598 9.210832 37 H 8.335301 9.139567 10.509386 11.159062 10.518855 38 H 10.049183 10.624143 12.009239 12.842793 12.380986 39 H 8.133339 8.164112 9.446245 10.582457 10.566444 40 H 5.880828 6.106256 7.444976 8.456428 8.301200 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651389 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829670 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754383 8.538566 5.212290 5.205248 37 H 9.142114 8.406972 9.278372 5.630293 6.814952 38 H 11.035554 9.153135 10.906495 7.019335 8.938880 39 H 9.428646 7.389041 9.489418 5.009774 8.078514 40 H 7.113407 6.462101 7.567499 2.739419 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958000 4.839484 6.929729 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599780 3.785860 2.555353 3.025011 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305348 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763604 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801063 10.081901 7.314867 5.415131 42 H 11.087599 12.242183 13.914312 11.557605 9.474962 43 H 9.723906 11.167458 13.133746 11.531381 9.223007 44 H 6.023365 7.103465 9.054754 8.290125 6.096456 45 H 4.826322 5.526155 7.338620 6.660484 4.587248 46 H 5.802897 6.868020 8.444692 6.372252 4.036939 47 H 5.371059 6.958150 8.858614 7.544361 5.157878 48 H 6.700404 8.105631 9.917238 8.081466 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490488 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509165148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000110 0.000000700 0.000000232 2 9 0.000000327 0.000001107 0.000000647 3 9 -0.000000373 0.000000438 -0.000000089 4 8 -0.000000148 -0.000000025 -0.000000131 5 7 0.000000692 -0.000000127 0.000000375 6 7 0.000000661 -0.000000548 0.000000141 7 7 0.000001075 -0.000000419 0.000000511 8 7 -0.000000370 0.000000142 -0.000000213 9 7 -0.000000503 -0.000002057 -0.000001210 10 6 0.000000927 -0.000000773 0.000000315 11 6 0.000000854 -0.000000168 0.000000583 12 6 0.000000440 0.000000184 0.000000464 13 6 -0.000000028 0.000000393 0.000000104 14 6 -0.000000217 0.000000700 0.000000170 15 6 -0.000000553 0.000000794 -0.000000061 16 6 0.000000182 0.000000321 0.000000128 17 6 -0.000000074 0.000000208 0.000000125 18 6 -0.000000135 -0.000000091 -0.000000213 19 6 -0.000000199 -0.000001896 -0.000000808 20 6 -0.000000203 -0.000000556 -0.000000261 21 6 -0.000000109 -0.000000651 -0.000000370 22 6 -0.000000175 -0.000001090 -0.000000522 23 6 -0.000000411 -0.000001290 -0.000000820 24 6 -0.000000450 -0.000001166 -0.000000882 25 6 -0.000000407 -0.000000783 -0.000000611 26 6 -0.000000011 0.000000553 0.000000294 27 6 -0.000000202 0.000000406 0.000000066 28 6 -0.000000176 0.000000552 0.000000167 29 6 -0.000000114 0.000000998 0.000000342 30 6 0.000000121 0.000001142 0.000000515 31 6 0.000000187 0.000000916 0.000000544 32 1 0.000000976 -0.000001081 0.000000192 33 1 0.000000865 0.000000218 0.000000653 34 1 -0.000000127 -0.000000168 -0.000000164 35 1 -0.000000050 0.000000879 0.000000366 36 1 0.000000024 0.000000199 0.000000103 37 1 0.000000097 -0.000000504 -0.000000168 38 1 -0.000000014 -0.000001238 -0.000000503 39 1 -0.000000605 -0.000001371 -0.000000955 40 1 -0.000000529 -0.000000614 -0.000000589 41 1 -0.000000275 0.000000099 -0.000000170 42 1 -0.000000092 0.000001122 0.000000392 43 1 0.000000233 0.000001428 0.000000746 44 1 0.000000655 0.000000472 0.000000573 45 1 0.000000517 0.000000035 0.000000344 46 1 -0.000000778 0.000000549 -0.000000281 47 1 -0.000000758 0.000001035 -0.000000070 48 1 -0.000000636 0.000001024 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000617 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 0.000000041 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= -5.00D-12 DEPred=-5.24D-12 R= 9.55D-01 Trust test= 9.55D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.12831253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 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 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.054316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993771 10.815508 2.800090 3 9 0 2.388016 9.358658 -0.035169 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111580 11.204816 5.090110 6 7 0 2.123533 10.932249 5.938795 7 7 0 2.689362 12.625417 4.551749 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765741 4.211887 11.969806 10 6 0 3.042721 11.808923 5.576664 11 6 0 1.465891 12.211280 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366633 7.119358 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691921 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115444 6.359812 10.059218 22 6 0 0.815438 5.786084 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268593 5.359658 9.011264 25 6 0 1.327907 5.932754 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000719 11.864051 6.076400 33 1 0 0.809904 12.608176 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070135 8.957618 37 1 0 -1.029319 6.766398 10.479668 38 1 0 0.623694 5.733500 11.974793 39 1 0 3.196898 4.968977 8.608377 40 1 0 1.518692 5.986823 7.104734 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250791 10.109815 6.149148 46 1 0 -0.486048 6.498849 3.638393 47 1 0 -2.261364 6.517976 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441701 3.878010 5.595184 2.844825 0.000000 6 N 5.932549 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342716 12.683197 13.134184 9.003076 10.162471 10 C 7.212730 5.836308 6.158336 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969155 9.163726 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722172 10.823911 6.068065 7.047814 22 C 6.069151 9.946557 11.619012 6.954012 7.956424 23 C 6.759136 10.210596 11.197443 6.756147 7.997354 24 C 6.292585 9.301222 9.891623 5.598239 7.133021 25 C 4.977816 7.982360 8.955256 4.460306 6.109938 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000483 6.911409 6.799198 4.784353 3.123217 33 H 6.770905 3.402650 5.061327 4.301730 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599161 6.036189 6.844078 37 H 4.418991 8.735066 11.356047 6.572373 7.302762 38 H 6.765741 10.809862 12.668615 7.976303 8.807507 39 H 7.118183 9.739670 9.728025 5.785100 7.457374 40 H 4.922083 7.360948 7.943753 3.609405 5.608199 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146269 2.310780 6.150718 3.359431 2.072049 45 H 3.494609 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177454 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268258 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037033 2.305437 7.755985 7.346719 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245462 10.393324 6.482126 1.162500 9.107802 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549663 8.800963 3.730699 4.829858 7.730466 22 C 7.272734 9.523501 4.875029 3.508366 8.346524 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365129 8.535547 4.248332 3.508818 7.347705 25 C 5.532566 7.729292 2.867773 4.830918 6.648223 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192898 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358959 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901049 8.926662 3.349461 7.712913 8.201039 37 H 6.922017 9.126715 4.072055 5.633706 8.126993 38 H 8.106157 10.337654 5.833586 3.491102 9.148689 39 H 6.621132 8.679567 4.888206 3.492273 7.483309 40 H 5.116882 7.208268 2.520880 5.645223 6.209228 41 H 4.180578 4.546514 4.919687 10.691035 4.575845 42 H 7.111249 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445078 14.691179 6.961552 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960768 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739108 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782704 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375944 8.958931 8.918264 8.913416 9.256375 20 C 7.387263 5.359609 5.275726 4.929671 5.473851 21 C 8.380372 6.405413 6.522577 6.142141 6.763101 22 C 9.260040 7.483835 7.588113 7.339693 7.878682 23 C 9.258154 7.670881 7.619602 7.537169 7.927583 24 C 8.369492 6.824750 6.587487 6.593315 6.867887 25 C 7.391724 5.626516 5.332385 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625908 6.561954 6.816662 6.309084 7.040213 38 H 10.099598 8.346813 8.550947 8.270920 8.856915 39 H 8.616863 7.279920 6.927674 7.069044 7.210601 40 H 6.838880 5.136554 4.613829 4.607244 4.787279 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769540 7.948960 7.063353 8.907670 7.160203 33 H 5.721093 7.615801 7.214210 11.288837 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581503 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033662 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614417 9.866040 44 H 3.376300 5.132745 5.001089 9.872152 6.121536 45 H 2.554505 3.921219 3.532263 8.118615 4.475737 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029658 9.069743 9.021349 7.911985 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044135 28 C 10.075418 10.981993 10.709316 9.464472 8.405340 29 C 10.838689 11.844915 11.698453 10.508243 9.367753 30 C 10.322944 11.429218 11.445689 10.350150 9.120513 31 C 8.969662 10.099869 10.177890 9.134804 7.873272 32 H 7.943695 8.392702 8.114943 7.343079 6.834488 33 H 9.099034 10.063881 10.120574 9.215977 8.157992 34 H 5.100219 5.994684 5.839508 4.721680 3.527340 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380575 6.398146 42 H 11.915958 12.911124 12.735727 11.524929 10.406452 43 H 11.054717 12.213193 12.312600 11.262889 10.000608 44 H 7.088346 8.245436 8.554782 7.776752 6.540920 45 H 5.419362 6.517935 6.812138 6.091223 4.901706 46 H 6.433014 7.420053 7.299387 6.144391 4.914522 47 H 6.774095 7.930523 8.086621 7.124339 5.812842 48 H 7.825884 8.928165 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294784 8.305979 9.593717 10.024598 9.210831 37 H 8.335279 9.139544 10.509364 11.159041 10.518836 38 H 10.049167 10.624125 12.009221 12.842776 12.380972 39 H 8.133357 8.164129 9.446260 10.582472 10.566461 40 H 5.880850 6.106277 7.444994 8.456446 8.301219 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662817 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754370 8.538558 5.212287 5.205248 37 H 9.142094 8.406909 9.278327 5.630273 6.814944 38 H 11.035539 9.153087 10.906464 7.019321 8.938876 39 H 9.428663 7.389119 9.489466 5.009793 8.078519 40 H 7.113427 6.462178 7.567550 2.739450 5.624336 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512084 48 H 3.062222 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081883 7.314884 5.415153 42 H 11.087599 12.242162 13.914296 11.557620 9.474978 43 H 9.723906 11.167439 13.133732 11.531397 9.223024 44 H 6.023360 7.103431 9.054734 8.290161 6.096496 45 H 4.826313 5.526115 7.338597 6.660524 4.587296 46 H 5.802900 6.868026 8.444694 6.372231 4.036914 47 H 5.371068 6.958170 8.858626 7.544338 5.157849 48 H 6.700409 8.105635 9.917239 8.081452 5.697074 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508161205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000017 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3541 3398. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2404 71. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000102 0.000000637 0.000000322 2 9 0.000000360 0.000001094 0.000000684 3 9 -0.000000399 0.000000425 -0.000000069 4 8 -0.000000141 -0.000000033 -0.000000054 5 7 0.000000691 -0.000000203 0.000000452 6 7 0.000000723 -0.000000583 0.000000314 7 7 0.000000954 -0.000000549 0.000000449 8 7 -0.000000023 -0.000000070 -0.000000030 9 7 -0.000000405 -0.000002130 -0.000001124 10 6 0.000000886 -0.000000715 0.000000247 11 6 0.000000871 0.000000000 0.000000490 12 6 0.000000545 0.000000198 0.000000310 13 6 0.000000121 0.000000226 0.000000253 14 6 -0.000000107 0.000000620 0.000000146 15 6 -0.000000671 0.000000853 -0.000000062 16 6 -0.000000451 0.000000530 0.000000040 17 6 -0.000000032 0.000000231 -0.000000020 18 6 -0.000000164 -0.000000086 -0.000000039 19 6 -0.000000516 -0.000001664 -0.000001091 20 6 -0.000000201 -0.000000486 -0.000000433 21 6 -0.000000054 -0.000000749 -0.000000341 22 6 -0.000000142 -0.000001104 -0.000000561 23 6 -0.000000249 -0.000001392 -0.000000734 24 6 -0.000000478 -0.000001153 -0.000000729 25 6 -0.000000417 -0.000000714 -0.000000551 26 6 0.000000006 0.000000582 0.000000147 27 6 -0.000000145 0.000000376 0.000000016 28 6 -0.000000234 0.000000642 0.000000045 29 6 -0.000000014 0.000000951 0.000000364 30 6 0.000000110 0.000001132 0.000000600 31 6 0.000000049 0.000000971 0.000000423 32 1 0.000000968 -0.000001129 0.000000192 33 1 0.000000916 0.000000228 0.000000709 34 1 -0.000000192 -0.000000076 -0.000000178 35 1 0.000000008 0.000000985 0.000000361 36 1 -0.000000031 0.000000209 0.000000055 37 1 0.000000083 -0.000000558 -0.000000155 38 1 -0.000000040 -0.000001255 -0.000000544 39 1 -0.000000614 -0.000001328 -0.000000960 40 1 -0.000000479 -0.000000633 -0.000000578 41 1 -0.000000327 0.000000116 -0.000000133 42 1 -0.000000092 0.000001122 0.000000399 43 1 0.000000236 0.000001431 0.000000740 44 1 0.000000580 0.000000443 0.000000630 45 1 0.000000493 0.000000043 0.000000351 46 1 -0.000000715 0.000000550 -0.000000262 47 1 -0.000000733 0.000001025 -0.000000075 48 1 -0.000000636 0.000000994 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000034 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= 7.28D-12 DEPred=-1.05D-11 R=-6.90D-01 Trust test=-6.90D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.78745908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.413429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551743 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042731 11.808912 5.576658 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359788 10.059215 22 6 0 0.815425 5.786063 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359689 9.011271 25 6 0 1.327919 5.932781 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864036 6.076392 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029344 6.766351 10.479663 38 1 0 0.623671 5.733460 11.974789 39 1 0 3.196921 4.969029 8.608387 40 1 0 1.518714 5.986867 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822338 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261370 6.517980 3.635953 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823920 6.068074 7.047829 22 C 6.069150 9.946561 11.619021 6.954019 7.956435 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292587 9.301213 9.891621 5.598231 7.132998 25 C 4.977818 7.982352 8.955253 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735078 11.356062 6.572389 7.302794 38 H 6.765739 10.809869 12.668628 7.976315 8.807528 39 H 7.118185 9.739656 9.728017 5.785085 7.457337 40 H 4.922086 7.360934 7.943742 3.609383 5.608158 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177854 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245452 10.393314 6.482126 1.162500 9.107792 20 C 5.632264 7.869113 2.461145 5.389698 6.856534 21 C 6.549682 8.800983 3.730701 4.829858 7.730487 22 C 7.272748 9.523516 4.875030 3.508366 8.346540 23 C 7.192204 9.404041 5.085669 2.591194 8.173180 24 C 6.365101 8.535519 4.248331 3.508817 7.347674 25 C 5.532537 7.729265 2.867771 4.830918 6.648193 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138147 36 H 6.901058 8.926670 3.349461 7.712915 8.201048 37 H 6.922054 9.126753 4.072059 5.633705 8.127033 38 H 8.106182 10.337681 5.833588 3.491102 9.148718 39 H 6.621086 8.679521 4.888204 3.492273 7.483258 40 H 5.116833 7.208221 2.520876 5.645223 6.209177 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629148 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669198 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380388 6.405425 6.522585 6.142143 6.763099 22 C 9.260052 7.483844 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369468 6.824733 6.587479 6.593315 6.867895 25 C 7.391700 5.626498 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625941 6.561978 6.816677 6.309088 7.040208 38 H 10.099621 8.346828 8.550957 8.270923 8.856914 39 H 8.616824 7.279893 6.927659 7.069042 7.210612 40 H 6.838838 5.136523 4.613810 4.607241 4.787293 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063355 8.907658 7.160202 33 H 5.721093 7.615806 7.214210 11.288829 8.079672 34 H 2.422265 4.169645 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911978 6.702071 27 C 8.692674 9.599129 9.350888 8.127890 7.044129 28 C 10.075427 10.982002 10.709318 9.464468 8.405335 29 C 10.838697 11.844922 11.698455 10.508238 9.367748 30 C 10.322951 11.429224 11.445689 10.350143 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873264 32 H 7.943717 8.392719 8.114935 7.343045 6.834455 33 H 9.099049 10.063892 10.120569 9.215955 8.157971 34 H 5.100227 5.994691 5.839508 4.721673 3.527330 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380571 6.398141 42 H 11.915966 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088356 8.245442 8.554776 7.776735 6.540902 45 H 5.419375 6.517942 6.812132 6.091203 4.901685 46 H 6.433014 7.420055 7.299394 6.144403 4.914533 47 H 6.774088 7.930518 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335294 9.139560 10.509379 11.159056 10.518849 38 H 10.049178 10.624137 12.009233 12.842788 12.380981 39 H 8.133345 8.164118 9.446250 10.582462 10.566449 40 H 5.880835 6.106263 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851140 8.754380 8.538563 5.212289 5.205248 37 H 9.142107 8.406952 9.278357 5.630287 6.814949 38 H 11.035549 9.153119 10.906484 7.019331 8.938879 39 H 9.428651 7.389062 9.489432 5.009780 8.078516 40 H 7.113413 6.462123 7.567514 2.739429 5.624332 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406775 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801056 10.081896 7.314873 5.415138 42 H 11.087599 12.242176 13.914307 11.557610 9.474967 43 H 9.723906 11.167452 13.133741 11.531386 9.223012 44 H 6.023364 7.103454 9.054747 8.290135 6.096468 45 H 4.826319 5.526142 7.338612 6.660495 4.587262 46 H 5.802898 6.868022 8.444694 6.372247 4.036932 47 H 5.371061 6.958156 8.858618 7.544355 5.157870 48 H 6.700405 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509191074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2070 1015. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 0.000000709 0.000000195 2 9 0.000000282 0.000001128 0.000000669 3 9 -0.000000357 0.000000430 -0.000000102 4 8 -0.000000144 -0.000000015 -0.000000138 5 7 0.000000651 -0.000000043 0.000000303 6 7 0.000000720 -0.000000582 0.000000219 7 7 0.000001011 -0.000000439 0.000000484 8 7 -0.000000337 0.000000134 -0.000000180 9 7 -0.000000436 -0.000002104 -0.000001147 10 6 0.000000946 -0.000000764 0.000000315 11 6 0.000000868 -0.000000156 0.000000564 12 6 0.000000415 0.000000144 0.000000439 13 6 -0.000000049 0.000000443 0.000000038 14 6 -0.000000209 0.000000668 0.000000181 15 6 -0.000000562 0.000000807 -0.000000066 16 6 0.000000054 0.000000359 0.000000109 17 6 -0.000000070 0.000000218 0.000000108 18 6 -0.000000060 -0.000000123 -0.000000197 19 6 -0.000000410 -0.000001756 -0.000001004 20 6 -0.000000219 -0.000000535 -0.000000327 21 6 -0.000000052 -0.000000697 -0.000000292 22 6 -0.000000077 -0.000001129 -0.000000546 23 6 -0.000000385 -0.000001311 -0.000000771 24 6 -0.000000464 -0.000001175 -0.000000773 25 6 -0.000000362 -0.000000799 -0.000000577 26 6 0.000000018 0.000000547 0.000000256 27 6 -0.000000287 0.000000437 0.000000115 28 6 -0.000000208 0.000000568 0.000000173 29 6 -0.000000085 0.000000981 0.000000332 30 6 0.000000093 0.000001154 0.000000532 31 6 0.000000318 0.000000841 0.000000546 32 1 0.000000973 -0.000001089 0.000000195 33 1 0.000000894 0.000000206 0.000000690 34 1 -0.000000130 -0.000000180 -0.000000132 35 1 -0.000000027 0.000000874 0.000000378 36 1 -0.000000013 0.000000192 0.000000133 37 1 0.000000065 -0.000000507 -0.000000166 38 1 -0.000000027 -0.000001238 -0.000000555 39 1 -0.000000629 -0.000001345 -0.000000958 40 1 -0.000000521 -0.000000608 -0.000000600 41 1 -0.000000275 0.000000100 -0.000000175 42 1 -0.000000095 0.000001125 0.000000392 43 1 0.000000228 0.000001436 0.000000736 44 1 0.000000678 0.000000462 0.000000604 45 1 0.000000518 0.000000039 0.000000350 46 1 -0.000000784 0.000000551 -0.000000284 47 1 -0.000000750 0.000001032 -0.000000074 48 1 -0.000000638 0.000001009 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000029 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -5.46D-12 DEPred=-5.41D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.27647177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 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0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.607065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993771 10.815509 2.800091 3 9 0 2.388014 9.358657 -0.035171 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111581 11.204815 5.090110 6 7 0 2.123535 10.932248 5.938794 7 7 0 2.689363 12.625416 4.551747 8 7 0 -0.489882 7.380822 6.490543 9 7 0 3.765741 4.211889 11.969807 10 6 0 3.042723 11.808922 5.576661 11 6 0 1.465892 12.211280 4.272134 12 6 0 -0.110286 10.434041 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366633 7.119358 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980458 4.691922 11.259663 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115447 6.359807 10.059218 22 6 0 0.815436 5.786080 10.908557 23 6 0 2.015122 5.281610 10.386988 24 6 0 2.268595 5.359664 9.011266 25 6 0 1.327910 5.932759 8.170682 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288724 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000722 11.864050 6.076397 33 1 0 0.809905 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211441 8.977883 4.142841 36 1 0 -2.733964 7.070135 8.957617 37 1 0 -1.029324 6.766389 10.479667 38 1 0 0.623689 5.733492 11.974792 39 1 0 3.196902 4.968986 8.608379 40 1 0 1.518696 5.986831 7.104736 41 1 0 1.958578 8.674420 2.424220 42 1 0 0.461080 10.822337 -0.974528 43 1 0 -1.567675 11.481683 0.370863 44 1 0 -0.941768 11.084259 4.839887 45 1 0 -0.250789 10.109815 6.149149 46 1 0 -0.486049 6.498849 3.638393 47 1 0 -2.261364 6.517976 3.635951 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792784 0.000000 5 N 5.441702 3.878009 5.595184 2.844826 0.000000 6 N 5.932551 5.178541 6.183396 3.081119 1.348558 7 N 7.627044 5.317500 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134186 9.003076 10.162471 10 C 7.212732 5.836307 6.158336 4.061088 2.081102 11 C 6.590336 4.010530 5.247918 3.810312 1.344467 12 C 4.083889 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712529 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920375 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235304 7.969156 9.163725 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722172 10.823913 6.068067 7.047817 22 C 6.069151 9.946558 11.619014 6.954013 7.956427 23 C 6.759136 10.210596 11.197444 6.756147 7.997354 24 C 6.292585 9.301220 9.891624 5.598238 7.133018 25 C 4.977816 7.982359 8.955256 4.460304 6.109935 26 C 5.261050 2.372395 3.624049 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614952 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684738 3.674166 32 H 8.000485 6.911408 6.799197 4.784354 3.123217 33 H 6.770905 3.402649 5.061327 4.301731 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036190 6.844079 37 H 4.418991 8.735068 11.356050 6.572376 7.302769 38 H 6.765740 10.809863 12.668618 7.976306 8.807512 39 H 7.118184 9.739667 9.728025 5.785098 7.457368 40 H 4.922084 7.360946 7.943752 3.609402 5.608192 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433816 44 H 4.146268 2.310780 6.150719 3.359431 2.072049 45 H 3.494610 3.840856 6.765599 2.718808 2.043684 46 H 4.204258 4.648605 5.471179 2.622918 5.177454 47 H 3.462107 4.386234 6.569879 3.940319 5.954645 48 H 4.608889 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177864 11.268258 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955400 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357252 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031006 8.037034 2.305437 7.755985 7.346721 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245462 10.393325 6.482126 1.162500 9.107803 20 C 5.632266 7.869116 2.461145 5.389698 6.856537 21 C 6.549668 8.800968 3.730699 4.829857 7.730472 22 C 7.272738 9.523506 4.875029 3.508366 8.346529 23 C 7.192211 9.404049 5.085669 2.591194 8.173189 24 C 6.365126 8.535544 4.248332 3.508817 7.347701 25 C 5.532562 7.729289 2.867773 4.830918 6.648219 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500204 7.201682 13.904156 6.285842 30 C 5.905936 5.406413 6.683359 13.777531 6.192896 31 C 4.901068 4.857244 5.358595 12.559021 5.422565 32 H 2.100242 2.150325 6.358960 9.661422 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040980 1.904534 8.155327 4.397425 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901052 8.926664 3.349461 7.712913 8.201042 37 H 6.922025 9.126723 4.072056 5.633705 8.127003 38 H 8.106163 10.337661 5.833587 3.491101 9.148697 39 H 6.621125 8.679561 4.888206 3.492273 7.483302 40 H 5.116874 7.208261 2.520879 5.645223 6.209220 41 H 4.180578 4.546514 4.919688 10.691036 4.575845 42 H 7.111249 6.225436 8.275000 14.905523 7.110296 43 H 6.702892 6.075383 7.445077 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521520 4.186220 2.760637 9.208589 3.749924 46 H 5.635318 6.960767 2.985406 9.629141 6.663782 47 H 6.634473 7.915125 3.468623 10.540265 7.739109 48 H 6.076571 6.932350 4.175691 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782704 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375944 8.958930 8.918264 8.913416 9.256376 20 C 7.387263 5.359609 5.275726 4.929671 5.473851 21 C 8.380376 6.405415 6.522579 6.142141 6.763100 22 C 9.260043 7.483837 7.588114 7.339693 7.878682 23 C 9.258155 7.670880 7.619603 7.537170 7.927583 24 C 8.369489 6.824747 6.587486 6.593315 6.867888 25 C 7.391721 5.626513 5.332384 5.231775 5.558146 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860490 5.904853 34 H 4.399752 2.662406 1.921862 2.469287 3.061162 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125510 5.740499 5.870766 4.948528 5.668805 37 H 8.625915 6.561958 6.816665 6.309084 7.040212 38 H 10.099603 8.346816 8.550949 8.270920 8.856915 39 H 8.616857 7.279915 6.927672 7.069044 7.210603 40 H 6.838873 5.136549 4.613825 4.607243 4.787282 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073767 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229712 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845201 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948962 7.063355 8.907671 7.160205 33 H 5.721093 7.615802 7.214210 11.288836 8.079673 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264160 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132745 5.001088 9.872150 6.121535 45 H 2.554505 3.921220 3.532263 8.118613 4.475736 46 H 2.763839 4.791493 4.182291 8.565361 5.077940 47 H 2.689289 4.480352 4.393033 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069745 9.021350 7.911984 6.702078 27 C 8.692666 9.599122 9.350887 8.127894 7.044134 28 C 10.075420 10.981995 10.709317 9.464471 8.405339 29 C 10.838691 11.844917 11.698454 10.508242 9.367752 30 C 10.322945 11.429219 11.445689 10.350149 9.120511 31 C 8.969664 10.099870 10.177890 9.134803 7.873270 32 H 7.943701 8.392708 8.114945 7.343076 6.834484 33 H 9.099037 10.063884 10.120574 9.215974 8.157989 34 H 5.100221 5.994685 5.839508 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287172 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243312 9.035112 8.655636 7.380575 6.398146 42 H 11.915960 12.911126 12.735728 11.524929 10.406451 43 H 11.054718 12.213194 12.312600 11.262888 10.000607 44 H 7.088347 8.245436 8.554780 7.776749 6.540916 45 H 5.419364 6.517936 6.812136 6.091219 4.901702 46 H 6.433014 7.420053 7.299388 6.144393 4.914524 47 H 6.774093 7.930521 8.086621 7.124341 5.812844 48 H 7.825884 8.928165 8.927560 7.815996 6.534530 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415525 7.178348 7.192350 33 H 3.149598 3.674746 4.083369 4.072522 3.594072 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335282 9.139548 10.509367 11.159044 10.518838 38 H 10.049169 10.624128 12.009223 12.842779 12.380973 39 H 8.133355 8.164127 9.446259 10.582471 10.566459 40 H 5.880848 6.106275 7.444993 8.456444 8.301217 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732267 5.437751 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851139 8.754373 8.538558 5.212287 5.205248 37 H 9.142096 8.406920 9.278333 5.630276 6.814945 38 H 11.035541 9.153096 10.906468 7.019323 8.938876 39 H 9.428661 7.389111 9.489461 5.009791 8.078519 40 H 7.113425 6.462169 7.567544 2.739447 5.624335 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958000 4.839486 6.929728 6.060680 43 H 2.135774 7.981626 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406778 6.246590 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870174 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472513 0.000000 41 H 8.202376 8.801044 10.081886 7.314883 5.415151 42 H 11.087598 12.242165 13.914298 11.557619 9.474977 43 H 9.723906 11.167441 13.133734 11.531396 9.223022 44 H 6.023360 7.103435 9.054736 8.290156 6.096491 45 H 4.826314 5.526120 7.338599 6.660518 4.587289 46 H 5.802900 6.868025 8.444694 6.372234 4.036918 47 H 5.371067 6.958167 8.858624 7.544341 5.157853 48 H 6.700409 8.105634 9.917238 8.081454 5.697076 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490490 6.392859 6.056014 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508364064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3470 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3135 1526. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000043 0.000000633 0.000000351 2 9 0.000000322 0.000001109 0.000000695 3 9 -0.000000424 0.000000432 -0.000000045 4 8 -0.000000103 -0.000000039 -0.000000085 5 7 0.000000704 -0.000000226 0.000000464 6 7 0.000000727 -0.000000564 0.000000271 7 7 0.000001001 -0.000000502 0.000000454 8 7 -0.000000010 -0.000000080 0.000000007 9 7 -0.000000445 -0.000002100 -0.000001160 10 6 0.000000847 -0.000000764 0.000000269 11 6 0.000000879 -0.000000028 0.000000507 12 6 0.000000528 0.000000208 0.000000339 13 6 0.000000125 0.000000263 0.000000291 14 6 -0.000000125 0.000000618 0.000000108 15 6 -0.000000641 0.000000834 -0.000000060 16 6 -0.000000364 0.000000512 0.000000066 17 6 0.000000000 0.000000212 -0.000000003 18 6 -0.000000247 -0.000000059 -0.000000067 19 6 -0.000000344 -0.000001779 -0.000000939 20 6 -0.000000213 -0.000000497 -0.000000399 21 6 -0.000000088 -0.000000716 -0.000000383 22 6 -0.000000227 -0.000001077 -0.000000533 23 6 -0.000000292 -0.000001360 -0.000000772 24 6 -0.000000453 -0.000001145 -0.000000835 25 6 -0.000000443 -0.000000711 -0.000000567 26 6 -0.000000015 0.000000560 0.000000240 27 6 -0.000000059 0.000000350 -0.000000047 28 6 -0.000000231 0.000000648 0.000000022 29 6 -0.000000038 0.000000945 0.000000397 30 6 0.000000152 0.000001130 0.000000530 31 6 0.000000007 0.000001030 0.000000380 32 1 0.000000976 -0.000001119 0.000000189 33 1 0.000000885 0.000000238 0.000000671 34 1 -0.000000204 -0.000000088 -0.000000167 35 1 -0.000000028 0.000000984 0.000000354 36 1 0.000000005 0.000000217 0.000000015 37 1 0.000000096 -0.000000567 -0.000000164 38 1 -0.000000037 -0.000001269 -0.000000516 39 1 -0.000000589 -0.000001329 -0.000000955 40 1 -0.000000482 -0.000000616 -0.000000575 41 1 -0.000000314 0.000000105 -0.000000130 42 1 -0.000000096 0.000001117 0.000000418 43 1 0.000000243 0.000001423 0.000000756 44 1 0.000000576 0.000000456 0.000000604 45 1 0.000000493 0.000000021 0.000000358 46 1 -0.000000720 0.000000549 -0.000000259 47 1 -0.000000745 0.000001032 -0.000000066 48 1 -0.000000637 0.000001011 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000039 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 2.46D-11 DEPred=-3.61D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.67704929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.609416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695878 2 9 0 -1.993768 10.815515 2.800096 3 9 0 2.388004 9.358649 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090109 6 7 0 2.123544 10.932240 5.938791 7 7 0 2.689377 12.625402 4.551740 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211904 11.969813 10 6 0 3.042735 11.808909 5.576655 11 6 0 1.465903 12.211272 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691934 11.259668 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115464 6.359776 10.059214 22 6 0 0.815419 5.786052 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268612 5.359703 9.011274 25 6 0 1.327924 5.932794 8.170689 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666416 29 6 0 0.337345 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000735 11.864032 6.076388 33 1 0 0.809916 12.608170 3.509856 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977891 4.142844 36 1 0 -2.733970 7.070128 8.957614 37 1 0 -1.029356 6.766329 10.479661 38 1 0 0.623660 5.733439 11.974786 39 1 0 3.196931 4.969053 8.608392 40 1 0 1.518724 5.986889 7.104747 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461073 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250782 10.109814 6.149149 46 1 0 -0.486057 6.498852 3.638390 47 1 0 -2.261373 6.517983 3.635955 48 1 0 -1.366075 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844825 0.000000 6 N 5.932559 5.178541 6.183400 3.081119 1.348558 7 N 7.627053 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342717 12.683193 13.134190 9.003075 10.162460 10 C 7.212740 5.836306 6.158337 4.061085 2.081102 11 C 6.590344 4.010530 5.247917 3.810310 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972456 5.920382 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163716 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722181 10.823924 6.068079 7.047839 22 C 6.069150 9.946564 11.619025 6.954023 7.956442 23 C 6.759137 10.210594 11.197448 6.756147 7.997347 24 C 6.292587 9.301210 9.891618 5.598227 7.132988 25 C 4.977818 7.982348 8.955250 4.460291 6.109904 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000493 6.911407 6.799198 4.784351 3.123217 33 H 6.770913 3.402649 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735085 11.356069 6.572397 7.302811 38 H 6.765738 10.809874 12.668634 7.976320 8.807540 39 H 7.118186 9.739650 9.728011 5.785078 7.457321 40 H 4.922088 7.360928 7.943736 3.609373 5.608139 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462098 4.386235 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177851 11.268244 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955385 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369579 10.035224 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755987 7.346729 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245450 10.393312 6.482126 1.162500 9.107790 20 C 5.632264 7.869114 2.461145 5.389699 6.856535 21 C 6.549692 8.800993 3.730702 4.829858 7.730498 22 C 7.272757 9.523525 4.875031 3.508366 8.346550 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365090 8.535507 4.248330 3.508818 7.347662 25 C 5.532525 7.729253 2.867770 4.830918 6.648181 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472385 5.046933 6.526385 12.812883 5.613630 29 C 6.164079 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661404 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255717 5.040974 1.904535 8.155327 4.397419 35 H 5.083011 6.122871 3.320554 10.940878 6.138146 36 H 6.901061 8.926674 3.349461 7.712916 8.201052 37 H 6.922073 9.126772 4.072061 5.633705 8.127054 38 H 8.106196 10.337696 5.833590 3.491102 9.148734 39 H 6.621067 8.679500 4.888203 3.492273 7.483237 40 H 5.116811 7.208199 2.520874 5.645222 6.209153 41 H 4.180580 4.546511 4.919689 10.691038 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075383 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635317 6.960763 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918262 8.913417 9.256382 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380398 6.405431 6.522590 6.142145 6.763098 22 C 9.260060 7.483849 7.588123 7.339696 7.878682 23 C 9.258147 7.670875 7.619601 7.537171 7.927589 24 C 8.369458 6.824725 6.587475 6.593314 6.867898 25 C 7.391690 5.626490 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740505 5.870769 4.948528 5.668801 37 H 8.625959 6.561991 6.816685 6.309091 7.040206 38 H 10.099634 8.346837 8.550963 8.270924 8.856912 39 H 8.616807 7.279881 6.927652 7.069040 7.210616 40 H 6.838819 5.136509 4.613801 4.607239 4.787298 41 H 4.020807 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538313 30 C 5.869250 8.214852 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769541 7.948970 7.063357 8.907656 7.160203 33 H 5.721094 7.615808 7.214211 11.288827 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939300 37 H 4.825908 2.737477 2.728303 4.581502 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866040 44 H 3.376299 5.132750 5.001089 9.872143 6.121533 45 H 2.554506 3.921227 3.532264 8.118605 4.475734 46 H 2.763839 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029670 9.069754 9.021350 7.911975 6.702067 27 C 8.692678 9.599133 9.350889 8.127887 7.044125 28 C 10.075431 10.982006 10.709319 9.464465 8.405332 29 C 10.838701 11.844926 11.698455 10.508235 9.367744 30 C 10.322955 11.429227 11.445690 10.350140 9.120502 31 C 8.969673 10.099878 10.177890 9.134793 7.873261 32 H 7.943729 8.392730 8.114933 7.343031 6.834442 33 H 9.099057 10.063899 10.120568 9.215946 8.157962 34 H 5.100231 5.994694 5.839509 4.721669 3.527326 35 H 6.800814 8.069978 8.397360 7.540806 6.166300 36 H 2.928258 4.248903 5.272170 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243324 9.035123 8.655639 7.380568 6.398137 42 H 11.915970 12.911135 12.735729 11.524922 10.406444 43 H 11.054727 12.213201 12.312599 11.262879 10.000598 44 H 7.088362 8.245447 8.554775 7.776728 6.540895 45 H 5.419382 6.517948 6.812130 6.091195 4.901676 46 H 6.433013 7.420055 7.299396 6.144407 4.914538 47 H 6.774084 7.930516 8.086626 7.124354 5.812858 48 H 7.825883 8.928167 8.927566 7.816006 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415525 7.178348 7.192350 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305981 9.593718 10.024598 9.210832 37 H 8.335301 9.139567 10.509386 11.159062 10.518856 38 H 10.049183 10.624143 12.009239 12.842793 12.380986 39 H 8.133338 8.164111 9.446245 10.582456 10.566443 40 H 5.880827 6.106255 7.444975 8.456428 8.301200 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754384 8.538566 5.212290 5.205248 37 H 9.142115 8.406974 9.278373 5.630294 6.814952 38 H 11.035554 9.153137 10.906496 7.019336 8.938880 39 H 9.428645 7.389038 9.489416 5.009773 8.078514 40 H 7.113406 6.462098 7.567497 2.739418 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958001 4.839484 6.929729 6.060678 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305348 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801063 10.081902 7.314866 5.415130 42 H 11.087599 12.242183 13.914312 11.557605 9.474961 43 H 9.723906 11.167459 13.133746 11.531380 9.223006 44 H 6.023365 7.103466 9.054755 8.290124 6.096455 45 H 4.826322 5.526156 7.338621 6.660482 4.587246 46 H 5.802897 6.868020 8.444692 6.372252 4.036940 47 H 5.371058 6.958150 8.858613 7.544362 5.157879 48 H 6.700404 8.105631 9.917238 8.081467 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509107438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000015 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 760. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000713 0.000000183 2 9 0.000000349 0.000001100 0.000000628 3 9 -0.000000348 0.000000433 -0.000000112 4 8 -0.000000166 -0.000000016 -0.000000113 5 7 0.000000692 -0.000000082 0.000000344 6 7 0.000000647 -0.000000563 0.000000132 7 7 0.000001068 -0.000000409 0.000000512 8 7 -0.000000451 0.000000207 -0.000000323 9 7 -0.000000452 -0.000002088 -0.000001162 10 6 0.000000949 -0.000000765 0.000000324 11 6 0.000000846 -0.000000201 0.000000595 12 6 0.000000425 0.000000171 0.000000485 13 6 -0.000000057 0.000000415 0.000000043 14 6 -0.000000248 0.000000701 0.000000219 15 6 -0.000000541 0.000000793 -0.000000063 16 6 0.000000253 0.000000304 0.000000138 17 6 -0.000000140 0.000000216 0.000000153 18 6 -0.000000090 -0.000000098 -0.000000237 19 6 -0.000000517 -0.000001704 -0.000001095 20 6 -0.000000187 -0.000000569 -0.000000253 21 6 -0.000000086 -0.000000674 -0.000000268 22 6 0.000000053 -0.000001190 -0.000000585 23 6 -0.000000334 -0.000001336 -0.000000747 24 6 -0.000000474 -0.000001192 -0.000000639 25 6 -0.000000316 -0.000000832 -0.000000604 26 6 0.000000001 0.000000565 0.000000261 27 6 -0.000000271 0.000000430 0.000000120 28 6 -0.000000157 0.000000526 0.000000211 29 6 -0.000000124 0.000001013 0.000000310 30 6 0.000000084 0.000001150 0.000000545 31 6 0.000000243 0.000000870 0.000000603 32 1 0.000000979 -0.000001080 0.000000193 33 1 0.000000871 0.000000211 0.000000662 34 1 -0.000000111 -0.000000172 -0.000000169 35 1 -0.000000035 0.000000852 0.000000373 36 1 0.000000007 0.000000188 0.000000146 37 1 0.000000069 -0.000000484 -0.000000170 38 1 -0.000000030 -0.000001219 -0.000000548 39 1 -0.000000650 -0.000001351 -0.000000965 40 1 -0.000000543 -0.000000607 -0.000000612 41 1 -0.000000274 0.000000104 -0.000000184 42 1 -0.000000090 0.000001127 0.000000376 43 1 0.000000230 0.000001433 0.000000736 44 1 0.000000677 0.000000465 0.000000578 45 1 0.000000526 0.000000044 0.000000334 46 1 -0.000000793 0.000000549 -0.000000289 47 1 -0.000000755 0.000001035 -0.000000074 48 1 -0.000000637 0.000001017 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000051 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.41D-11 DEPred=-8.61D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.42035316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 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0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13295 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 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0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.426009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815507 2.800089 3 9 0 2.388017 9.358659 -0.035168 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111579 11.204816 5.090111 6 7 0 2.123532 10.932250 5.938795 7 7 0 2.689360 12.625418 4.551750 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211886 11.969805 10 6 0 3.042719 11.808924 5.576664 11 6 0 1.465890 12.211281 4.272136 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691920 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115441 6.359817 10.059219 22 6 0 0.815441 5.786088 10.908558 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268591 5.359653 9.011263 25 6 0 1.327905 5.932749 8.170679 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300808 9.718925 0.666421 29 6 0 0.337352 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864053 6.076401 33 1 0 0.809902 12.608177 3.509860 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977881 4.142840 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029315 6.766407 10.479669 38 1 0 0.623698 5.733507 11.974794 39 1 0 3.196893 4.968968 8.608375 40 1 0 1.518688 5.986815 7.104733 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461082 10.822338 -0.974527 43 1 0 -1.567674 11.481681 0.370862 44 1 0 -0.941770 11.084259 4.839886 45 1 0 -0.250792 10.109815 6.149149 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261362 6.517975 3.635950 48 1 0 -1.366061 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595183 2.844825 0.000000 6 N 5.932549 5.178542 6.183396 3.081118 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342715 12.683197 13.134184 9.003075 10.162472 10 C 7.212729 5.836308 6.158336 4.061088 2.081102 11 C 6.590334 4.010531 5.247918 3.810312 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769552 4.067625 5.338465 19 C 8.183045 11.567439 12.235302 7.969155 9.163726 20 C 3.979620 7.630073 9.466298 4.743874 6.049294 21 C 4.695145 8.722170 10.823909 6.068064 7.047810 22 C 6.069151 9.946556 11.619010 6.954010 7.956421 23 C 6.759136 10.210596 11.197443 6.756147 7.997355 24 C 6.292585 9.301223 9.891624 5.598241 7.133025 25 C 4.977816 7.982362 8.955258 4.460308 6.109942 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000482 6.911409 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061327 4.301731 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242185 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036189 6.844077 37 H 4.418991 8.735063 11.356044 6.572370 7.302756 38 H 6.765741 10.809860 12.668612 7.976301 8.807503 39 H 7.118183 9.739672 9.728027 5.785103 7.457380 40 H 4.922082 7.360951 7.943756 3.609409 5.608206 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146268 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471181 2.622918 5.177454 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177865 11.268259 7.627240 0.000000 10 C 1.320834 1.357194 5.737817 9.955401 0.000000 11 C 2.201402 1.321580 5.663895 11.337273 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888072 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858366 6.549687 19 C 8.245462 10.393325 6.482125 1.162500 9.107803 20 C 5.632265 7.869115 2.461145 5.389697 6.856536 21 C 6.549659 8.800960 3.730698 4.829857 7.730462 22 C 7.272731 9.523498 4.875029 3.508365 8.346521 23 C 7.192212 9.404049 5.085669 2.591194 8.173189 24 C 6.365134 8.535552 4.248332 3.508817 7.347710 25 C 5.532570 7.729297 2.867774 4.830918 6.648228 26 C 4.016759 4.363158 4.421262 11.334530 4.646427 27 C 4.388661 4.473575 5.177134 11.499832 4.768888 28 C 5.472382 5.046936 6.526383 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904155 6.285843 30 C 5.905937 5.406414 6.683359 13.777530 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661423 1.081913 33 H 3.230183 2.148998 6.156228 12.280283 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083013 6.122875 3.320553 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712912 8.201038 37 H 6.922010 9.126708 4.072055 5.633705 8.126986 38 H 8.106152 10.337649 5.833586 3.491101 9.148684 39 H 6.621139 8.679576 4.888207 3.492273 7.483318 40 H 5.116891 7.208277 2.520880 5.645223 6.209237 41 H 4.180577 4.546514 4.919687 10.691034 4.575845 42 H 7.111248 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955161 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960768 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375945 8.958931 8.918264 8.913415 9.256374 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380368 6.405410 6.522576 6.142140 6.763101 22 C 9.260037 7.483833 7.588112 7.339692 7.878682 23 C 9.258155 7.670881 7.619602 7.537169 7.927582 24 C 8.369496 6.824753 6.587489 6.593316 6.867886 25 C 7.391728 5.626519 5.332387 5.231775 5.558143 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904854 34 H 4.399753 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625901 6.561949 6.816659 6.309083 7.040214 38 H 10.099593 8.346809 8.550945 8.270919 8.856916 39 H 8.616870 7.279924 6.927677 7.069044 7.210599 40 H 6.838887 5.136560 4.613832 4.607244 4.787278 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545367 12.896815 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948959 7.063353 8.907671 7.160204 33 H 5.721093 7.615800 7.214209 11.288837 8.079673 34 H 2.422264 4.169643 3.154445 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872152 6.121536 45 H 2.554505 3.921218 3.532262 8.118615 4.475736 46 H 2.763838 4.791493 4.182291 8.565359 5.077939 47 H 2.689289 4.480354 4.393034 9.430384 5.579093 48 H 3.434350 5.703665 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029656 9.069742 9.021349 7.911987 6.702080 27 C 8.692663 9.599119 9.350886 8.127896 7.044136 28 C 10.075416 10.981992 10.709315 9.464473 8.405341 29 C 10.838687 11.844914 11.698453 10.508244 9.367754 30 C 10.322943 11.429217 11.445689 10.350151 9.120514 31 C 8.969661 10.099867 10.177890 9.134805 7.873273 32 H 7.943691 8.392698 8.114945 7.343085 6.834493 33 H 9.099031 10.063878 10.120575 9.215981 8.157996 34 H 5.100218 5.994683 5.839508 4.721682 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655635 7.380577 6.398148 42 H 11.915957 12.911123 12.735727 11.524930 10.406453 43 H 11.054716 12.213192 12.312600 11.262890 10.000610 44 H 7.088343 8.245434 8.554782 7.776755 6.540922 45 H 5.419359 6.517932 6.812138 6.091226 4.901709 46 H 6.433015 7.420053 7.299386 6.144390 4.914520 47 H 6.774096 7.930524 8.086620 7.124337 5.812840 48 H 7.825884 8.928165 8.927558 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149599 3.674747 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100737 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335276 9.139542 10.509361 11.159039 10.518833 38 H 10.049165 10.624123 12.009218 12.842774 12.380969 39 H 8.133360 8.164131 9.446262 10.582475 10.566463 40 H 5.880854 6.106280 7.444997 8.456449 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754369 8.538556 5.212287 5.205248 37 H 9.142091 8.406902 9.278321 5.630270 6.814943 38 H 11.035537 9.153081 10.906459 7.019319 8.938875 39 H 9.428665 7.389129 9.489473 5.009796 8.078520 40 H 7.113430 6.462187 7.567557 2.739455 5.624337 41 H 3.368912 5.261415 4.239398 3.170840 4.520489 42 H 3.389608 7.958001 4.839486 6.929728 6.060681 43 H 2.135774 7.981627 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245931 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301740 4.959169 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801038 10.081880 7.314886 5.415157 42 H 11.087599 12.242160 13.914293 11.557622 9.474981 43 H 9.723906 11.167437 13.133730 11.531400 9.223027 44 H 6.023359 7.103427 9.054731 8.290165 6.096501 45 H 4.826312 5.526110 7.338593 6.660528 4.587301 46 H 5.802900 6.868026 8.444694 6.372229 4.036911 47 H 5.371070 6.958172 8.858628 7.544335 5.157846 48 H 6.700410 8.105636 9.917239 8.081450 5.697072 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490492 6.392859 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508370517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000020 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000093 0.000000623 0.000000373 2 9 0.000000339 0.000001100 0.000000701 3 9 -0.000000426 0.000000430 -0.000000043 4 8 -0.000000115 -0.000000040 -0.000000071 5 7 0.000000700 -0.000000242 0.000000485 6 7 0.000000741 -0.000000573 0.000000327 7 7 0.000000961 -0.000000556 0.000000447 8 7 0.000000092 -0.000000144 0.000000091 9 7 -0.000000415 -0.000002124 -0.000001135 10 6 0.000000856 -0.000000729 0.000000240 11 6 0.000000876 0.000000030 0.000000470 12 6 0.000000561 0.000000210 0.000000291 13 6 0.000000156 0.000000202 0.000000320 14 6 -0.000000077 0.000000610 0.000000097 15 6 -0.000000683 0.000000855 -0.000000063 16 6 -0.000000556 0.000000560 0.000000034 17 6 0.000000036 0.000000225 -0.000000055 18 6 -0.000000230 -0.000000080 -0.000000006 19 6 -0.000000355 -0.000001760 -0.000000945 20 6 -0.000000218 -0.000000473 -0.000000449 21 6 -0.000000080 -0.000000728 -0.000000409 22 6 -0.000000298 -0.000001035 -0.000000523 23 6 -0.000000253 -0.000001391 -0.000000745 24 6 -0.000000460 -0.000001136 -0.000000884 25 6 -0.000000482 -0.000000675 -0.000000566 26 6 -0.000000003 0.000000567 0.000000180 27 6 -0.000000066 0.000000350 -0.000000047 28 6 -0.000000260 0.000000677 -0.000000004 29 6 -0.000000005 0.000000932 0.000000401 30 6 0.000000155 0.000001122 0.000000564 31 6 -0.000000022 0.000001032 0.000000360 32 1 0.000000966 -0.000001131 0.000000191 33 1 0.000000908 0.000000236 0.000000698 34 1 -0.000000218 -0.000000069 -0.000000172 35 1 -0.000000006 0.000001013 0.000000353 36 1 -0.000000010 0.000000222 0.000000005 37 1 0.000000106 -0.000000575 -0.000000159 38 1 -0.000000036 -0.000001265 -0.000000516 39 1 -0.000000585 -0.000001338 -0.000000961 40 1 -0.000000470 -0.000000637 -0.000000562 41 1 -0.000000328 0.000000110 -0.000000117 42 1 -0.000000096 0.000001116 0.000000419 43 1 0.000000241 0.000001425 0.000000750 44 1 0.000000556 0.000000450 0.000000624 45 1 0.000000484 0.000000029 0.000000363 46 1 -0.000000699 0.000000549 -0.000000253 47 1 -0.000000737 0.000001027 -0.000000070 48 1 -0.000000635 0.000001001 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000618 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 0.000000048 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= 4.46D-11 DEPred=-1.43D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.02138760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57805 0.00000 0.00000 -0.00000 -0.00000 2.57805 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64332 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86644 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10477 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87562 0.00000 0.00000 0.00002 0.00002 2.87564 D74 -0.26700 0.00000 0.00000 0.00002 0.00002 -0.26697 D75 -0.28153 0.00000 0.00000 0.00003 0.00003 -0.28150 D76 2.85904 0.00000 0.00000 0.00003 0.00003 2.85907 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13295 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.375471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938792 7 7 0 2.689374 12.625405 4.551743 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042732 11.808911 5.576658 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366639 7.119362 3.456405 16 6 0 -1.476256 7.894442 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908555 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327920 5.932783 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504868 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864035 6.076391 33 1 0 0.809913 12.608171 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029346 6.766349 10.479663 38 1 0 0.623670 5.733458 11.974788 39 1 0 3.196922 4.969032 8.608388 40 1 0 1.518715 5.986870 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822338 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839888 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486055 6.498851 3.638391 47 1 0 -2.261370 6.517980 3.635954 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178542 6.183399 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805991 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235307 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823921 6.068075 7.047830 22 C 6.069150 9.946561 11.619022 6.954020 7.956435 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292587 9.301213 9.891620 5.598230 7.132996 25 C 4.977818 7.982351 8.955252 4.460295 6.109913 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799197 4.784351 3.123217 33 H 6.770911 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735079 11.356063 6.572390 7.302796 38 H 6.765739 10.809869 12.668629 7.976315 8.807529 39 H 7.118185 9.739655 9.728016 5.785084 7.457335 40 H 4.922086 7.360933 7.943742 3.609382 5.608156 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765600 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245451 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869113 2.461145 5.389698 6.856534 21 C 6.549683 8.800984 3.730701 4.829858 7.730488 22 C 7.272748 9.523516 4.875030 3.508366 8.346541 23 C 7.192203 9.404040 5.085669 2.591194 8.173180 24 C 6.365099 8.535517 4.248330 3.508817 7.347672 25 C 5.532536 7.729263 2.867771 4.830918 6.648192 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285843 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358955 9.661406 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901058 8.926670 3.349461 7.712915 8.201048 37 H 6.922056 9.126755 4.072060 5.633705 8.127035 38 H 8.106183 10.337682 5.833588 3.491102 9.148720 39 H 6.621084 8.679518 4.888204 3.492273 7.483255 40 H 5.116830 7.208218 2.520876 5.645222 6.209173 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208582 3.749924 46 H 5.635316 6.960763 2.985410 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380389 6.405425 6.522586 6.142143 6.763099 22 C 9.260053 7.483844 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927588 24 C 8.369466 6.824732 6.587478 6.593314 6.867896 25 C 7.391699 5.626497 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099622 8.346829 8.550958 8.270923 8.856913 39 H 8.616822 7.279892 6.927658 7.069041 7.210612 40 H 6.838836 5.136521 4.613809 4.607241 4.787294 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063355 8.907657 7.160202 33 H 5.721094 7.615806 7.214210 11.288829 8.079672 34 H 2.422265 4.169645 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132749 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599129 9.350889 8.127889 7.044129 28 C 10.075428 10.982003 10.709318 9.464467 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322952 11.429224 11.445689 10.350143 9.120505 31 C 8.969670 10.099875 10.177890 9.134796 7.873264 32 H 7.943718 8.392720 8.114934 7.343043 6.834453 33 H 9.099050 10.063892 10.120568 9.215954 8.157970 34 H 5.100228 5.994691 5.839508 4.721672 3.527330 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380570 6.398140 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245443 8.554776 7.776734 6.540901 45 H 5.419376 6.517943 6.812132 6.091202 4.901684 46 H 6.433014 7.420055 7.299394 6.144403 4.914534 47 H 6.774087 7.930518 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518850 38 H 10.049179 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582461 10.566448 40 H 5.880834 6.106262 7.444981 8.456434 8.301205 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117551 4.765313 3.473882 0.000000 36 H 7.851140 8.754380 8.538563 5.212289 5.205248 37 H 9.142108 8.406954 9.278359 5.630288 6.814950 38 H 11.035549 9.153120 10.906485 7.019331 8.938879 39 H 9.428650 7.389059 9.489429 5.009779 8.078515 40 H 7.113413 6.462119 7.567512 2.739427 5.624332 41 H 3.368912 5.261413 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081896 7.314872 5.415138 42 H 11.087599 12.242177 13.914307 11.557610 9.474967 43 H 9.723906 11.167453 13.133741 11.531385 9.223011 44 H 6.023364 7.103455 9.054748 8.290133 6.096466 45 H 4.826320 5.526144 7.338613 6.660494 4.587260 46 H 5.802897 6.868022 8.444693 6.372247 4.036933 47 H 5.371061 6.958155 8.858617 7.544355 5.157870 48 H 6.700405 8.105633 9.917238 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509239270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000057 0.000000717 0.000000164 2 9 0.000000335 0.000001110 0.000000637 3 9 -0.000000334 0.000000428 -0.000000122 4 8 -0.000000167 -0.000000016 -0.000000115 5 7 0.000000655 -0.000000033 0.000000312 6 7 0.000000674 -0.000000581 0.000000176 7 7 0.000001031 -0.000000424 0.000000493 8 7 -0.000000439 0.000000199 -0.000000295 9 7 -0.000000498 -0.000002064 -0.000001203 10 6 0.000000966 -0.000000751 0.000000316 11 6 0.000000860 -0.000000196 0.000000584 12 6 0.000000416 0.000000156 0.000000463 13 6 -0.000000069 0.000000435 0.000000009 14 6 -0.000000242 0.000000683 0.000000228 15 6 -0.000000554 0.000000803 -0.000000063 16 6 0.000000159 0.000000323 0.000000121 17 6 -0.000000127 0.000000219 0.000000143 18 6 -0.000000019 -0.000000121 -0.000000226 19 6 -0.000000255 -0.000001854 -0.000000860 20 6 -0.000000197 -0.000000552 -0.000000297 21 6 -0.000000069 -0.000000686 -0.000000301 22 6 -0.000000104 -0.000001116 -0.000000527 23 6 -0.000000451 -0.000001268 -0.000000846 24 6 -0.000000463 -0.000001174 -0.000000814 25 6 -0.000000363 -0.000000802 -0.000000586 26 6 0.000000023 0.000000560 0.000000225 27 6 -0.000000326 0.000000446 0.000000157 28 6 -0.000000172 0.000000530 0.000000214 29 6 -0.000000102 0.000001004 0.000000298 30 6 0.000000058 0.000001158 0.000000570 31 6 0.000000304 0.000000826 0.000000609 32 1 0.000000978 -0.000001085 0.000000198 33 1 0.000000892 0.000000205 0.000000690 34 1 -0.000000104 -0.000000180 -0.000000154 35 1 -0.000000017 0.000000853 0.000000380 36 1 -0.000000022 0.000000185 0.000000166 37 1 0.000000069 -0.000000499 -0.000000161 38 1 -0.000000016 -0.000001237 -0.000000532 39 1 -0.000000622 -0.000001359 -0.000000951 40 1 -0.000000527 -0.000000613 -0.000000596 41 1 -0.000000277 0.000000106 -0.000000185 42 1 -0.000000090 0.000001131 0.000000371 43 1 0.000000227 0.000001439 0.000000728 44 1 0.000000691 0.000000459 0.000000603 45 1 0.000000525 0.000000049 0.000000335 46 1 -0.000000795 0.000000551 -0.000000291 47 1 -0.000000747 0.000001031 -0.000000079 48 1 -0.000000638 0.000001007 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000618 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 0.000000045 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= -4.77D-11 DEPred=-8.38D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.95270421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.544519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388017 9.358660 -0.035169 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111579 11.204816 5.090111 6 7 0 2.123532 10.932249 5.938796 7 7 0 2.689360 12.625418 4.551750 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765741 4.211887 11.969806 10 6 0 3.042720 11.808924 5.576664 11 6 0 1.465889 12.211281 4.272136 12 6 0 -0.110288 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894439 5.808788 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691920 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115441 6.359818 10.059218 22 6 0 0.815441 5.786089 10.908558 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268590 5.359652 9.011263 25 6 0 1.327905 5.932748 8.170679 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337352 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864053 6.076401 33 1 0 0.809902 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977881 4.142839 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029314 6.766408 10.479669 38 1 0 0.623699 5.733510 11.974794 39 1 0 3.196893 4.968967 8.608375 40 1 0 1.518688 5.986813 7.104733 41 1 0 1.958580 8.674422 2.424221 42 1 0 0.461082 10.822339 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941770 11.084258 4.839886 45 1 0 -0.250792 10.109814 6.149149 46 1 0 -0.486047 6.498848 3.638392 47 1 0 -2.261362 6.517975 3.635949 48 1 0 -1.366061 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595183 2.844826 0.000000 6 N 5.932549 5.178542 6.183396 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342716 12.683196 13.134185 9.003076 10.162472 10 C 7.212729 5.836308 6.158336 4.061088 2.081102 11 C 6.590334 4.010531 5.247918 3.810312 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163726 20 C 3.979620 7.630073 9.466299 4.743874 6.049293 21 C 4.695145 8.722169 10.823909 6.068063 7.047809 22 C 6.069151 9.946555 11.619010 6.954010 7.956420 23 C 6.759136 10.210596 11.197443 6.756147 7.997354 24 C 6.292585 9.301223 9.891625 5.598241 7.133025 25 C 4.977816 7.982362 8.955258 4.460308 6.109942 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000482 6.911408 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061327 4.301731 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242185 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844076 37 H 4.418991 8.735062 11.356044 6.572370 7.302754 38 H 6.765741 10.809859 12.668612 7.976301 8.807501 39 H 7.118183 9.739672 9.728029 5.785104 7.457381 40 H 4.922082 7.360951 7.943757 3.609410 5.608207 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177454 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177865 11.268259 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955400 0.000000 11 C 2.201402 1.321580 5.663895 11.337272 2.085684 12 C 2.431923 3.599885 3.369582 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169076 10.357251 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245462 10.393325 6.482126 1.162500 9.107803 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549658 8.800958 3.730698 4.829858 7.730461 22 C 7.272730 9.523497 4.875029 3.508366 8.346520 23 C 7.192211 9.404049 5.085669 2.591194 8.173189 24 C 6.365134 8.535552 4.248332 3.508818 7.347710 25 C 5.532571 7.729297 2.867774 4.830918 6.648229 26 C 4.016759 4.363158 4.421262 11.334530 4.646427 27 C 4.388661 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905936 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661422 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083013 6.122875 3.320553 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201038 37 H 6.922009 9.126706 4.072055 5.633706 8.126985 38 H 8.106150 10.337647 5.833586 3.491101 9.148682 39 H 6.621140 8.679576 4.888207 3.492273 7.483318 40 H 5.116892 7.208278 2.520881 5.645223 6.209238 41 H 4.180577 4.546514 4.919687 10.691035 4.575845 42 H 7.111248 6.225436 8.275000 14.905522 7.110296 43 H 6.702892 6.075385 7.445077 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635318 6.960768 2.985405 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782702 4.811485 3.912242 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375944 8.958931 8.918264 8.913415 9.256375 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380367 6.405409 6.522575 6.142140 6.763101 22 C 9.260036 7.483832 7.588111 7.339692 7.878683 23 C 9.258154 7.670880 7.619602 7.537169 7.927582 24 C 8.369496 6.824752 6.587489 6.593316 6.867886 25 C 7.391729 5.626519 5.332387 5.231776 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625900 6.561947 6.816658 6.309082 7.040214 38 H 10.099592 8.346808 8.550945 8.270919 8.856916 39 H 8.616871 7.279925 6.927677 7.069045 7.210599 40 H 6.838888 5.136560 4.613833 4.607245 4.787278 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718919 9.087939 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948959 7.063353 8.907671 7.160203 33 H 5.721093 7.615800 7.214209 11.288837 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737485 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872152 6.121535 45 H 2.554505 3.921218 3.532262 8.118614 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480354 4.393034 9.430384 5.579093 48 H 3.434350 5.703665 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029656 9.069742 9.021349 7.911987 6.702081 27 C 8.692662 9.599119 9.350886 8.127896 7.044137 28 C 10.075416 10.981992 10.709316 9.464473 8.405342 29 C 10.838687 11.844914 11.698453 10.508245 9.367755 30 C 10.322942 11.429216 11.445689 10.350151 9.120514 31 C 8.969660 10.099867 10.177890 9.134805 7.873273 32 H 7.943690 8.392697 8.114944 7.343085 6.834493 33 H 9.099029 10.063877 10.120574 9.215981 8.157996 34 H 5.100217 5.994682 5.839508 4.721682 3.527342 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287170 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243308 9.035109 8.655635 7.380577 6.398148 42 H 11.915956 12.911122 12.735727 11.524931 10.406454 43 H 11.054715 12.213191 12.312599 11.262890 10.000610 44 H 7.088342 8.245432 8.554781 7.776754 6.540922 45 H 5.419358 6.517931 6.812137 6.091225 4.901709 46 H 6.433015 7.420054 7.299387 6.144390 4.914521 47 H 6.774096 7.930524 8.086621 7.124337 5.812840 48 H 7.825884 8.928166 8.927559 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415525 7.178348 7.192351 33 H 3.149599 3.674747 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335275 9.139541 10.509361 11.159038 10.518832 38 H 10.049164 10.624122 12.009218 12.842774 12.380969 39 H 8.133360 8.164132 9.446263 10.582475 10.566463 40 H 5.880854 6.106281 7.444998 8.456450 8.301222 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829672 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538556 5.212287 5.205248 37 H 9.142090 8.406900 9.278319 5.630270 6.814943 38 H 11.035536 9.153079 10.906458 7.019319 8.938875 39 H 9.428666 7.389130 9.489473 5.009796 8.078520 40 H 7.113431 6.462189 7.567558 2.739455 5.624337 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981627 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675752 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301740 4.959169 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801037 10.081880 7.314887 5.415158 42 H 11.087599 12.242159 13.914293 11.557623 9.474982 43 H 9.723906 11.167436 13.133729 11.531400 9.223027 44 H 6.023359 7.103425 9.054729 8.290165 6.096501 45 H 4.826312 5.526108 7.338591 6.660528 4.587302 46 H 5.802901 6.868027 8.444695 6.372230 4.036912 47 H 5.371070 6.958172 8.858629 7.544336 5.157846 48 H 6.700410 8.105636 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508481508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000069 0.000000627 0.000000372 2 9 0.000000323 0.000001106 0.000000702 3 9 -0.000000432 0.000000431 -0.000000037 4 8 -0.000000103 -0.000000039 -0.000000078 5 7 0.000000704 -0.000000243 0.000000480 6 7 0.000000740 -0.000000572 0.000000304 7 7 0.000000983 -0.000000530 0.000000451 8 7 0.000000078 -0.000000136 0.000000089 9 7 -0.000000403 -0.000002129 -0.000001124 10 6 0.000000846 -0.000000745 0.000000254 11 6 0.000000878 0.000000006 0.000000480 12 6 0.000000548 0.000000209 0.000000308 13 6 0.000000155 0.000000224 0.000000325 14 6 -0.000000096 0.000000606 0.000000092 15 6 -0.000000666 0.000000848 -0.000000064 16 6 -0.000000502 0.000000554 0.000000044 17 6 0.000000039 0.000000217 -0.000000033 18 6 -0.000000255 -0.000000069 -0.000000029 19 6 -0.000000445 -0.000001709 -0.000001029 20 6 -0.000000218 -0.000000484 -0.000000427 21 6 -0.000000069 -0.000000726 -0.000000405 22 6 -0.000000229 -0.000001070 -0.000000537 23 6 -0.000000250 -0.000001390 -0.000000742 24 6 -0.000000452 -0.000001151 -0.000000811 25 6 -0.000000474 -0.000000689 -0.000000549 26 6 -0.000000012 0.000000560 0.000000220 27 6 -0.000000043 0.000000345 -0.000000063 28 6 -0.000000251 0.000000675 -0.000000010 29 6 -0.000000020 0.000000932 0.000000409 30 6 0.000000163 0.000001124 0.000000537 31 6 -0.000000023 0.000001047 0.000000353 32 1 0.000000969 -0.000001128 0.000000189 33 1 0.000000894 0.000000240 0.000000680 34 1 -0.000000222 -0.000000072 -0.000000170 35 1 -0.000000019 0.000001005 0.000000351 36 1 0.000000001 0.000000224 -0.000000007 37 1 0.000000105 -0.000000571 -0.000000160 38 1 -0.000000035 -0.000001264 -0.000000526 39 1 -0.000000594 -0.000001333 -0.000000957 40 1 -0.000000472 -0.000000631 -0.000000572 41 1 -0.000000319 0.000000105 -0.000000120 42 1 -0.000000097 0.000001114 0.000000425 43 1 0.000000245 0.000001421 0.000000754 44 1 0.000000560 0.000000453 0.000000615 45 1 0.000000485 0.000000020 0.000000363 46 1 -0.000000704 0.000000547 -0.000000254 47 1 -0.000000741 0.000001031 -0.000000067 48 1 -0.000000636 0.000001006 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000045 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= -2.50D-11 DEPred=-8.54D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.71089326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.488310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938793 7 7 0 2.689373 12.625406 4.551743 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042731 11.808912 5.576658 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359789 10.059215 22 6 0 0.815426 5.786064 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359688 9.011271 25 6 0 1.327918 5.932780 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864036 6.076392 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029343 6.766353 10.479663 38 1 0 0.623672 5.733462 11.974789 39 1 0 3.196920 4.969027 8.608387 40 1 0 1.518713 5.986866 7.104743 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261370 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183399 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347049 8.769555 4.067627 5.338466 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823920 6.068074 7.047828 22 C 6.069150 9.946561 11.619021 6.954019 7.956434 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301213 9.891621 5.598231 7.132998 25 C 4.977818 7.982352 8.955253 4.460296 6.109915 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844083 37 H 4.418989 8.735078 11.356062 6.572388 7.302792 38 H 6.765739 10.809869 12.668628 7.976314 8.807527 39 H 7.118185 9.739657 9.728018 5.785086 7.457338 40 H 4.922086 7.360935 7.943743 3.609384 5.608160 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245452 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549680 8.800981 3.730700 4.829858 7.730485 22 C 7.272747 9.523515 4.875030 3.508366 8.346539 23 C 7.192203 9.404041 5.085669 2.591194 8.173180 24 C 6.365101 8.535519 4.248331 3.508818 7.347674 25 C 5.532538 7.729265 2.867771 4.830918 6.648194 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901057 8.926669 3.349461 7.712915 8.201047 37 H 6.922052 9.126751 4.072059 5.633705 8.127031 38 H 8.106181 10.337679 5.833588 3.491102 9.148716 39 H 6.621088 8.679522 4.888204 3.492273 7.483260 40 H 5.116835 7.208222 2.520876 5.645223 6.209178 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208583 3.749924 46 H 5.635316 6.960763 2.985409 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669198 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380387 6.405424 6.522585 6.142143 6.763099 22 C 9.260051 7.483843 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369468 6.824733 6.587479 6.593315 6.867895 25 C 7.391701 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668802 37 H 8.625940 6.561977 6.816677 6.309088 7.040209 38 H 10.099619 8.346827 8.550957 8.270922 8.856914 39 H 8.616825 7.279894 6.927660 7.069042 7.210612 40 H 6.838840 5.136524 4.613810 4.607241 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948966 7.063354 8.907658 7.160201 33 H 5.721093 7.615806 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911979 6.702072 27 C 8.692673 9.599129 9.350889 8.127890 7.044129 28 C 10.075427 10.982002 10.709318 9.464468 8.405335 29 C 10.838697 11.844922 11.698455 10.508238 9.367748 30 C 10.322951 11.429223 11.445689 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873264 32 H 7.943715 8.392718 8.114934 7.343045 6.834456 33 H 9.099048 10.063891 10.120568 9.215956 8.157971 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035119 8.655638 7.380571 6.398141 42 H 11.915966 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088355 8.245442 8.554776 7.776736 6.540903 45 H 5.419374 6.517942 6.812132 6.091204 4.901686 46 H 6.433014 7.420055 7.299394 6.144402 4.914533 47 H 6.774087 7.930518 8.086624 7.124349 5.812852 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509379 11.159055 10.518848 38 H 10.049177 10.624137 12.009233 12.842787 12.380981 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117551 4.765313 3.473882 0.000000 36 H 7.851140 8.754379 8.538563 5.212289 5.205248 37 H 9.142107 8.406950 9.278356 5.630286 6.814949 38 H 11.035548 9.153117 10.906483 7.019330 8.938878 39 H 9.428651 7.389063 9.489432 5.009780 8.078516 40 H 7.113414 6.462124 7.567515 2.739430 5.624332 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801056 10.081895 7.314873 5.415139 42 H 11.087599 12.242176 13.914306 11.557611 9.474968 43 H 9.723906 11.167451 13.133740 11.531386 9.223013 44 H 6.023363 7.103453 9.054746 8.290136 6.096469 45 H 4.826319 5.526141 7.338611 6.660496 4.587263 46 H 5.802898 6.868022 8.444694 6.372246 4.036932 47 H 5.371061 6.958157 8.858618 7.544354 5.157869 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509264899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2588 2501. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000062 0.000000701 0.000000209 2 9 0.000000331 0.000001109 0.000000645 3 9 -0.000000354 0.000000432 -0.000000103 4 8 -0.000000156 -0.000000018 -0.000000125 5 7 0.000000663 -0.000000069 0.000000345 6 7 0.000000682 -0.000000568 0.000000169 7 7 0.000001044 -0.000000428 0.000000503 8 7 -0.000000364 0.000000165 -0.000000265 9 7 -0.000000433 -0.000002103 -0.000001144 10 6 0.000000943 -0.000000761 0.000000311 11 6 0.000000868 -0.000000175 0.000000569 12 6 0.000000427 0.000000169 0.000000459 13 6 -0.000000046 0.000000416 0.000000057 14 6 -0.000000224 0.000000685 0.000000188 15 6 -0.000000556 0.000000797 -0.000000063 16 6 0.000000119 0.000000336 0.000000114 17 6 -0.000000118 0.000000220 0.000000123 18 6 -0.000000109 -0.000000097 -0.000000219 19 6 -0.000000541 -0.000001681 -0.000001119 20 6 -0.000000195 -0.000000549 -0.000000293 21 6 -0.000000072 -0.000000692 -0.000000259 22 6 0.000000041 -0.000001182 -0.000000577 23 6 -0.000000326 -0.000001343 -0.000000736 24 6 -0.000000472 -0.000001192 -0.000000644 25 6 -0.000000318 -0.000000822 -0.000000594 26 6 0.000000007 0.000000554 0.000000255 27 6 -0.000000262 0.000000426 0.000000108 28 6 -0.000000182 0.000000546 0.000000185 29 6 -0.000000103 0.000000996 0.000000328 30 6 0.000000096 0.000001147 0.000000541 31 6 0.000000243 0.000000872 0.000000570 32 1 0.000000977 -0.000001084 0.000000196 33 1 0.000000880 0.000000210 0.000000677 34 1 -0.000000115 -0.000000177 -0.000000154 35 1 -0.000000031 0.000000868 0.000000376 36 1 -0.000000004 0.000000192 0.000000139 37 1 0.000000063 -0.000000494 -0.000000167 38 1 -0.000000033 -0.000001224 -0.000000558 39 1 -0.000000651 -0.000001343 -0.000000965 40 1 -0.000000533 -0.000000608 -0.000000610 41 1 -0.000000279 0.000000103 -0.000000174 42 1 -0.000000092 0.000001127 0.000000382 43 1 0.000000229 0.000001435 0.000000737 44 1 0.000000675 0.000000464 0.000000591 45 1 0.000000522 0.000000041 0.000000343 46 1 -0.000000786 0.000000550 -0.000000285 47 1 -0.000000752 0.000001033 -0.000000074 48 1 -0.000000637 0.000001015 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000042 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.23D-11 DEPred=-7.49D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.69435829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 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-1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80571 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 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0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.050999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815506 2.800090 3 9 0 2.388017 9.358660 -0.035168 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111579 11.204816 5.090111 6 7 0 2.123532 10.932249 5.938796 7 7 0 2.689360 12.625418 4.551751 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765741 4.211887 11.969805 10 6 0 3.042719 11.808924 5.576665 11 6 0 1.465889 12.211281 4.272137 12 6 0 -0.110289 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366631 7.119357 3.456404 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691920 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115440 6.359819 10.059219 22 6 0 0.815442 5.786091 10.908558 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268590 5.359651 9.011262 25 6 0 1.327904 5.932747 8.170679 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300808 9.718926 0.666421 29 6 0 0.337352 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000717 11.864052 6.076402 33 1 0 0.809902 12.608176 3.509861 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977880 4.142839 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029313 6.766411 10.479669 38 1 0 0.623701 5.733512 11.974794 39 1 0 3.196891 4.968964 8.608375 40 1 0 1.518686 5.986810 7.104732 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461082 10.822339 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941770 11.084258 4.839886 45 1 0 -0.250793 10.109814 6.149149 46 1 0 -0.486046 6.498848 3.638392 47 1 0 -2.261362 6.517974 3.635949 48 1 0 -1.366061 7.427753 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441699 3.878010 5.595183 2.844825 0.000000 6 N 5.932548 5.178542 6.183396 3.081119 1.348558 7 N 7.627041 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342715 12.683196 13.134184 9.003075 10.162471 10 C 7.212728 5.836308 6.158336 4.061087 2.081102 11 C 6.590334 4.010532 5.247918 3.810312 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920372 18 C 2.540604 6.347049 8.769553 4.067624 5.338464 19 C 8.183045 11.567438 12.235302 7.969155 9.163725 20 C 3.979620 7.630073 9.466298 4.743873 6.049293 21 C 4.695145 8.722169 10.823908 6.068062 7.047808 22 C 6.069151 9.946555 11.619009 6.954009 7.956418 23 C 6.759136 10.210596 11.197443 6.756146 7.997354 24 C 6.292585 9.301223 9.891625 5.598241 7.133026 25 C 4.977816 7.982362 8.955258 4.460309 6.109943 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000481 6.911409 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061327 4.301731 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844076 37 H 4.418991 8.735062 11.356043 6.572368 7.302752 38 H 6.765741 10.809858 12.668611 7.976300 8.807499 39 H 7.118183 9.739672 9.728029 5.785104 7.457382 40 H 4.922082 7.360952 7.943758 3.609411 5.608209 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494607 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177454 47 H 3.462110 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268258 7.627240 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369583 10.035231 3.470370 13 C 3.293312 4.409502 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777161 16 C 4.712076 6.427648 1.304424 8.888072 5.983160 17 C 6.031002 8.037031 2.305437 7.755985 7.346717 18 C 5.243596 7.367128 1.377548 6.858366 6.549686 19 C 8.245461 10.393324 6.482125 1.162500 9.107802 20 C 5.632264 7.869114 2.461145 5.389697 6.856534 21 C 6.549656 8.800956 3.730698 4.829857 7.730459 22 C 7.272728 9.523495 4.875028 3.508365 8.346518 23 C 7.192211 9.404048 5.085668 2.591194 8.173188 24 C 6.365135 8.535553 4.248332 3.508817 7.347711 25 C 5.532571 7.729298 2.867774 4.830918 6.648229 26 C 4.016759 4.363158 4.421262 11.334529 4.646427 27 C 4.388661 4.473575 5.177134 11.499832 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904155 6.285843 30 C 5.905937 5.406414 6.683359 13.777530 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040981 1.904534 8.155326 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901047 8.926660 3.349461 7.712912 8.201037 37 H 6.922006 9.126703 4.072054 5.633705 8.126981 38 H 8.106148 10.337644 5.833586 3.491101 9.148679 39 H 6.621142 8.679578 4.888207 3.492273 7.483320 40 H 5.116894 7.208280 2.520881 5.645223 6.209241 41 H 4.180577 4.546514 4.919687 10.691034 4.575845 42 H 7.111249 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760638 9.208590 3.749924 46 H 5.635317 6.960768 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207136 4.782702 4.811485 3.912242 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913415 9.256374 20 C 7.387262 5.359609 5.275725 4.929671 5.473850 21 C 8.380365 6.405408 6.522575 6.142140 6.763101 22 C 9.260034 7.483831 7.588110 7.339692 7.878683 23 C 9.258154 7.670880 7.619602 7.537169 7.927582 24 C 8.369497 6.824753 6.587489 6.593316 6.867886 25 C 7.391729 5.626520 5.332388 5.231776 5.558143 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904854 34 H 4.399753 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125507 5.740496 5.870765 4.948529 5.668807 37 H 8.625897 6.561946 6.816657 6.309082 7.040214 38 H 10.099589 8.346807 8.550944 8.270919 8.856916 39 H 8.616872 7.279926 6.927678 7.069045 7.210599 40 H 6.838890 5.136562 4.613834 4.607245 4.787277 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738795 29 C 6.573675 8.983945 8.545367 12.896815 9.538311 30 C 5.869250 8.214850 7.958866 12.718919 9.087939 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948958 7.063352 8.907670 7.160202 33 H 5.721093 7.615799 7.214208 11.288836 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737485 2.728302 4.581502 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872151 6.121535 45 H 2.554505 3.921217 3.532262 8.118614 4.475736 46 H 2.763839 4.791494 4.182291 8.565359 5.077939 47 H 2.689289 4.480354 4.393034 9.430384 5.579093 48 H 3.434350 5.703665 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029655 9.069741 9.021349 7.911987 6.702081 27 C 8.692662 9.599118 9.350886 8.127897 7.044137 28 C 10.075416 10.981991 10.709315 9.464473 8.405342 29 C 10.838687 11.844913 11.698453 10.508245 9.367755 30 C 10.322942 11.429216 11.445689 10.350151 9.120514 31 C 8.969660 10.099866 10.177890 9.134806 7.873274 32 H 7.943687 8.392694 8.114943 7.343086 6.834494 33 H 9.099028 10.063876 10.120574 9.215981 8.157997 34 H 5.100217 5.994682 5.839508 4.721682 3.527342 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272166 5.287170 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243308 9.035108 8.655634 7.380577 6.398148 42 H 11.915956 12.911122 12.735727 11.524931 10.406454 43 H 11.054715 12.213191 12.312599 11.262891 10.000610 44 H 7.088341 8.245432 8.554782 7.776755 6.540923 45 H 5.419357 6.517930 6.812137 6.091226 4.901710 46 H 6.433015 7.420054 7.299386 6.144389 4.914520 47 H 6.774097 7.930524 8.086620 7.124336 5.812839 48 H 7.825884 8.928165 8.927558 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149599 3.674747 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335275 9.139540 10.509360 11.159037 10.518831 38 H 10.049164 10.624121 12.009217 12.842773 12.380968 39 H 8.133361 8.164132 9.446264 10.582476 10.566464 40 H 5.880855 6.106282 7.444999 8.456450 8.301223 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754368 8.538555 5.212286 5.205248 37 H 9.142089 8.406897 9.278317 5.630269 6.814943 38 H 11.035536 9.153076 10.906456 7.019318 8.938875 39 H 9.428666 7.389132 9.489474 5.009797 8.078520 40 H 7.113431 6.462191 7.567560 2.739457 5.624337 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305368 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301740 4.959169 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801036 10.081879 7.314888 5.415158 42 H 11.087598 12.242158 13.914292 11.557623 9.474982 43 H 9.723906 11.167435 13.133729 11.531400 9.223028 44 H 6.023358 7.103424 9.054728 8.290166 6.096503 45 H 4.826311 5.526106 7.338590 6.660530 4.587304 46 H 5.802901 6.868027 8.444695 6.372229 4.036910 47 H 5.371070 6.958173 8.858629 7.544334 5.157844 48 H 6.700410 8.105636 9.917239 8.081450 5.697072 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508781423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3045 2474. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000074 0.000000638 0.000000336 2 9 0.000000327 0.000001106 0.000000697 3 9 -0.000000414 0.000000428 -0.000000054 4 8 -0.000000118 -0.000000032 -0.000000070 5 7 0.000000695 -0.000000206 0.000000451 6 7 0.000000740 -0.000000579 0.000000315 7 7 0.000000963 -0.000000533 0.000000443 8 7 0.000000016 -0.000000102 0.000000045 9 7 -0.000000422 -0.000002118 -0.000001140 10 6 0.000000863 -0.000000742 0.000000257 11 6 0.000000877 -0.000000003 0.000000487 12 6 0.000000539 0.000000194 0.000000316 13 6 0.000000130 0.000000247 0.000000273 14 6 -0.000000105 0.000000609 0.000000119 15 6 -0.000000664 0.000000847 -0.000000065 16 6 -0.000000464 0.000000541 0.000000048 17 6 0.000000017 0.000000221 -0.000000027 18 6 -0.000000190 -0.000000087 -0.000000033 19 6 -0.000000342 -0.000001772 -0.000000936 20 6 -0.000000219 -0.000000484 -0.000000430 21 6 -0.000000075 -0.000000725 -0.000000393 22 6 -0.000000279 -0.000001045 -0.000000524 23 6 -0.000000282 -0.000001373 -0.000000756 24 6 -0.000000459 -0.000001138 -0.000000883 25 6 -0.000000465 -0.000000693 -0.000000564 26 6 -0.000000000 0.000000567 0.000000187 27 6 -0.000000104 0.000000365 -0.000000019 28 6 -0.000000246 0.000000658 0.000000024 29 6 -0.000000018 0.000000940 0.000000386 30 6 0.000000137 0.000001130 0.000000561 31 6 0.000000043 0.000000998 0.000000389 32 1 0.000000970 -0.000001127 0.000000190 33 1 0.000000907 0.000000232 0.000000696 34 1 -0.000000209 -0.000000080 -0.000000167 35 1 -0.000000006 0.000000990 0.000000358 36 1 -0.000000014 0.000000215 0.000000028 37 1 0.000000098 -0.000000568 -0.000000161 38 1 -0.000000036 -0.000001264 -0.000000521 39 1 -0.000000588 -0.000001336 -0.000000959 40 1 -0.000000477 -0.000000629 -0.000000567 41 1 -0.000000321 0.000000110 -0.000000129 42 1 -0.000000096 0.000001118 0.000000413 43 1 0.000000239 0.000001427 0.000000747 44 1 0.000000577 0.000000447 0.000000621 45 1 0.000000492 0.000000031 0.000000358 46 1 -0.000000714 0.000000549 -0.000000259 47 1 -0.000000737 0.000001029 -0.000000070 48 1 -0.000000636 0.000001000 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000040 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= -5.46D-12 DEPred=-8.05D-12 R= 6.78D-01 Trust test= 6.78D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.33098290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.914825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976951 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388009 9.358654 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204811 5.090110 6 7 0 2.123540 10.932242 5.938793 7 7 0 2.689372 12.625407 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211900 11.969810 10 6 0 3.042730 11.808912 5.576659 11 6 0 1.465899 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366638 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277411 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115456 6.359792 10.059216 22 6 0 0.815427 5.786066 10.908556 23 6 0 2.015123 5.281615 10.386990 24 6 0 2.268604 5.359685 9.011270 25 6 0 1.327917 5.932777 8.170685 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000730 11.864037 6.076393 33 1 0 0.809912 12.608172 3.509859 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977887 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029341 6.766358 10.479664 38 1 0 0.623674 5.733466 11.974789 39 1 0 3.196917 4.969022 8.608386 40 1 0 1.518711 5.986861 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567675 11.481687 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486053 6.498850 3.638391 47 1 0 -2.261369 6.517979 3.635953 48 1 0 -1.366070 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183398 3.081118 1.348558 7 N 7.627048 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134188 9.003075 10.162463 10 C 7.212735 5.836307 6.158336 4.061085 2.081102 11 C 6.590340 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594903 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722176 10.823919 6.068073 7.047827 22 C 6.069150 9.946560 11.619020 6.954018 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301214 9.891622 5.598232 7.133000 25 C 4.977817 7.982353 8.955254 4.460297 6.109917 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602604 1.352604 4.066225 3.684738 3.674167 32 H 8.000488 6.911408 6.799197 4.784351 3.123217 33 H 6.770909 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735076 11.356060 6.572387 7.302789 38 H 6.765739 10.809868 12.668627 7.976313 8.807525 39 H 7.118185 9.739658 9.728019 5.785087 7.457342 40 H 4.922086 7.360936 7.943744 3.609386 5.608163 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146272 2.310779 6.150719 3.359431 2.072050 45 H 3.494614 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462102 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955388 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031009 8.037037 2.305437 7.755986 7.346724 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245452 10.393315 6.482126 1.162500 9.107792 20 C 5.632263 7.869113 2.461145 5.389698 6.856534 21 C 6.549678 8.800979 3.730700 4.829858 7.730483 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192204 9.404041 5.085669 2.591194 8.173181 24 C 6.365104 8.535522 4.248331 3.508817 7.347677 25 C 5.532540 7.729268 2.867771 4.830918 6.648197 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661408 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901056 8.926668 3.349461 7.712915 8.201046 37 H 6.922048 9.126747 4.072059 5.633705 8.127028 38 H 8.106178 10.337677 5.833588 3.491102 9.148713 39 H 6.621092 8.679526 4.888204 3.492273 7.483264 40 H 5.116839 7.208227 2.520877 5.645223 6.209183 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635316 6.960764 2.985409 9.629147 6.663779 47 H 6.634472 7.915123 3.468624 10.540269 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670125 4.379778 4.263667 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256379 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522584 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369470 6.824734 6.587479 6.593315 6.867894 25 C 7.391703 5.626500 5.332377 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625936 6.561975 6.816675 6.309088 7.040209 38 H 10.099617 8.346825 8.550956 8.270922 8.856914 39 H 8.616829 7.279896 6.927661 7.069042 7.210610 40 H 6.838844 5.136527 4.613812 4.607241 4.787291 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056877 43 H 4.995474 5.073766 4.697688 5.095532 5.347043 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948965 7.063354 8.907658 7.160202 33 H 5.721093 7.615805 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376298 5.132747 5.001088 9.872145 6.121533 45 H 2.554505 3.921223 3.532263 8.118608 4.475734 46 H 2.763839 4.791492 4.182293 8.565367 5.077942 47 H 2.689288 4.480348 4.393032 9.430388 5.579093 48 H 3.434350 5.703662 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021350 7.911979 6.702072 27 C 8.692672 9.599128 9.350888 8.127891 7.044130 28 C 10.075426 10.982001 10.709318 9.464468 8.405336 29 C 10.838696 11.844921 11.698455 10.508239 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120507 31 C 8.969668 10.099873 10.177890 9.134798 7.873265 32 H 7.943713 8.392716 8.114935 7.343049 6.834459 33 H 9.099046 10.063890 10.120569 9.215958 8.157973 34 H 5.100226 5.994690 5.839508 4.721674 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035118 8.655638 7.380572 6.398142 42 H 11.915965 12.911131 12.735729 11.524926 10.406448 43 H 11.054722 12.213197 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554777 7.776737 6.540904 45 H 5.419373 6.517941 6.812132 6.091205 4.901688 46 H 6.433014 7.420055 7.299393 6.144401 4.914532 47 H 6.774088 7.930518 8.086624 7.124348 5.812851 48 H 7.825884 8.928167 8.927564 7.816002 6.534535 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159054 10.518847 38 H 10.049176 10.624136 12.009232 12.842786 12.380980 39 H 8.133346 8.164119 9.446252 10.582464 10.566451 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754378 8.538562 5.212289 5.205248 37 H 9.142106 8.406946 9.278353 5.630285 6.814949 38 H 11.035547 9.153114 10.906481 7.019329 8.938878 39 H 9.428652 7.389069 9.489436 5.009782 8.078516 40 H 7.113415 6.462129 7.567519 2.739432 5.624333 41 H 3.368912 5.261413 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246588 2.638699 3.062198 47 H 4.424135 8.587780 6.821958 3.869895 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801054 10.081894 7.314875 5.415141 42 H 11.087598 12.242174 13.914305 11.557612 9.474969 43 H 9.723906 11.167450 13.133739 11.531387 9.223014 44 H 6.023363 7.103450 9.054744 8.290138 6.096472 45 H 4.826318 5.526138 7.338609 6.660498 4.587266 46 H 5.802898 6.868023 8.444694 6.372244 4.036930 47 H 5.371062 6.958158 8.858619 7.544352 5.157867 48 H 6.700406 8.105633 9.917239 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392858 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509376587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3165 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000063 0.000000715 0.000000167 2 9 0.000000323 0.000001116 0.000000644 3 9 -0.000000337 0.000000427 -0.000000120 4 8 -0.000000161 -0.000000019 -0.000000118 5 7 0.000000647 -0.000000036 0.000000301 6 7 0.000000689 -0.000000581 0.000000189 7 7 0.000001022 -0.000000433 0.000000492 8 7 -0.000000428 0.000000192 -0.000000287 9 7 -0.000000494 -0.000002066 -0.000001200 10 6 0.000000965 -0.000000750 0.000000313 11 6 0.000000869 -0.000000185 0.000000587 12 6 0.000000413 0.000000151 0.000000459 13 6 -0.000000067 0.000000442 0.000000008 14 6 -0.000000239 0.000000685 0.000000222 15 6 -0.000000551 0.000000806 -0.000000062 16 6 0.000000155 0.000000321 0.000000128 17 6 -0.000000131 0.000000219 0.000000144 18 6 -0.000000031 -0.000000113 -0.000000236 19 6 -0.000000299 -0.000001829 -0.000000901 20 6 -0.000000201 -0.000000549 -0.000000305 21 6 -0.000000068 -0.000000693 -0.000000274 22 6 -0.000000060 -0.000001139 -0.000000543 23 6 -0.000000442 -0.000001272 -0.000000837 24 6 -0.000000467 -0.000001175 -0.000000764 25 6 -0.000000341 -0.000000811 -0.000000588 26 6 0.000000022 0.000000559 0.000000230 27 6 -0.000000326 0.000000445 0.000000154 28 6 -0.000000174 0.000000532 0.000000213 29 6 -0.000000098 0.000001003 0.000000300 30 6 0.000000056 0.000001160 0.000000568 31 6 0.000000317 0.000000820 0.000000599 32 1 0.000000977 -0.000001087 0.000000196 33 1 0.000000891 0.000000205 0.000000689 34 1 -0.000000106 -0.000000179 -0.000000152 35 1 -0.000000020 0.000000856 0.000000379 36 1 -0.000000019 0.000000186 0.000000160 37 1 0.000000061 -0.000000499 -0.000000165 38 1 -0.000000022 -0.000001238 -0.000000540 39 1 -0.000000626 -0.000001350 -0.000000953 40 1 -0.000000528 -0.000000606 -0.000000602 41 1 -0.000000275 0.000000104 -0.000000186 42 1 -0.000000091 0.000001129 0.000000373 43 1 0.000000227 0.000001439 0.000000729 44 1 0.000000687 0.000000460 0.000000602 45 1 0.000000525 0.000000049 0.000000338 46 1 -0.000000794 0.000000551 -0.000000290 47 1 -0.000000750 0.000001031 -0.000000077 48 1 -0.000000638 0.000001008 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000618 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 0.000000041 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 3.27D-11 DEPred=-6.91D-12 R=-4.74D+00 Trust test=-4.74D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.05489193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 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3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.288526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993771 10.815507 2.800091 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111580 11.204815 5.090111 6 7 0 2.123533 10.932249 5.938795 7 7 0 2.689361 12.625417 4.551749 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765741 4.211888 11.969806 10 6 0 3.042720 11.808923 5.576664 11 6 0 1.465890 12.211280 4.272136 12 6 0 -0.110288 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894439 5.808788 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691922 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359815 10.059218 22 6 0 0.815440 5.786087 10.908557 23 6 0 2.015122 5.281609 10.386988 24 6 0 2.268592 5.359655 9.011264 25 6 0 1.327906 5.932751 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978981 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781142 10.868672 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000719 11.864051 6.076400 33 1 0 0.809903 12.608176 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211442 8.977881 4.142839 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029317 6.766403 10.479668 38 1 0 0.623696 5.733506 11.974794 39 1 0 3.196895 4.968972 8.608376 40 1 0 1.518690 5.986818 7.104734 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822339 -0.974527 43 1 0 -1.567674 11.481683 0.370863 44 1 0 -0.941769 11.084258 4.839887 45 1 0 -0.250791 10.109814 6.149149 46 1 0 -0.486047 6.498848 3.638392 47 1 0 -2.261363 6.517975 3.635949 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595184 2.844826 0.000000 6 N 5.932549 5.178542 6.183396 3.081119 1.348558 7 N 7.627042 5.317500 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134185 9.003075 10.162471 10 C 7.212729 5.836307 6.158336 4.061088 2.081102 11 C 6.590334 4.010531 5.247917 3.810312 1.344467 12 C 4.083887 3.009821 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347048 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163725 20 C 3.979620 7.630072 9.466299 4.743874 6.049293 21 C 4.695145 8.722170 10.823910 6.068064 7.047811 22 C 6.069151 9.946556 11.619011 6.954011 7.956421 23 C 6.759136 10.210595 11.197444 6.756146 7.997353 24 C 6.292585 9.301222 9.891625 5.598240 7.133022 25 C 4.977816 7.982361 8.955258 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684737 3.674166 32 H 8.000482 6.911408 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061327 4.301731 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735063 11.356045 6.572371 7.302758 38 H 6.765741 10.809859 12.668614 7.976302 8.807503 39 H 7.118183 9.739670 9.728028 5.785102 7.457377 40 H 4.922083 7.360950 7.943756 3.609408 5.608203 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718808 2.043684 46 H 4.204260 4.648605 5.471180 2.622918 5.177454 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177864 11.268258 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357251 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346719 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245461 10.393324 6.482126 1.162500 9.107802 20 C 5.632265 7.869114 2.461145 5.389698 6.856535 21 C 6.549660 8.800960 3.730698 4.829858 7.730463 22 C 7.272731 9.523499 4.875029 3.508366 8.346521 23 C 7.192210 9.404048 5.085669 2.591194 8.173188 24 C 6.365131 8.535550 4.248332 3.508817 7.347707 25 C 5.532568 7.729295 2.867774 4.830918 6.648226 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905936 5.406413 6.683359 13.777530 6.192897 31 C 4.901068 4.857244 5.358594 12.559021 5.422565 32 H 2.100242 2.150325 6.358959 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255721 5.040980 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712912 8.201038 37 H 6.922012 9.126710 4.072055 5.633706 8.126989 38 H 8.106153 10.337650 5.833586 3.491101 9.148685 39 H 6.621136 8.679572 4.888207 3.492273 7.483313 40 H 5.116887 7.208273 2.520881 5.645223 6.209233 41 H 4.180578 4.546514 4.919688 10.691035 4.575845 42 H 7.111249 6.225436 8.275000 14.905523 7.110296 43 H 6.702892 6.075384 7.445077 14.691178 6.961551 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521520 4.186220 2.760637 9.208589 3.749924 46 H 5.635318 6.960768 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076571 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782702 4.811485 3.912241 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375943 8.958930 8.918264 8.913415 9.256375 20 C 7.387262 5.359608 5.275725 4.929671 5.473851 21 C 8.380369 6.405410 6.522576 6.142140 6.763101 22 C 9.260037 7.483833 7.588112 7.339692 7.878683 23 C 9.258154 7.670880 7.619602 7.537169 7.927583 24 C 8.369494 6.824750 6.587488 6.593316 6.867887 25 C 7.391726 5.626517 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625903 6.561950 6.816660 6.309083 7.040213 38 H 10.099594 8.346809 8.550946 8.270919 8.856916 39 H 8.616867 7.279922 6.927676 7.069044 7.210601 40 H 6.838884 5.136557 4.613831 4.607244 4.787279 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718919 9.087939 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948960 7.063353 8.907670 7.160203 33 H 5.721093 7.615800 7.214209 11.288836 8.079672 34 H 2.422264 4.169643 3.154445 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132743 5.001087 9.872150 6.121534 45 H 2.554505 3.921218 3.532262 8.118613 4.475735 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480354 4.393034 9.430385 5.579093 48 H 3.434350 5.703665 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069742 9.021349 7.911986 6.702080 27 C 8.692663 9.599120 9.350886 8.127896 7.044136 28 C 10.075417 10.981993 10.709316 9.464473 8.405341 29 C 10.838688 11.844914 11.698453 10.508244 9.367754 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969661 10.099867 10.177890 9.134804 7.873272 32 H 7.943692 8.392699 8.114943 7.343082 6.834490 33 H 9.099031 10.063878 10.120574 9.215978 8.157994 34 H 5.100218 5.994683 5.839508 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035110 8.655635 7.380577 6.398148 42 H 11.915957 12.911123 12.735727 11.524931 10.406453 43 H 11.054716 12.213192 12.312599 11.262890 10.000609 44 H 7.088342 8.245433 8.554780 7.776752 6.540920 45 H 5.419359 6.517932 6.812136 6.091223 4.901707 46 H 6.433015 7.420054 7.299388 6.144391 4.914522 47 H 6.774095 7.930523 8.086621 7.124338 5.812841 48 H 7.825884 8.928166 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415525 7.178348 7.192351 33 H 3.149598 3.674746 4.083369 4.072522 3.594072 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335277 9.139543 10.509362 11.159040 10.518833 38 H 10.049165 10.624124 12.009219 12.842775 12.380970 39 H 8.133359 8.164131 9.446262 10.582474 10.566462 40 H 5.880853 6.106280 7.444997 8.456448 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754370 8.538556 5.212287 5.205248 37 H 9.142091 8.406905 9.278322 5.630271 6.814943 38 H 11.035537 9.153083 10.906460 7.019320 8.938875 39 H 9.428665 7.389124 9.489469 5.009795 8.078520 40 H 7.113429 6.462183 7.567554 2.739453 5.624337 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981627 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512085 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801039 10.081882 7.314886 5.415156 42 H 11.087598 12.242161 13.914294 11.557622 9.474981 43 H 9.723906 11.167437 13.133730 11.531399 9.223026 44 H 6.023358 7.103427 9.054730 8.290162 6.096498 45 H 4.826312 5.526111 7.338593 6.660525 4.587298 46 H 5.802901 6.868027 8.444695 6.372231 4.036913 47 H 5.371069 6.958171 8.858628 7.544337 5.157848 48 H 6.700410 8.105635 9.917239 8.081452 5.697074 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508770208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000011 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000020 0.000000637 0.000000358 2 9 0.000000296 0.000001117 0.000000710 3 9 -0.000000434 0.000000432 -0.000000039 4 8 -0.000000097 -0.000000034 -0.000000097 5 7 0.000000704 -0.000000223 0.000000450 6 7 0.000000756 -0.000000572 0.000000304 7 7 0.000000980 -0.000000520 0.000000451 8 7 0.000000035 -0.000000119 0.000000090 9 7 -0.000000391 -0.000002134 -0.000001112 10 6 0.000000843 -0.000000764 0.000000266 11 6 0.000000884 0.000000001 0.000000489 12 6 0.000000524 0.000000198 0.000000329 13 6 0.000000139 0.000000263 0.000000295 14 6 -0.000000107 0.000000611 0.000000082 15 6 -0.000000644 0.000000838 -0.000000065 16 6 -0.000000407 0.000000534 0.000000062 17 6 0.000000042 0.000000211 -0.000000020 18 6 -0.000000245 -0.000000065 -0.000000064 19 6 -0.000000517 -0.000001672 -0.000001096 20 6 -0.000000225 -0.000000489 -0.000000412 21 6 -0.000000062 -0.000000729 -0.000000380 22 6 -0.000000165 -0.000001105 -0.000000558 23 6 -0.000000243 -0.000001391 -0.000000717 24 6 -0.000000457 -0.000001150 -0.000000757 25 6 -0.000000444 -0.000000710 -0.000000548 26 6 -0.000000014 0.000000558 0.000000242 27 6 -0.000000055 0.000000352 -0.000000060 28 6 -0.000000252 0.000000667 0.000000009 29 6 -0.000000028 0.000000933 0.000000410 30 6 0.000000168 0.000001128 0.000000515 31 6 0.000000029 0.000001027 0.000000359 32 1 0.000000971 -0.000001124 0.000000187 33 1 0.000000889 0.000000235 0.000000675 34 1 -0.000000223 -0.000000086 -0.000000154 35 1 -0.000000032 0.000000994 0.000000353 36 1 0.000000006 0.000000219 0.000000003 37 1 0.000000089 -0.000000573 -0.000000165 38 1 -0.000000046 -0.000001271 -0.000000541 39 1 -0.000000599 -0.000001316 -0.000000958 40 1 -0.000000476 -0.000000612 -0.000000579 41 1 -0.000000313 0.000000103 -0.000000127 42 1 -0.000000098 0.000001113 0.000000428 43 1 0.000000244 0.000001422 0.000000757 44 1 0.000000570 0.000000455 0.000000605 45 1 0.000000489 0.000000016 0.000000369 46 1 -0.000000715 0.000000549 -0.000000256 47 1 -0.000000747 0.000001032 -0.000000063 48 1 -0.000000637 0.000001011 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000049 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=-5.29D-12 R=-2.58D-01 Trust test=-2.58D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.37686712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 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0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.428909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695878 2 9 0 -1.993768 10.815515 2.800096 3 9 0 2.388003 9.358648 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090108 6 7 0 2.123544 10.932240 5.938791 7 7 0 2.689378 12.625402 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211904 11.969813 10 6 0 3.042736 11.808908 5.576654 11 6 0 1.465904 12.211272 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691934 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115465 6.359774 10.059214 22 6 0 0.815418 5.786050 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268613 5.359705 9.011274 25 6 0 1.327925 5.932796 8.170689 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300798 9.718920 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864032 6.076387 33 1 0 0.809917 12.608169 3.509856 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211440 8.977891 4.142844 36 1 0 -2.733970 7.070129 8.957614 37 1 0 -1.029358 6.766324 10.479660 38 1 0 0.623658 5.733435 11.974786 39 1 0 3.196933 4.969056 8.608392 40 1 0 1.518726 5.986893 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250782 10.109813 6.149149 46 1 0 -0.486057 6.498852 3.638391 47 1 0 -2.261373 6.517982 3.635956 48 1 0 -1.366075 7.427759 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441709 3.878009 5.595186 2.844825 0.000000 6 N 5.932559 5.178541 6.183400 3.081119 1.348558 7 N 7.627052 5.317499 5.639354 4.497259 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375933 9 N 9.342716 12.683192 13.134191 9.003075 10.162461 10 C 7.212740 5.836306 6.158337 4.061085 2.081102 11 C 6.590344 4.010530 5.247917 3.810309 1.344467 12 C 4.083896 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972457 5.920382 18 C 2.540604 6.347049 8.769556 4.067627 5.338468 19 C 8.183046 11.567435 12.235309 7.969155 9.163716 20 C 3.979620 7.630072 9.466303 4.743876 6.049293 21 C 4.695143 8.722181 10.823926 6.068080 7.047840 22 C 6.069150 9.946564 11.619026 6.954024 7.956444 23 C 6.759137 10.210594 11.197449 6.756147 7.997347 24 C 6.292587 9.301209 9.891618 5.598226 7.132987 25 C 4.977819 7.982347 8.955250 4.460291 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684739 3.674167 32 H 8.000493 6.911407 6.799198 4.784351 3.123217 33 H 6.770912 3.402648 5.061325 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286310 6.225410 3.355365 4.110840 36 H 2.447637 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735087 11.356071 6.572398 7.302814 38 H 6.765738 10.809874 12.668636 7.976322 8.807543 39 H 7.118186 9.739649 9.728011 5.785077 7.457319 40 H 4.922088 7.360926 7.943735 3.609371 5.608137 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146275 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462098 4.386236 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177852 11.268244 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955385 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755986 7.346729 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245450 10.393313 6.482126 1.162500 9.107790 20 C 5.632265 7.869114 2.461145 5.389699 6.856535 21 C 6.549695 8.800996 3.730702 4.829857 7.730501 22 C 7.272759 9.523527 4.875031 3.508366 8.346552 23 C 7.192203 9.404040 5.085669 2.591194 8.173180 24 C 6.365088 8.535506 4.248330 3.508817 7.347660 25 C 5.532524 7.729252 2.867770 4.830918 6.648179 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472385 5.046933 6.526386 12.812883 5.613630 29 C 6.164079 5.500202 7.201683 13.904158 6.285842 30 C 5.905938 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661405 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255717 5.040974 1.904535 8.155327 4.397419 35 H 5.083010 6.122871 3.320554 10.940878 6.138146 36 H 6.901061 8.926673 3.349461 7.712916 8.201052 37 H 6.922077 9.126776 4.072062 5.633705 8.127058 38 H 8.106199 10.337700 5.833590 3.491102 9.148738 39 H 6.621064 8.679497 4.888202 3.492273 7.483234 40 H 5.116808 7.208196 2.520874 5.645222 6.209150 41 H 4.180581 4.546511 4.919689 10.691039 4.575845 42 H 7.111251 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075382 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079740 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635316 6.960762 2.985411 9.629151 6.663779 47 H 6.634472 7.915122 3.468625 10.540271 7.739107 48 H 6.076573 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918262 8.913417 9.256382 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380400 6.405433 6.522591 6.142145 6.763098 22 C 9.260061 7.483850 7.588123 7.339696 7.878682 23 C 9.258147 7.670875 7.619602 7.537171 7.927589 24 C 8.369456 6.824724 6.587474 6.593314 6.867899 25 C 7.391689 5.626489 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735571 2.167467 1.093475 2.153836 36 H 8.125519 5.740505 5.870769 4.948528 5.668801 37 H 8.625962 6.561994 6.816687 6.309091 7.040206 38 H 10.099636 8.346838 8.550964 8.270924 8.856912 39 H 8.616804 7.279879 6.927651 7.069040 7.210617 40 H 6.838816 5.136506 4.613799 4.607239 4.787299 41 H 4.020807 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845204 8.738799 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769541 7.948970 7.063357 8.907656 7.160203 33 H 5.721093 7.615808 7.214211 11.288828 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939300 37 H 4.825908 2.737477 2.728303 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590963 2.151840 41 H 4.884850 7.125360 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866040 44 H 3.376298 5.132749 5.001088 9.872143 6.121532 45 H 2.554505 3.921227 3.532264 8.118605 4.475734 46 H 2.763840 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430390 5.579092 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069755 9.021350 7.911975 6.702067 27 C 8.692679 9.599134 9.350890 8.127887 7.044125 28 C 10.075432 10.982007 10.709320 9.464465 8.405332 29 C 10.838702 11.844927 11.698456 10.508235 9.367744 30 C 10.322956 11.429228 11.445690 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134793 7.873260 32 H 7.943732 8.392732 8.114934 7.343030 6.834440 33 H 9.099059 10.063900 10.120568 9.215945 8.157960 34 H 5.100232 5.994695 5.839509 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655639 7.380568 6.398137 42 H 11.915971 12.911136 12.735730 11.524922 10.406444 43 H 11.054728 12.213202 12.312599 11.262879 10.000598 44 H 7.088362 8.245447 8.554775 7.776727 6.540893 45 H 5.419383 6.517949 6.812130 6.091194 4.901675 46 H 6.433013 7.420054 7.299396 6.144407 4.914538 47 H 6.774083 7.930515 8.086625 7.124354 5.812858 48 H 7.825883 8.928167 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415525 7.178348 7.192350 33 H 3.149596 3.674744 4.083367 4.072519 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039952 4.997050 5.053812 4.100734 36 H 7.294785 8.305982 9.593718 10.024598 9.210831 37 H 8.335303 9.139569 10.509388 11.159064 10.518857 38 H 10.049185 10.624145 12.009240 12.842794 12.380987 39 H 8.133337 8.164111 9.446244 10.582456 10.566443 40 H 5.880826 6.106254 7.444974 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829669 7.117551 4.765311 3.473882 0.000000 36 H 7.851140 8.754384 8.538565 5.212290 5.205248 37 H 9.142116 8.406978 9.278376 5.630295 6.814953 38 H 11.035555 9.153140 10.906498 7.019337 8.938881 39 H 9.428644 7.389035 9.489414 5.009772 8.078514 40 H 7.113405 6.462094 7.567494 2.739416 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958001 4.839483 6.929730 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555352 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801065 10.081903 7.314866 5.415129 42 H 11.087598 12.242185 13.914314 11.557604 9.474960 43 H 9.723906 11.167460 13.133747 11.531380 9.223005 44 H 6.023365 7.103468 9.054756 8.290122 6.096453 45 H 4.826322 5.526159 7.338622 6.660480 4.587244 46 H 5.802897 6.868019 8.444692 6.372253 4.036941 47 H 5.371058 6.958148 8.858612 7.544362 5.157880 48 H 6.700404 8.105631 9.917237 8.081467 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762062 4.404351 47 H 4.891466 6.869916 5.981673 4.903236 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509292514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2963 2784. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000118 0.000000719 0.000000166 2 9 0.000000336 0.000001107 0.000000627 3 9 -0.000000345 0.000000435 -0.000000114 4 8 -0.000000167 -0.000000014 -0.000000120 5 7 0.000000704 -0.000000077 0.000000341 6 7 0.000000626 -0.000000546 0.000000086 7 7 0.000001100 -0.000000369 0.000000507 8 7 -0.000000529 0.000000242 -0.000000361 9 7 -0.000000543 -0.000002029 -0.000001244 10 6 0.000000951 -0.000000797 0.000000354 11 6 0.000000822 -0.000000245 0.000000619 12 6 0.000000415 0.000000172 0.000000510 13 6 -0.000000085 0.000000453 0.000000018 14 6 -0.000000268 0.000000713 0.000000232 15 6 -0.000000521 0.000000781 -0.000000058 16 6 0.000000360 0.000000272 0.000000142 17 6 -0.000000138 0.000000203 0.000000179 18 6 -0.000000071 -0.000000101 -0.000000240 19 6 -0.000000082 -0.000001976 -0.000000705 20 6 -0.000000184 -0.000000584 -0.000000211 21 6 -0.000000114 -0.000000639 -0.000000355 22 6 -0.000000186 -0.000001085 -0.000000503 23 6 -0.000000487 -0.000001243 -0.000000870 24 6 -0.000000444 -0.000001168 -0.000000932 25 6 -0.000000389 -0.000000808 -0.000000619 26 6 -0.000000003 0.000000558 0.000000294 27 6 -0.000000275 0.000000432 0.000000126 28 6 -0.000000148 0.000000513 0.000000223 29 6 -0.000000138 0.000001021 0.000000308 30 6 0.000000087 0.000001153 0.000000526 31 6 0.000000270 0.000000858 0.000000613 32 1 0.000000987 -0.000001070 0.000000192 33 1 0.000000864 0.000000213 0.000000650 34 1 -0.000000094 -0.000000189 -0.000000165 35 1 -0.000000045 0.000000833 0.000000374 36 1 0.000000018 0.000000187 0.000000150 37 1 0.000000093 -0.000000486 -0.000000169 38 1 -0.000000002 -0.000001233 -0.000000497 39 1 -0.000000606 -0.000001380 -0.000000946 40 1 -0.000000543 -0.000000610 -0.000000594 41 1 -0.000000265 0.000000101 -0.000000190 42 1 -0.000000089 0.000001127 0.000000376 43 1 0.000000229 0.000001433 0.000000739 44 1 0.000000689 0.000000468 0.000000569 45 1 0.000000533 0.000000046 0.000000327 46 1 -0.000000806 0.000000551 -0.000000293 47 1 -0.000000758 0.000001036 -0.000000073 48 1 -0.000000638 0.000001022 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000064 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= -2.32D-11 DEPred=-1.43D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.63516461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00001 0.00001 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 0.00000 0.00000 0.00001 0.00001 -0.60329 D19 -2.64333 0.00000 0.00000 0.00001 0.00001 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05679 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 -0.00000 -0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00001 0.00001 -1.13019 D58 0.96472 0.00000 0.00000 0.00001 0.00001 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05527 D60 3.08716 0.00000 0.00000 0.00001 0.00001 3.08716 D61 -1.10110 0.00000 0.00000 0.00001 0.00001 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98944 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80571 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00001 -0.00001 1.34333 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86644 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10478 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87566 -0.00000 0.00000 -0.00004 -0.00004 2.87561 D74 -0.26696 -0.00000 0.00000 -0.00004 -0.00004 -0.26701 D75 -0.28149 -0.00000 0.00000 -0.00004 -0.00004 -0.28153 D76 2.85908 -0.00000 0.00000 -0.00004 -0.00004 2.85903 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13295 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.162901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993772 10.815506 2.800089 3 9 0 2.388019 9.358662 -0.035167 4 8 0 1.080972 8.426203 4.480685 5 7 0 1.111577 11.204816 5.090112 6 7 0 2.123530 10.932250 5.938797 7 7 0 2.689358 12.625420 4.551752 8 7 0 -0.489882 7.380820 6.490541 9 7 0 3.765741 4.211885 11.969805 10 6 0 3.042717 11.808925 5.576667 11 6 0 1.465888 12.211282 4.272137 12 6 0 -0.110290 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343189 4.379382 15 6 0 -1.366630 7.119356 3.456403 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691919 11.259661 20 6 0 0.122772 6.436820 8.679320 21 6 0 -0.115437 6.359825 10.059219 22 6 0 0.815445 5.786096 10.908558 23 6 0 2.015122 5.281608 10.386986 24 6 0 2.268587 5.359645 9.011261 25 6 0 1.327902 5.932741 8.170678 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185959 9.288727 1.978982 28 6 0 1.300809 9.718927 0.666422 29 6 0 0.337353 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000715 11.864055 6.076404 33 1 0 0.809901 12.608177 3.509861 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977879 4.142839 36 1 0 -2.733962 7.070136 8.957618 37 1 0 -1.029307 6.766421 10.479670 38 1 0 0.623705 5.733522 11.974795 39 1 0 3.196887 4.968954 8.608373 40 1 0 1.518682 5.986801 7.104730 41 1 0 1.958581 8.674423 2.424223 42 1 0 0.461083 10.822339 -0.974527 43 1 0 -1.567674 11.481681 0.370861 44 1 0 -0.941771 11.084258 4.839886 45 1 0 -0.250794 10.109815 6.149149 46 1 0 -0.486045 6.498847 3.638393 47 1 0 -2.261361 6.517974 3.635948 48 1 0 -1.366059 7.427753 2.408079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441698 3.878010 5.595183 2.844825 0.000000 6 N 5.932547 5.178542 6.183395 3.081118 1.348558 7 N 7.627041 5.317502 5.639356 4.497264 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342716 12.683197 13.134183 9.003075 10.162472 10 C 7.212727 5.836308 6.158336 4.061088 2.081102 11 C 6.590333 4.010532 5.247917 3.810312 1.344467 12 C 4.083886 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920372 18 C 2.540604 6.347049 8.769552 4.067624 5.338464 19 C 8.183045 11.567439 12.235302 7.969155 9.163726 20 C 3.979620 7.630073 9.466298 4.743873 6.049293 21 C 4.695145 8.722168 10.823906 6.068060 7.047804 22 C 6.069151 9.946554 11.619007 6.954008 7.956415 23 C 6.759136 10.210596 11.197442 6.756146 7.997354 24 C 6.292585 9.301225 9.891626 5.598243 7.133030 25 C 4.977815 7.982364 8.955259 4.460311 6.109948 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670407 29 C 7.835693 3.614951 2.350978 4.946037 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000480 6.911409 6.799197 4.784354 3.123217 33 H 6.770902 3.402651 5.061327 4.301731 2.134859 34 H 4.095726 4.775150 5.736864 0.977393 3.242185 35 H 2.843760 2.286313 6.225413 3.355366 4.110844 36 H 2.447640 7.245056 10.599161 6.036189 6.844075 37 H 4.418992 8.735059 11.356039 6.572365 7.302745 38 H 6.765741 10.809856 12.668608 7.976297 8.807494 39 H 7.118183 9.739675 9.728031 5.785108 7.457390 40 H 4.922081 7.360955 7.943760 3.609416 5.608218 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146266 2.310780 6.150717 3.359431 2.072049 45 H 3.494606 3.840856 6.765598 2.718809 2.043684 46 H 4.204260 4.648606 5.471181 2.622918 5.177454 47 H 3.462111 4.386234 6.569880 3.940319 5.954645 48 H 4.608892 3.467645 4.877598 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432130 0.000000 9 N 9.177865 11.268259 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955400 0.000000 11 C 2.201402 1.321580 5.663895 11.337273 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031002 8.037030 2.305437 7.755985 7.346716 18 C 5.243595 7.367128 1.377548 6.858367 6.549686 19 C 8.245462 10.393325 6.482126 1.162500 9.107803 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549651 8.800952 3.730697 4.829858 7.730454 22 C 7.272724 9.523491 4.875028 3.508366 8.346513 23 C 7.192211 9.404049 5.085668 2.591194 8.173188 24 C 6.365140 8.535558 4.248333 3.508818 7.347716 25 C 5.532577 7.729303 2.867774 4.830918 6.648235 26 C 4.016759 4.363159 4.421262 11.334530 4.646427 27 C 4.388661 4.473575 5.177134 11.499832 4.768888 28 C 5.472381 5.046936 6.526383 12.812879 5.613630 29 C 6.164076 5.500206 7.201682 13.904155 6.285843 30 C 5.905937 5.406415 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100243 2.150325 6.358959 9.661422 1.081913 33 H 3.230183 2.148998 6.156228 12.280283 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083013 6.122876 3.320553 10.940878 6.138149 36 H 6.901046 8.926659 3.349461 7.712912 8.201035 37 H 6.921997 9.126694 4.072053 5.633706 8.126972 38 H 8.106142 10.337638 5.833585 3.491102 9.148672 39 H 6.621150 8.679587 4.888208 3.492273 7.483330 40 H 5.116904 7.208290 2.520882 5.645224 6.209251 41 H 4.180577 4.546514 4.919687 10.691034 4.575845 42 H 7.111248 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955161 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960769 2.985405 9.629138 6.663783 47 H 6.634472 7.915126 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207136 4.782701 4.811485 3.912242 4.669202 18 C 6.670123 4.379777 4.263666 3.667412 4.342863 19 C 10.375945 8.958932 8.918264 8.913415 9.256374 20 C 7.387262 5.359609 5.275725 4.929671 5.473850 21 C 8.380361 6.405405 6.522573 6.142139 6.763102 22 C 9.260031 7.483829 7.588109 7.339692 7.878683 23 C 9.258154 7.670881 7.619602 7.537169 7.927582 24 C 8.369501 6.824756 6.587491 6.593316 6.867884 25 C 7.391734 5.626524 5.332390 5.231776 5.558142 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904854 34 H 4.399753 2.662408 1.921862 2.469287 3.061161 35 H 4.898405 2.735574 2.167469 1.093475 2.153836 36 H 8.125506 5.740496 5.870765 4.948529 5.668808 37 H 8.625890 6.561940 6.816653 6.309081 7.040215 38 H 10.099584 8.346803 8.550941 8.270918 8.856917 39 H 8.616880 7.279931 6.927681 7.069045 7.210597 40 H 6.838899 5.136569 4.613838 4.607245 4.787274 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025660 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451078 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451106 2.423843 25 C 4.158133 3.762423 2.485270 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544268 10.511036 7.359231 28 C 6.122481 8.522537 7.896948 11.845199 8.738795 29 C 6.573675 8.983945 8.545367 12.896815 9.538311 30 C 5.869250 8.214850 7.958865 12.718919 9.087939 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948957 7.063351 8.907671 7.160202 33 H 5.721093 7.615799 7.214208 11.288837 8.079672 34 H 2.422264 4.169643 3.154444 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489475 1.080639 2.215283 6.603781 2.939297 37 H 4.825901 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066015 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407323 40 H 3.779972 4.033660 2.685930 4.590965 2.151840 41 H 4.884849 7.125357 6.264158 9.745231 6.892264 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132743 5.001088 9.872153 6.121535 45 H 2.554505 3.921217 3.532262 8.118615 4.475736 46 H 2.763838 4.791494 4.182291 8.565359 5.077938 47 H 2.689290 4.480355 4.393035 9.430384 5.579093 48 H 3.434350 5.703665 5.399135 10.233645 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427596 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029653 9.069739 9.021349 7.911988 6.702082 27 C 8.692660 9.599116 9.350885 8.127897 7.044138 28 C 10.075413 10.981989 10.709315 9.464474 8.405343 29 C 10.838685 11.844911 11.698453 10.508246 9.367756 30 C 10.322940 11.429214 11.445689 10.350152 9.120516 31 C 8.969658 10.099865 10.177890 9.134807 7.873275 32 H 7.943681 8.392690 8.114944 7.343092 6.834500 33 H 9.099024 10.063873 10.120574 9.215985 8.158001 34 H 5.100215 5.994680 5.839507 4.721684 3.527344 35 H 6.800809 8.069974 8.397360 7.540810 6.166304 36 H 2.928265 4.248908 5.272165 5.287169 4.290883 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243306 9.035106 8.655634 7.380578 6.398150 42 H 11.915954 12.911120 12.735726 11.524932 10.406455 43 H 11.054713 12.213190 12.312599 11.262892 10.000612 44 H 7.088338 8.245430 8.554782 7.776758 6.540926 45 H 5.419354 6.517928 6.812138 6.091230 4.901714 46 H 6.433016 7.420054 7.299386 6.144387 4.914518 47 H 6.774099 7.930526 8.086620 7.124335 5.812837 48 H 7.825884 8.928165 8.927558 7.815992 6.534526 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178348 7.192352 33 H 3.149599 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335271 9.139537 10.509356 11.159034 10.518828 38 H 10.049161 10.624119 12.009215 12.842770 12.380966 39 H 8.133363 8.164135 9.446266 10.582478 10.566466 40 H 5.880858 6.106285 7.445001 8.456453 8.301226 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651393 4.732269 5.437752 5.220768 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829672 7.117555 4.765316 3.473883 0.000000 36 H 7.851139 8.754366 8.538555 5.212286 5.205248 37 H 9.142086 8.406887 9.278310 5.630266 6.814941 38 H 11.035534 9.153068 10.906451 7.019316 8.938874 39 H 9.428669 7.389142 9.489481 5.009799 8.078521 40 H 7.113434 6.462202 7.567567 2.739461 5.624338 41 H 3.368912 5.261415 4.239398 3.170840 4.520489 42 H 3.389608 7.958001 4.839486 6.929728 6.060681 43 H 2.135774 7.981628 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675752 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025013 46 H 4.245931 7.406778 6.246591 2.638696 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305371 0.000000 38 H 4.707848 2.456569 0.000000 39 H 6.301739 4.959170 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801033 10.081876 7.314890 5.415162 42 H 11.087599 12.242155 13.914290 11.557625 9.474985 43 H 9.723906 11.167432 13.133726 11.531403 9.223031 44 H 6.023358 7.103418 9.054725 8.290171 6.096509 45 H 4.826310 5.526100 7.338586 6.660536 4.587311 46 H 5.802901 6.868028 8.444696 6.372226 4.036907 47 H 5.371071 6.958176 8.858631 7.544332 5.157840 48 H 6.700411 8.105637 9.917240 8.081448 5.697070 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392860 6.056015 4.762065 4.404353 47 H 4.891468 6.869916 5.981671 4.903238 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508468481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000027 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2531 549. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000086 0.000000617 0.000000403 2 9 0.000000340 0.000001096 0.000000711 3 9 -0.000000438 0.000000429 -0.000000034 4 8 -0.000000113 -0.000000045 -0.000000067 5 7 0.000000692 -0.000000267 0.000000495 6 7 0.000000762 -0.000000581 0.000000360 7 7 0.000000936 -0.000000590 0.000000450 8 7 0.000000160 -0.000000188 0.000000153 9 7 -0.000000373 -0.000002152 -0.000001097 10 6 0.000000847 -0.000000708 0.000000218 11 6 0.000000905 0.000000079 0.000000450 12 6 0.000000568 0.000000212 0.000000271 13 6 0.000000191 0.000000162 0.000000360 14 6 -0.000000053 0.000000605 0.000000064 15 6 -0.000000698 0.000000861 -0.000000067 16 6 -0.000000616 0.000000585 0.000000035 17 6 0.000000050 0.000000230 -0.000000073 18 6 -0.000000260 -0.000000061 -0.000000029 19 6 -0.000000606 -0.000001603 -0.000001170 20 6 -0.000000220 -0.000000463 -0.000000468 21 6 -0.000000050 -0.000000754 -0.000000382 22 6 -0.000000150 -0.000001104 -0.000000571 23 6 -0.000000189 -0.000001429 -0.000000699 24 6 -0.000000471 -0.000001153 -0.000000698 25 6 -0.000000455 -0.000000683 -0.000000538 26 6 -0.000000012 0.000000574 0.000000171 27 6 -0.000000039 0.000000341 -0.000000069 28 6 -0.000000262 0.000000691 -0.000000028 29 6 0.000000004 0.000000924 0.000000412 30 6 0.000000162 0.000001118 0.000000566 31 6 -0.000000054 0.000001051 0.000000335 32 1 0.000000959 -0.000001139 0.000000190 33 1 0.000000910 0.000000235 0.000000701 34 1 -0.000000238 -0.000000050 -0.000000178 35 1 -0.000000008 0.000001035 0.000000349 36 1 -0.000000015 0.000000225 -0.000000011 37 1 0.000000094 -0.000000576 -0.000000154 38 1 -0.000000044 -0.000001262 -0.000000544 39 1 -0.000000608 -0.000001323 -0.000000962 40 1 -0.000000464 -0.000000638 -0.000000572 41 1 -0.000000335 0.000000112 -0.000000110 42 1 -0.000000096 0.000001114 0.000000422 43 1 0.000000242 0.000001423 0.000000752 44 1 0.000000539 0.000000450 0.000000625 45 1 0.000000477 0.000000025 0.000000371 46 1 -0.000000687 0.000000548 -0.000000247 47 1 -0.000000737 0.000001027 -0.000000067 48 1 -0.000000635 0.000001000 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000059 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= -1.05D-11 DEPred=-2.16D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.63123498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.310278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358653 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938792 7 7 0 2.689374 12.625405 4.551742 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042732 11.808911 5.576657 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353012 8.343194 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894442 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691932 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359786 10.059215 22 6 0 0.815424 5.786062 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359691 9.011271 25 6 0 1.327920 5.932783 8.170687 26 6 0 0.069554 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864035 6.076391 33 1 0 0.809913 12.608171 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029346 6.766348 10.479663 38 1 0 0.623669 5.733457 11.974789 39 1 0 3.196922 4.969032 8.608388 40 1 0 1.518715 5.986870 7.104744 41 1 0 1.958574 8.674415 2.424215 42 1 0 0.461074 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941763 11.084259 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261370 6.517980 3.635954 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418595 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183399 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375934 9 N 9.342716 12.683193 13.134190 9.003075 10.162462 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805991 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235308 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823921 6.068075 7.047831 22 C 6.069150 9.946561 11.619023 6.954020 7.956436 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292587 9.301213 9.891621 5.598230 7.132996 25 C 4.977818 7.982351 8.955253 4.460296 6.109913 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684739 3.674167 32 H 8.000490 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286310 6.225411 3.355365 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844084 37 H 4.418989 8.735079 11.356064 6.572390 7.302796 38 H 6.765739 10.809869 12.668630 7.976316 8.807530 39 H 7.118185 9.739655 9.728017 5.785084 7.457335 40 H 4.922086 7.360933 7.943742 3.609382 5.608156 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765600 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409499 2.965170 10.001243 4.286445 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245451 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869113 2.461145 5.389698 6.856534 21 C 6.549683 8.800984 3.730701 4.829858 7.730488 22 C 7.272749 9.523517 4.875030 3.508366 8.346541 23 C 7.192203 9.404041 5.085669 2.591194 8.173180 24 C 6.365099 8.535517 4.248330 3.508818 7.347672 25 C 5.532535 7.729263 2.867771 4.830918 6.648191 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812883 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358955 9.661406 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255716 5.040975 1.904535 8.155327 4.397420 35 H 5.083010 6.122872 3.320554 10.940878 6.138146 36 H 6.901057 8.926670 3.349461 7.712915 8.201048 37 H 6.922057 9.126755 4.072060 5.633705 8.127036 38 H 8.106184 10.337683 5.833588 3.491102 9.148720 39 H 6.621083 8.679518 4.888204 3.492273 7.483255 40 H 5.116830 7.208217 2.520876 5.645222 6.209173 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208582 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380389 6.405426 6.522586 6.142143 6.763099 22 C 9.260053 7.483844 7.588120 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369466 6.824731 6.587478 6.593314 6.867896 25 C 7.391699 5.626497 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123708 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860489 5.904852 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625944 6.561980 6.816678 6.309089 7.040208 38 H 10.099622 8.346829 8.550958 8.270923 8.856913 39 H 8.616821 7.279891 6.927658 7.069041 7.210613 40 H 6.838836 5.136521 4.613809 4.607241 4.787294 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738799 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948967 7.063355 8.907657 7.160202 33 H 5.721093 7.615806 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884851 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376298 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430389 5.579092 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692675 9.599130 9.350889 8.127890 7.044129 28 C 10.075428 10.982003 10.709319 9.464468 8.405335 29 C 10.838698 11.844923 11.698455 10.508238 9.367747 30 C 10.322952 11.429224 11.445690 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134796 7.873264 32 H 7.943719 8.392720 8.114934 7.343043 6.834453 33 H 9.099050 10.063893 10.120568 9.215954 8.157969 34 H 5.100228 5.994691 5.839508 4.721672 3.527330 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243321 9.035121 8.655639 7.380571 6.398141 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245443 8.554776 7.776734 6.540901 45 H 5.419376 6.517943 6.812131 6.091202 4.901684 46 H 6.433014 7.420055 7.299394 6.144403 4.914534 47 H 6.774086 7.930517 8.086624 7.124350 5.812853 48 H 7.825883 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192351 33 H 3.149597 3.674745 4.083367 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159057 10.518850 38 H 10.049179 10.624139 12.009235 12.842789 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880834 6.106262 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851139 8.754380 8.538563 5.212289 5.205248 37 H 9.142109 8.406955 9.278359 5.630288 6.814950 38 H 11.035549 9.153121 10.906486 7.019332 8.938879 39 H 9.428650 7.389058 9.489429 5.009779 8.078515 40 H 7.113413 6.462119 7.567512 2.739427 5.624332 41 H 3.368912 5.261413 4.239396 3.170842 4.520487 42 H 3.389608 7.958000 4.839484 6.929729 6.060678 43 H 2.135774 7.981627 4.095750 6.552526 4.572882 44 H 2.806999 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763602 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801058 10.081897 7.314873 5.415138 42 H 11.087598 12.242177 13.914308 11.557610 9.474967 43 H 9.723905 11.167453 13.133742 11.531385 9.223012 44 H 6.023363 7.103456 9.054748 8.290133 6.096466 45 H 4.826319 5.526144 7.338613 6.660493 4.587260 46 H 5.802898 6.868022 8.444693 6.372247 4.036933 47 H 5.371060 6.958155 8.858617 7.544355 5.157870 48 H 6.700405 8.105632 9.917238 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981672 4.903236 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509262322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2452 2208. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000025 0.000000716 0.000000134 2 9 0.000000335 0.000001112 0.000000629 3 9 -0.000000323 0.000000428 -0.000000131 4 8 -0.000000174 -0.000000011 -0.000000117 5 7 0.000000674 -0.000000016 0.000000310 6 7 0.000000642 -0.000000565 0.000000131 7 7 0.000001062 -0.000000386 0.000000485 8 7 -0.000000502 0.000000261 -0.000000411 9 7 -0.000000447 -0.000002094 -0.000001156 10 6 0.000000977 -0.000000780 0.000000347 11 6 0.000000819 -0.000000248 0.000000607 12 6 0.000000414 0.000000161 0.000000482 13 6 -0.000000108 0.000000470 -0.000000029 14 6 -0.000000263 0.000000689 0.000000269 15 6 -0.000000541 0.000000797 -0.000000056 16 6 0.000000207 0.000000302 0.000000107 17 6 -0.000000183 0.000000227 0.000000160 18 6 -0.000000016 -0.000000136 -0.000000192 19 6 -0.000000478 -0.000001721 -0.000001063 20 6 -0.000000182 -0.000000564 -0.000000278 21 6 -0.000000071 -0.000000690 -0.000000224 22 6 0.000000032 -0.000001173 -0.000000569 23 6 -0.000000367 -0.000001319 -0.000000759 24 6 -0.000000478 -0.000001191 -0.000000679 25 6 -0.000000293 -0.000000842 -0.000000601 26 6 0.000000029 0.000000556 0.000000233 27 6 -0.000000356 0.000000456 0.000000181 28 6 -0.000000168 0.000000514 0.000000238 29 6 -0.000000110 0.000001012 0.000000287 30 6 0.000000050 0.000001161 0.000000570 31 6 0.000000340 0.000000802 0.000000635 32 1 0.000000987 -0.000001076 0.000000199 33 1 0.000000892 0.000000206 0.000000685 34 1 -0.000000079 -0.000000198 -0.000000150 35 1 -0.000000012 0.000000830 0.000000385 36 1 -0.000000020 0.000000179 0.000000192 37 1 0.000000053 -0.000000482 -0.000000169 38 1 -0.000000032 -0.000001220 -0.000000562 39 1 -0.000000655 -0.000001346 -0.000000965 40 1 -0.000000542 -0.000000604 -0.000000616 41 1 -0.000000272 0.000000105 -0.000000193 42 1 -0.000000090 0.000001132 0.000000367 43 1 0.000000225 0.000001441 0.000000726 44 1 0.000000709 0.000000457 0.000000602 45 1 0.000000532 0.000000056 0.000000324 46 1 -0.000000807 0.000000551 -0.000000297 47 1 -0.000000746 0.000001031 -0.000000082 48 1 -0.000000638 0.000001007 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000059 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= -3.37D-11 DEPred=-1.31D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.74073983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 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 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.327046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695877 2 9 0 -1.993772 10.815506 2.800089 3 9 0 2.388019 9.358662 -0.035167 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111577 11.204816 5.090112 6 7 0 2.123530 10.932250 5.938797 7 7 0 2.689358 12.625419 4.551752 8 7 0 -0.489882 7.380820 6.490541 9 7 0 3.765741 4.211886 11.969804 10 6 0 3.042717 11.808925 5.576667 11 6 0 1.465888 12.211282 4.272138 12 6 0 -0.110290 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343189 4.379381 15 6 0 -1.366630 7.119356 3.456403 16 6 0 -1.476255 7.894437 5.808788 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031654 7.769280 19 6 0 2.980459 4.691920 11.259660 20 6 0 0.122772 6.436820 8.679320 21 6 0 -0.115437 6.359825 10.059219 22 6 0 0.815445 5.786097 10.908558 23 6 0 2.015122 5.281608 10.386986 24 6 0 2.268587 5.359645 9.011261 25 6 0 1.327902 5.932741 8.170677 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185959 9.288727 1.978982 28 6 0 1.300809 9.718927 0.666422 29 6 0 0.337353 10.504870 0.054687 30 6 0 -0.781142 10.868671 0.796918 31 6 0 -0.894114 10.438529 2.108584 32 1 0 4.000715 11.864054 6.076404 33 1 0 0.809901 12.608177 3.509862 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211442 8.977879 4.142838 36 1 0 -2.733962 7.070136 8.957618 37 1 0 -1.029307 6.766422 10.479670 38 1 0 0.623706 5.733523 11.974795 39 1 0 3.196887 4.968953 8.608373 40 1 0 1.518682 5.986800 7.104730 41 1 0 1.958581 8.674423 2.424223 42 1 0 0.461083 10.822340 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941771 11.084258 4.839886 45 1 0 -0.250794 10.109814 6.149149 46 1 0 -0.486045 6.498847 3.638392 47 1 0 -2.261361 6.517973 3.635948 48 1 0 -1.366059 7.427753 2.408079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441698 3.878010 5.595183 2.844826 0.000000 6 N 5.932547 5.178542 6.183395 3.081119 1.348558 7 N 7.627040 5.317501 5.639356 4.497264 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342715 12.683196 13.134183 9.003075 10.162471 10 C 7.212727 5.836308 6.158336 4.061088 2.081102 11 C 6.590333 4.010532 5.247917 3.810312 1.344467 12 C 4.083886 3.009822 5.825650 2.419679 1.444906 13 C 4.031207 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920371 18 C 2.540604 6.347048 8.769552 4.067624 5.338464 19 C 8.183045 11.567438 12.235301 7.969154 9.163725 20 C 3.979620 7.630072 9.466298 4.743873 6.049292 21 C 4.695146 8.722167 10.823906 6.068060 7.047803 22 C 6.069151 9.946553 11.619007 6.954007 7.956414 23 C 6.759136 10.210596 11.197442 6.756146 7.997353 24 C 6.292585 9.301225 9.891626 5.598243 7.133029 25 C 4.977815 7.982364 8.955259 4.460311 6.109947 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000480 6.911409 6.799197 4.784354 3.123217 33 H 6.770902 3.402651 5.061327 4.301731 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242185 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447640 7.245056 10.599161 6.036189 6.844074 37 H 4.418992 8.735058 11.356039 6.572365 7.302743 38 H 6.765741 10.809855 12.668608 7.976297 8.807493 39 H 7.118183 9.739675 9.728031 5.785108 7.457389 40 H 4.922081 7.360955 7.943761 3.609416 5.608218 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146266 2.310780 6.150717 3.359431 2.072049 45 H 3.494606 3.840856 6.765598 2.718809 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177454 47 H 3.462111 4.386234 6.569880 3.940319 5.954645 48 H 4.608892 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432130 0.000000 9 N 9.177864 11.268258 7.627240 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369583 10.035231 3.470370 13 C 3.293312 4.409502 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888072 5.983160 17 C 6.031001 8.037030 2.305437 7.755985 7.346716 18 C 5.243595 7.367127 1.377548 6.858366 6.549685 19 C 8.245461 10.393324 6.482125 1.162500 9.107802 20 C 5.632263 7.869113 2.461145 5.389697 6.856533 21 C 6.549650 8.800951 3.730698 4.829857 7.730453 22 C 7.272723 9.523490 4.875028 3.508365 8.346512 23 C 7.192210 9.404048 5.085668 2.591194 8.173187 24 C 6.365140 8.535558 4.248333 3.508817 7.347716 25 C 5.532577 7.729303 2.867774 4.830918 6.648235 26 C 4.016759 4.363159 4.421262 11.334529 4.646427 27 C 4.388661 4.473575 5.177134 11.499831 4.768888 28 C 5.472382 5.046936 6.526383 12.812878 5.613630 29 C 6.164076 5.500205 7.201682 13.904155 6.285843 30 C 5.905936 5.406415 6.683359 13.777530 6.192897 31 C 4.901068 4.857245 5.358594 12.559021 5.422566 32 H 2.100243 2.150325 6.358959 9.661421 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040981 1.904534 8.155326 4.397425 35 H 5.083013 6.122876 3.320553 10.940878 6.138149 36 H 6.901046 8.926658 3.349461 7.712911 8.201035 37 H 6.921996 9.126693 4.072053 5.633706 8.126971 38 H 8.106140 10.337636 5.833585 3.491101 9.148671 39 H 6.621150 8.679587 4.888208 3.492273 7.483330 40 H 5.116905 7.208290 2.520882 5.645223 6.209251 41 H 4.180577 4.546514 4.919687 10.691033 4.575845 42 H 7.111248 6.225437 8.275000 14.905521 7.110297 43 H 6.702892 6.075385 7.445077 14.691178 6.961552 44 H 3.259875 3.955161 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760638 9.208590 3.749924 46 H 5.635317 6.960769 2.985405 9.629139 6.663783 47 H 6.634472 7.915126 3.468623 10.540264 7.739109 48 H 6.076570 6.932351 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207135 4.782701 4.811484 3.912242 4.669202 18 C 6.670123 4.379776 4.263665 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913415 9.256374 20 C 7.387261 5.359608 5.275725 4.929671 5.473850 21 C 8.380360 6.405404 6.522572 6.142139 6.763102 22 C 9.260030 7.483828 7.588109 7.339691 7.878683 23 C 9.258154 7.670880 7.619602 7.537169 7.927582 24 C 8.369501 6.824756 6.587491 6.593316 6.867885 25 C 7.391734 5.626524 5.332390 5.231776 5.558142 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860491 5.904854 34 H 4.399753 2.662408 1.921862 2.469287 3.061161 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125506 5.740496 5.870765 4.948529 5.668808 37 H 8.625888 6.561939 6.816653 6.309081 7.040215 38 H 10.099582 8.346802 8.550941 8.270918 8.856917 39 H 8.616880 7.279931 6.927681 7.069045 7.210597 40 H 6.838899 5.136569 4.613838 4.607246 4.787275 41 H 4.020809 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451105 2.423843 25 C 4.158133 3.762423 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748971 10.280307 6.755400 27 C 4.868145 7.229712 6.544268 10.511035 7.359230 28 C 6.122481 8.522537 7.896948 11.845198 8.738795 29 C 6.573675 8.983945 8.545367 12.896815 9.538311 30 C 5.869249 8.214850 7.958865 12.718918 9.087939 31 C 4.528001 6.853191 6.606901 11.479461 7.760303 32 H 6.769540 7.948957 7.063351 8.907670 7.160202 33 H 5.721093 7.615798 7.214208 11.288836 8.079672 34 H 2.422264 4.169643 3.154444 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489475 1.080639 2.215284 6.603780 2.939298 37 H 4.825901 2.737487 2.728302 4.581502 2.162680 38 H 6.862874 5.066015 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407322 40 H 3.779972 4.033660 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264158 9.745231 6.892264 42 H 7.638013 10.050832 9.621921 13.914188 10.608675 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132743 5.001087 9.872151 6.121535 45 H 2.554505 3.921216 3.532261 8.118614 4.475735 46 H 2.763839 4.791494 4.182291 8.565359 5.077939 47 H 2.689290 4.480356 4.393035 9.430384 5.579093 48 H 3.434350 5.703666 5.399135 10.233645 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029653 9.069739 9.021348 7.911988 6.702082 27 C 8.692659 9.599116 9.350885 8.127898 7.044138 28 C 10.075413 10.981989 10.709314 9.464475 8.405343 29 C 10.838684 11.844911 11.698452 10.508246 9.367756 30 C 10.322940 11.429214 11.445688 10.350153 9.120516 31 C 8.969658 10.099864 10.177889 9.134807 7.873275 32 H 7.943680 8.392689 8.114943 7.343092 6.834500 33 H 9.099023 10.063872 10.120574 9.215985 8.158001 34 H 5.100214 5.994680 5.839507 4.721684 3.527344 35 H 6.800809 8.069974 8.397360 7.540810 6.166305 36 H 2.928266 4.248908 5.272165 5.287169 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243305 9.035106 8.655634 7.380578 6.398150 42 H 11.915954 12.911120 12.735726 11.524932 10.406455 43 H 11.054713 12.213189 12.312599 11.262892 10.000612 44 H 7.088337 8.245429 8.554781 7.776758 6.540926 45 H 5.419353 6.517927 6.812137 6.091229 4.901714 46 H 6.433016 7.420054 7.299386 6.144388 4.914518 47 H 6.774099 7.930526 8.086621 7.124335 5.812837 48 H 7.825885 8.928166 8.927558 7.815993 6.534526 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598574 6.415526 7.178348 7.192352 33 H 3.149599 3.674747 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335271 9.139536 10.509356 11.159034 10.518827 38 H 10.049161 10.624118 12.009214 12.842770 12.380965 39 H 8.133363 8.164135 9.446266 10.582478 10.566466 40 H 5.880859 6.106285 7.445002 8.456453 8.301226 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135507 5.431713 46 H 3.321366 3.651392 4.732269 5.437752 5.220768 47 H 4.003936 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829672 7.117555 4.765316 3.473883 0.000000 36 H 7.851139 8.754366 8.538554 5.212286 5.205249 37 H 9.142086 8.406886 9.278309 5.630265 6.814941 38 H 11.035533 9.153066 10.906449 7.019315 8.938874 39 H 9.428669 7.389142 9.489481 5.009799 8.078521 40 H 7.113435 6.462203 7.567568 2.739461 5.624338 41 H 3.368912 5.261415 4.239398 3.170840 4.520489 42 H 3.389608 7.958001 4.839486 6.929728 6.060681 43 H 2.135774 7.981628 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675752 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025013 46 H 4.245931 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305371 0.000000 38 H 4.707848 2.456569 0.000000 39 H 6.301739 4.959170 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801033 10.081876 7.314890 5.415162 42 H 11.087599 12.242155 13.914289 11.557626 9.474985 43 H 9.723906 11.167431 13.133726 11.531403 9.223031 44 H 6.023358 7.103417 9.054723 8.290171 6.096509 45 H 4.826310 5.526099 7.338585 6.660535 4.587311 46 H 5.802901 6.868029 8.444696 6.372226 4.036907 47 H 5.371072 6.958177 8.858632 7.544332 5.157840 48 H 6.700411 8.105637 9.917240 8.081449 5.697070 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392860 6.056015 4.762065 4.404353 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509045187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000054 0.000000624 0.000000400 2 9 0.000000321 0.000001104 0.000000709 3 9 -0.000000443 0.000000431 -0.000000028 4 8 -0.000000095 -0.000000042 -0.000000076 5 7 0.000000694 -0.000000259 0.000000482 6 7 0.000000768 -0.000000585 0.000000348 7 7 0.000000957 -0.000000561 0.000000454 8 7 0.000000150 -0.000000186 0.000000168 9 7 -0.000000398 -0.000002134 -0.000001120 10 6 0.000000831 -0.000000726 0.000000226 11 6 0.000000911 0.000000053 0.000000461 12 6 0.000000552 0.000000200 0.000000290 13 6 0.000000190 0.000000195 0.000000361 14 6 -0.000000073 0.000000596 0.000000064 15 6 -0.000000679 0.000000853 -0.000000070 16 6 -0.000000563 0.000000577 0.000000064 17 6 0.000000072 0.000000220 -0.000000062 18 6 -0.000000279 -0.000000059 -0.000000038 19 6 -0.000000444 -0.000001707 -0.000001027 20 6 -0.000000235 -0.000000467 -0.000000460 21 6 -0.000000081 -0.000000726 -0.000000401 22 6 -0.000000248 -0.000001062 -0.000000541 23 6 -0.000000216 -0.000001411 -0.000000719 24 6 -0.000000458 -0.000001142 -0.000000819 25 6 -0.000000473 -0.000000680 -0.000000562 26 6 -0.000000015 0.000000561 0.000000215 27 6 -0.000000011 0.000000333 -0.000000088 28 6 -0.000000260 0.000000691 -0.000000030 29 6 -0.000000012 0.000000924 0.000000419 30 6 0.000000173 0.000001121 0.000000534 31 6 -0.000000058 0.000001075 0.000000325 32 1 0.000000961 -0.000001136 0.000000187 33 1 0.000000896 0.000000240 0.000000684 34 1 -0.000000248 -0.000000054 -0.000000174 35 1 -0.000000023 0.000001026 0.000000347 36 1 0.000000002 0.000000228 -0.000000027 37 1 0.000000106 -0.000000579 -0.000000163 38 1 -0.000000044 -0.000001266 -0.000000522 39 1 -0.000000589 -0.000001330 -0.000000964 40 1 -0.000000470 -0.000000631 -0.000000565 41 1 -0.000000325 0.000000106 -0.000000113 42 1 -0.000000098 0.000001113 0.000000431 43 1 0.000000246 0.000001419 0.000000757 44 1 0.000000545 0.000000454 0.000000615 45 1 0.000000479 0.000000015 0.000000374 46 1 -0.000000693 0.000000548 -0.000000248 47 1 -0.000000742 0.000001030 -0.000000064 48 1 -0.000000636 0.000001005 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000057 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= 7.23D-11 DEPred=-1.33D-11 R=-5.45D+00 Trust test=-5.45D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.35055333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97793 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 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0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.196994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695878 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938793 7 7 0 2.689373 12.625406 4.551743 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211900 11.969811 10 6 0 3.042731 11.808912 5.576658 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359789 10.059215 22 6 0 0.815426 5.786064 10.908556 23 6 0 2.015123 5.281615 10.386991 24 6 0 2.268605 5.359688 9.011271 25 6 0 1.327919 5.932781 8.170686 26 6 0 0.069554 9.646427 2.735328 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000731 11.864036 6.076392 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029344 6.766352 10.479663 38 1 0 0.623671 5.733461 11.974789 39 1 0 3.196920 4.969028 8.608387 40 1 0 1.518714 5.986866 7.104743 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261369 6.517980 3.635954 48 1 0 -1.366071 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418595 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183399 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594903 2.957662 5.049900 16 C 1.734544 4.225248 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347049 8.769555 4.067627 5.338466 19 C 8.183046 11.567435 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823921 6.068074 7.047829 22 C 6.069150 9.946561 11.619022 6.954019 7.956434 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292587 9.301213 9.891621 5.598231 7.132998 25 C 4.977818 7.982352 8.955253 4.460296 6.109915 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602604 1.352604 4.066225 3.684739 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286310 6.225411 3.355365 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735078 11.356062 6.572389 7.302793 38 H 6.765739 10.809869 12.668629 7.976314 8.807528 39 H 7.118185 9.739656 9.728018 5.785085 7.457338 40 H 4.922086 7.360935 7.943743 3.609384 5.608159 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765583 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409499 2.965170 10.001243 4.286445 14 C 4.606663 5.891343 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243598 7.367130 1.377548 6.858367 6.549689 19 C 8.245452 10.393314 6.482126 1.162500 9.107792 20 C 5.632263 7.869113 2.461145 5.389698 6.856534 21 C 6.549681 8.800982 3.730700 4.829857 7.730486 22 C 7.272747 9.523515 4.875030 3.508366 8.346539 23 C 7.192204 9.404041 5.085669 2.591194 8.173180 24 C 6.365101 8.535519 4.248330 3.508817 7.347674 25 C 5.532537 7.729265 2.867771 4.830918 6.648194 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255716 5.040975 1.904535 8.155326 4.397420 35 H 5.083010 6.122872 3.320554 10.940878 6.138146 36 H 6.901056 8.926669 3.349461 7.712915 8.201047 37 H 6.922053 9.126752 4.072059 5.633705 8.127033 38 H 8.106181 10.337680 5.833588 3.491102 9.148717 39 H 6.621087 8.679521 4.888204 3.492273 7.483259 40 H 5.116834 7.208221 2.520876 5.645222 6.209177 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208582 3.749924 46 H 5.635316 6.960763 2.985409 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540269 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782707 4.811488 3.912241 4.669198 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380388 6.405424 6.522585 6.142143 6.763099 22 C 9.260052 7.483843 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369468 6.824733 6.587479 6.593314 6.867895 25 C 7.391701 5.626498 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740502 5.870768 4.948528 5.668802 37 H 8.625941 6.561978 6.816677 6.309088 7.040208 38 H 10.099620 8.346828 8.550957 8.270922 8.856913 39 H 8.616825 7.279893 6.927659 7.069041 7.210611 40 H 6.838839 5.136524 4.613810 4.607241 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056877 43 H 4.995474 5.073766 4.697688 5.095532 5.347043 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715849 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451105 2.423843 25 C 4.158132 3.762427 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948966 7.063354 8.907658 7.160202 33 H 5.721093 7.615805 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884851 7.125359 6.264162 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376298 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565367 5.077943 47 H 2.689288 4.480347 4.393032 9.430388 5.579092 48 H 3.434350 5.703661 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911979 6.702072 27 C 8.692674 9.599129 9.350889 8.127890 7.044130 28 C 10.075427 10.982002 10.709319 9.464468 8.405336 29 C 10.838697 11.844923 11.698455 10.508238 9.367748 30 C 10.322951 11.429224 11.445689 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873264 32 H 7.943716 8.392718 8.114934 7.343045 6.834456 33 H 9.099048 10.063891 10.120569 9.215956 8.157971 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380571 6.398141 42 H 11.915966 12.911132 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088355 8.245442 8.554776 7.776735 6.540902 45 H 5.419374 6.517942 6.812132 6.091204 4.901686 46 H 6.433014 7.420055 7.299394 6.144402 4.914533 47 H 6.774087 7.930517 8.086624 7.124349 5.812852 48 H 7.825883 8.928166 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083367 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335294 9.139560 10.509379 11.159055 10.518849 38 H 10.049178 10.624138 12.009233 12.842788 12.380981 39 H 8.133345 8.164118 9.446251 10.582463 10.566449 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923652 4.231870 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851139 8.754379 8.538562 5.212289 5.205248 37 H 9.142107 8.406951 9.278357 5.630287 6.814950 38 H 11.035549 9.153118 10.906484 7.019330 8.938879 39 H 9.428651 7.389063 9.489432 5.009780 8.078516 40 H 7.113414 6.462123 7.567515 2.739429 5.624332 41 H 3.368912 5.261413 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060678 43 H 2.135774 7.981627 4.095750 6.552526 4.572882 44 H 2.806999 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025010 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869895 2.512087 48 H 3.062223 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801056 10.081896 7.314873 5.415139 42 H 11.087598 12.242176 13.914307 11.557611 9.474968 43 H 9.723905 11.167452 13.133741 11.531386 9.223013 44 H 6.023363 7.103453 9.054746 8.290135 6.096468 45 H 4.826318 5.526142 7.338611 6.660496 4.587262 46 H 5.802898 6.868022 8.444693 6.372246 4.036932 47 H 5.371061 6.958156 8.858617 7.544353 5.157868 48 H 6.700405 8.105633 9.917238 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981673 4.903237 4.822848 48 H 3.550731 5.128713 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509415024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3130 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2248 199. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000093 0.000000712 0.000000185 2 9 0.000000298 0.000001127 0.000000659 3 9 -0.000000352 0.000000432 -0.000000107 4 8 -0.000000147 -0.000000011 -0.000000152 5 7 0.000000649 -0.000000033 0.000000312 6 7 0.000000699 -0.000000564 0.000000167 7 7 0.000001039 -0.000000418 0.000000499 8 7 -0.000000416 0.000000182 -0.000000257 9 7 -0.000000475 -0.000002077 -0.000001180 10 6 0.000000953 -0.000000782 0.000000330 11 6 0.000000863 -0.000000192 0.000000575 12 6 0.000000405 0.000000166 0.000000470 13 6 -0.000000078 0.000000475 0.000000005 14 6 -0.000000239 0.000000684 0.000000180 15 6 -0.000000537 0.000000790 -0.000000059 16 6 0.000000179 0.000000317 0.000000108 17 6 -0.000000099 0.000000209 0.000000132 18 6 -0.000000067 -0.000000108 -0.000000228 19 6 -0.000000332 -0.000001812 -0.000000934 20 6 -0.000000200 -0.000000552 -0.000000281 21 6 -0.000000058 -0.000000693 -0.000000297 22 6 -0.000000062 -0.000001141 -0.000000547 23 6 -0.000000437 -0.000001274 -0.000000809 24 6 -0.000000466 -0.000001171 -0.000000780 25 6 -0.000000350 -0.000000814 -0.000000576 26 6 0.000000012 0.000000550 0.000000265 27 6 -0.000000300 0.000000441 0.000000128 28 6 -0.000000191 0.000000540 0.000000202 29 6 -0.000000102 0.000000994 0.000000329 30 6 0.000000097 0.000001153 0.000000523 31 6 0.000000323 0.000000825 0.000000580 32 1 0.000000981 -0.000001080 0.000000196 33 1 0.000000881 0.000000204 0.000000682 34 1 -0.000000103 -0.000000208 -0.000000125 35 1 -0.000000035 0.000000855 0.000000382 36 1 -0.000000007 0.000000188 0.000000157 37 1 0.000000057 -0.000000507 -0.000000165 38 1 -0.000000026 -0.000001247 -0.000000547 39 1 -0.000000624 -0.000001339 -0.000000952 40 1 -0.000000525 -0.000000594 -0.000000604 41 1 -0.000000273 0.000000099 -0.000000181 42 1 -0.000000094 0.000001127 0.000000383 43 1 0.000000225 0.000001439 0.000000737 44 1 0.000000691 0.000000462 0.000000592 45 1 0.000000527 0.000000041 0.000000347 46 1 -0.000000798 0.000000552 -0.000000288 47 1 -0.000000755 0.000001033 -0.000000072 48 1 -0.000000638 0.000001019 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000617 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 0.000000037 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= -3.23D-11 DEPred=-1.20D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.34473148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 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D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.342404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993770 10.815510 2.800092 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111583 11.204814 5.090110 6 7 0 2.123536 10.932247 5.938794 7 7 0 2.689366 12.625413 4.551746 8 7 0 -0.489882 7.380823 6.490543 9 7 0 3.765742 4.211892 11.969807 10 6 0 3.042725 11.808919 5.576661 11 6 0 1.465894 12.211278 4.272134 12 6 0 -0.110285 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366635 7.119359 3.456405 16 6 0 -1.476256 7.894440 5.808789 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980459 4.691925 11.259663 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115449 6.359802 10.059217 22 6 0 0.815433 5.786075 10.908556 23 6 0 2.015122 5.281611 10.386989 24 6 0 2.268598 5.359670 9.011267 25 6 0 1.327912 5.932765 8.170683 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504868 0.054686 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000724 11.864047 6.076397 33 1 0 0.809907 12.608174 3.509858 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211442 8.977884 4.142841 36 1 0 -2.733965 7.070135 8.957617 37 1 0 -1.029329 6.766379 10.479666 38 1 0 0.623685 5.733483 11.974791 39 1 0 3.196907 4.968998 8.608381 40 1 0 1.518701 5.986841 7.104738 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822337 -0.974528 43 1 0 -1.567674 11.481685 0.370864 44 1 0 -0.941767 11.084259 4.839888 45 1 0 -0.250788 10.109814 6.149149 46 1 0 -0.486050 6.498849 3.638392 47 1 0 -2.261366 6.517977 3.635951 48 1 0 -1.366066 7.427756 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792784 0.000000 5 N 5.441703 3.878009 5.595185 2.844826 0.000000 6 N 5.932552 5.178541 6.183398 3.081119 1.348558 7 N 7.627045 5.317500 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683195 13.134186 9.003075 10.162468 10 C 7.212732 5.836307 6.158337 4.061087 2.081102 11 C 6.590337 4.010530 5.247918 3.810311 1.344467 12 C 4.083890 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712528 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920376 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567437 12.235304 7.969155 9.163723 20 C 3.979620 7.630072 9.466299 4.743874 6.049293 21 C 4.695145 8.722174 10.823914 6.068069 7.047820 22 C 6.069151 9.946559 11.619015 6.954015 7.956428 23 C 6.759136 10.210595 11.197444 6.756147 7.997352 24 C 6.292586 9.301218 9.891622 5.598236 7.133012 25 C 4.977817 7.982357 8.955254 4.460302 6.109929 26 C 5.261050 2.372395 3.624049 2.357579 3.009882 27 C 6.418431 3.621596 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000485 6.911408 6.799198 4.784354 3.123217 33 H 6.770906 3.402649 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447639 7.245056 10.599162 6.036190 6.844079 37 H 4.418990 8.735071 11.356053 6.572379 7.302775 38 H 6.765740 10.809864 12.668620 7.976308 8.807516 39 H 7.118184 9.739664 9.728021 5.785094 7.457360 40 H 4.922084 7.360943 7.943748 3.609396 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146269 2.310780 6.150719 3.359431 2.072050 45 H 3.494611 3.840856 6.765599 2.718808 2.043684 46 H 4.204258 4.648605 5.471178 2.622917 5.177453 47 H 3.462106 4.386235 6.569879 3.940319 5.954645 48 H 4.608889 3.467645 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177861 11.268254 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955395 0.000000 11 C 2.201402 1.321580 5.663894 11.337268 2.085684 12 C 2.431923 3.599885 3.369582 10.035229 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734254 6.925861 3.169077 10.357253 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031007 8.037035 2.305437 7.755985 7.346721 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245458 10.393321 6.482126 1.162500 9.107799 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549671 8.800972 3.730699 4.829857 7.730475 22 C 7.272740 9.523508 4.875030 3.508366 8.346531 23 C 7.192209 9.404046 5.085669 2.591194 8.173186 24 C 6.365119 8.535536 4.248331 3.508817 7.347693 25 C 5.532555 7.729282 2.867772 4.830918 6.648212 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388663 4.473574 5.177134 11.499833 4.768888 28 C 5.472383 5.046935 6.526384 12.812880 5.613630 29 C 6.164078 5.500204 7.201682 13.904156 6.285843 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901068 4.857244 5.358595 12.559021 5.422565 32 H 2.100242 2.150325 6.358959 9.661417 1.081913 33 H 3.230183 2.148998 6.156227 12.280279 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901052 8.926664 3.349461 7.712913 8.201042 37 H 6.922033 9.126731 4.072057 5.633705 8.127010 38 H 8.106168 10.337666 5.833587 3.491101 9.148702 39 H 6.621114 8.679549 4.888205 3.492273 7.483290 40 H 5.116863 7.208249 2.520878 5.645223 6.209208 41 H 4.180579 4.546513 4.919688 10.691035 4.575846 42 H 7.111249 6.225436 8.275000 14.905523 7.110297 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259875 3.955162 4.079743 10.964754 4.116326 45 H 2.521520 4.186220 2.760636 9.208587 3.749924 46 H 5.635318 6.960766 2.985407 9.629143 6.663782 47 H 6.634473 7.915125 3.468623 10.540267 7.739108 48 H 6.076571 6.932349 4.175691 11.318297 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207140 4.782705 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375941 8.958929 8.918263 8.913416 9.256377 20 C 7.387262 5.359608 5.275726 4.929671 5.473851 21 C 8.380379 6.405417 6.522581 6.142142 6.763100 22 C 9.260045 7.483839 7.588115 7.339694 7.878682 23 C 9.258152 7.670879 7.619602 7.537170 7.927584 24 C 8.369483 6.824743 6.587484 6.593315 6.867890 25 C 7.391715 5.626509 5.332381 5.231774 5.558148 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860490 5.904852 34 H 4.399751 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125511 5.740499 5.870766 4.948528 5.668805 37 H 8.625922 6.561964 6.816668 6.309086 7.040211 38 H 10.099608 8.346819 8.550951 8.270921 8.856914 39 H 8.616848 7.279909 6.927668 7.069043 7.210605 40 H 6.838863 5.136542 4.613821 4.607243 4.787285 41 H 4.020809 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715849 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158133 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755401 27 C 4.868145 7.229712 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948963 7.063354 8.907666 7.160204 33 H 5.721093 7.615802 7.214210 11.288834 8.079672 34 H 2.422264 4.169644 3.154446 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407322 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050832 9.621921 13.914190 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132745 5.001088 9.872149 6.121534 45 H 2.554505 3.921221 3.532263 8.118611 4.475735 46 H 2.763839 4.791493 4.182292 8.565363 5.077941 47 H 2.689289 4.480351 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029661 9.069746 9.021349 7.911982 6.702075 27 C 8.692668 9.599124 9.350887 8.127892 7.044132 28 C 10.075421 10.981997 10.709316 9.464470 8.405337 29 C 10.838692 11.844918 11.698454 10.508241 9.367750 30 C 10.322947 11.429220 11.445689 10.350147 9.120510 31 C 8.969665 10.099871 10.177890 9.134801 7.873268 32 H 7.943705 8.392710 8.114941 7.343067 6.834476 33 H 9.099040 10.063885 10.120572 9.215968 8.157984 34 H 5.100222 5.994687 5.839508 4.721677 3.527336 35 H 6.800812 8.069976 8.397360 7.540809 6.166302 36 H 2.928262 4.248906 5.272167 5.287173 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243314 9.035114 8.655636 7.380573 6.398144 42 H 11.915961 12.911127 12.735727 11.524927 10.406450 43 H 11.054720 12.213195 12.312599 11.262886 10.000605 44 H 7.088349 8.245438 8.554779 7.776745 6.540912 45 H 5.419367 6.517937 6.812135 6.091214 4.901697 46 H 6.433014 7.420054 7.299390 6.144396 4.914526 47 H 6.774092 7.930521 8.086622 7.124343 5.812846 48 H 7.825884 8.928166 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415526 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053813 4.100735 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335285 9.139551 10.509370 11.159047 10.518841 38 H 10.049171 10.624130 12.009225 12.842781 12.380975 39 H 8.133352 8.164124 9.446256 10.582468 10.566456 40 H 5.880844 6.106271 7.444989 8.456441 8.301213 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028786 4.975164 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851139 8.754373 8.538559 5.212288 5.205248 37 H 9.142099 8.406928 9.278339 5.630279 6.814947 38 H 11.035543 9.153101 10.906472 7.019325 8.938877 39 H 9.428658 7.389097 9.489452 5.009787 8.078518 40 H 7.113421 6.462157 7.567536 2.739441 5.624334 41 H 3.368912 5.261416 4.239397 3.170840 4.520487 42 H 3.389608 7.958001 4.839485 6.929728 6.060680 43 H 2.135774 7.981627 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406777 6.246589 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305360 0.000000 38 H 4.707843 2.456568 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763597 4.300032 4.958091 2.472513 0.000000 41 H 8.202375 8.801047 10.081888 7.314879 5.415147 42 H 11.087598 12.242168 13.914300 11.557616 9.474974 43 H 9.723906 11.167444 13.133735 11.531392 9.223019 44 H 6.023360 7.103440 9.054739 8.290150 6.096484 45 H 4.826315 5.526126 7.338602 6.660512 4.587282 46 H 5.802900 6.868024 8.444693 6.372237 4.036921 47 H 5.371066 6.958164 8.858623 7.544345 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697079 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392858 6.056013 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508861270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000006 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2042 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1107 584. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000017 0.000000660 0.000000296 2 9 0.000000310 0.000001113 0.000000686 3 9 -0.000000405 0.000000430 -0.000000067 4 8 -0.000000123 -0.000000024 -0.000000076 5 7 0.000000712 -0.000000195 0.000000412 6 7 0.000000721 -0.000000576 0.000000264 7 7 0.000000994 -0.000000492 0.000000458 8 7 -0.000000144 -0.000000025 -0.000000043 9 7 -0.000000463 -0.000002085 -0.000001176 10 6 0.000000868 -0.000000761 0.000000284 11 6 0.000000872 -0.000000049 0.000000531 12 6 0.000000502 0.000000175 0.000000376 13 6 0.000000093 0.000000298 0.000000217 14 6 -0.000000152 0.000000636 0.000000143 15 6 -0.000000616 0.000000829 -0.000000066 16 6 -0.000000181 0.000000477 0.000000099 17 6 -0.000000020 0.000000205 0.000000038 18 6 -0.000000166 -0.000000069 -0.000000115 19 6 -0.000000282 -0.000001827 -0.000000883 20 6 -0.000000217 -0.000000517 -0.000000361 21 6 -0.000000086 -0.000000705 -0.000000385 22 6 -0.000000232 -0.000001079 -0.000000527 23 6 -0.000000346 -0.000001328 -0.000000797 24 6 -0.000000448 -0.000001141 -0.000000867 25 6 -0.000000440 -0.000000725 -0.000000572 26 6 -0.000000012 0.000000573 0.000000232 27 6 -0.000000127 0.000000378 -0.000000002 28 6 -0.000000211 0.000000622 0.000000073 29 6 -0.000000056 0.000000962 0.000000367 30 6 0.000000124 0.000001141 0.000000537 31 6 0.000000112 0.000000970 0.000000432 32 1 0.000000974 -0.000001117 0.000000184 33 1 0.000000887 0.000000227 0.000000671 34 1 -0.000000200 -0.000000093 -0.000000166 35 1 -0.000000028 0.000000952 0.000000358 36 1 0.000000004 0.000000206 0.000000045 37 1 0.000000093 -0.000000554 -0.000000165 38 1 -0.000000029 -0.000001267 -0.000000516 39 1 -0.000000587 -0.000001337 -0.000000949 40 1 -0.000000492 -0.000000612 -0.000000576 41 1 -0.000000305 0.000000108 -0.000000149 42 1 -0.000000094 0.000001118 0.000000408 43 1 0.000000239 0.000001426 0.000000749 44 1 0.000000595 0.000000453 0.000000596 45 1 0.000000503 0.000000029 0.000000352 46 1 -0.000000739 0.000000550 -0.000000267 47 1 -0.000000748 0.000001033 -0.000000067 48 1 -0.000000638 0.000001007 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000615 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 0.000000028 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= -1.82D-11 DEPred=-2.34D-12 R= 7.77D+00 Trust test= 7.77D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.44273587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 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D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.308595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695878 2 9 0 -1.993769 10.815514 2.800095 3 9 0 2.388005 9.358650 -0.035177 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111589 11.204811 5.090109 6 7 0 2.123543 10.932241 5.938791 7 7 0 2.689376 12.625404 4.551740 8 7 0 -0.489883 7.380825 6.490545 9 7 0 3.765744 4.211902 11.969812 10 6 0 3.042733 11.808910 5.576655 11 6 0 1.465902 12.211273 4.272131 12 6 0 -0.110281 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366640 7.119362 3.456406 16 6 0 -1.476256 7.894442 5.808791 17 6 0 -2.183983 7.277410 8.050791 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691932 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115462 6.359780 10.059215 22 6 0 0.815421 5.786055 10.908555 23 6 0 2.015123 5.281616 10.386992 24 6 0 2.268609 5.359697 9.011273 25 6 0 1.327923 5.932789 8.170688 26 6 0 0.069553 9.646427 2.735329 27 6 0 1.185953 9.288721 1.978976 28 6 0 1.300800 9.718921 0.666416 29 6 0 0.337345 10.504868 0.054685 30 6 0 -0.781145 10.868674 0.796920 31 6 0 -0.894115 10.438533 2.108587 32 1 0 4.000734 11.864035 6.076389 33 1 0 0.809915 12.608170 3.509856 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977890 4.142844 36 1 0 -2.733969 7.070129 8.957615 37 1 0 -1.029352 6.766336 10.479662 38 1 0 0.623663 5.733446 11.974787 39 1 0 3.196927 4.969044 8.608390 40 1 0 1.518721 5.986882 7.104746 41 1 0 1.958573 8.674414 2.424215 42 1 0 0.461074 10.822337 -0.974529 43 1 0 -1.567676 11.481689 0.370866 44 1 0 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6.334364 9.519323 4.972456 5.920381 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567436 12.235308 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722180 10.823923 6.068078 7.047836 22 C 6.069150 9.946563 11.619024 6.954022 7.956441 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292587 9.301211 9.891619 5.598229 7.132992 25 C 4.977818 7.982349 8.955251 4.460293 6.109909 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000491 6.911407 6.799197 4.784351 3.123217 33 H 6.770911 3.402648 5.061325 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844086 37 H 4.418989 8.735083 11.356067 6.572394 7.302806 38 H 6.765738 10.809872 12.668633 7.976319 8.807537 39 H 7.118186 9.739652 9.728014 5.785081 7.457328 40 H 4.922087 7.360930 7.943738 3.609377 5.608147 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150720 3.359431 2.072050 45 H 3.494618 3.840855 6.765600 2.718808 2.043684 46 H 4.204255 4.648604 5.471177 2.622917 5.177452 47 H 3.462099 4.386235 6.569879 3.940318 5.954645 48 H 4.608885 3.467646 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031013 8.037041 2.305437 7.755986 7.346728 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245452 10.393315 6.482126 1.162500 9.107792 20 C 5.632265 7.869115 2.461145 5.389699 6.856535 21 C 6.549690 8.800991 3.730701 4.829858 7.730495 22 C 7.272755 9.523523 4.875031 3.508366 8.346548 23 C 7.192204 9.404042 5.085669 2.591194 8.173181 24 C 6.365095 8.535512 4.248330 3.508818 7.347667 25 C 5.532531 7.729258 2.867770 4.830918 6.648186 26 C 4.016760 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812883 5.613630 29 C 6.164078 5.500202 7.201683 13.904158 6.285842 30 C 5.905937 5.406412 6.683359 13.777531 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661408 1.081913 33 H 3.230183 2.148998 6.156225 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138146 36 H 6.901060 8.926672 3.349461 7.712915 8.201050 37 H 6.922067 9.126767 4.072061 5.633705 8.127048 38 H 8.106193 10.337693 5.833589 3.491102 9.148730 39 H 6.621075 8.679509 4.888203 3.492273 7.483246 40 H 5.116819 7.208207 2.520875 5.645223 6.209162 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208582 3.749924 46 H 5.635317 6.960763 2.985410 9.629149 6.663779 47 H 6.634472 7.915123 3.468624 10.540271 7.739107 48 H 6.076572 6.932348 4.175693 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207145 4.782709 4.811488 3.912241 4.669197 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913417 9.256381 20 C 7.387262 5.359608 5.275726 4.929671 5.473852 21 C 8.380395 6.405430 6.522589 6.142144 6.763098 22 C 9.260058 7.483847 7.588122 7.339696 7.878682 23 C 9.258148 7.670876 7.619602 7.537171 7.927588 24 C 8.369462 6.824728 6.587476 6.593314 6.867897 25 C 7.391694 5.626493 5.332373 5.231773 5.558154 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386371 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350733 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125518 5.740504 5.870768 4.948528 5.668802 37 H 8.625953 6.561987 6.816683 6.309090 7.040207 38 H 10.099630 8.346834 8.550961 8.270924 8.856912 39 H 8.616814 7.279886 6.927655 7.069041 7.210614 40 H 6.838826 5.136514 4.613804 4.607240 4.787296 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280309 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738799 29 C 6.573676 8.983946 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769541 7.948969 7.063356 8.907659 7.160204 33 H 5.721093 7.615807 7.214211 11.288829 8.079672 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825907 2.737478 2.728302 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779970 4.033668 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614416 9.866040 44 H 3.376298 5.132749 5.001088 9.872144 6.121533 45 H 2.554505 3.921226 3.532264 8.118606 4.475734 46 H 2.763839 4.791490 4.182293 8.565369 5.077943 47 H 2.689288 4.480345 4.393031 9.430390 5.579092 48 H 3.434350 5.703661 5.399136 10.233654 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029669 9.069753 9.021350 7.911977 6.702069 27 C 8.692677 9.599132 9.350889 8.127888 7.044127 28 C 10.075430 10.982005 10.709319 9.464466 8.405333 29 C 10.838700 11.844925 11.698456 10.508236 9.367746 30 C 10.322954 11.429226 11.445690 10.350142 9.120504 31 C 8.969672 10.099877 10.177890 9.134795 7.873262 32 H 7.943726 8.392728 8.114936 7.343038 6.834448 33 H 9.099055 10.063897 10.120569 9.215950 8.157965 34 H 5.100230 5.994693 5.839509 4.721671 3.527328 35 H 6.800814 8.069978 8.397360 7.540807 6.166300 36 H 2.928258 4.248904 5.272169 5.287178 4.290892 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243323 9.035122 8.655639 7.380569 6.398139 42 H 11.915969 12.911134 12.735730 11.524923 10.406445 43 H 11.054726 12.213201 12.312600 11.262881 10.000600 44 H 7.088360 8.245445 8.554776 7.776731 6.540898 45 H 5.419380 6.517946 6.812131 6.091198 4.901680 46 H 6.433013 7.420054 7.299395 6.144405 4.914536 47 H 6.774085 7.930516 8.086625 7.124352 5.812855 48 H 7.825883 8.928166 8.927565 7.816005 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335299 9.139565 10.509384 11.159060 10.518854 38 H 10.049182 10.624142 12.009237 12.842792 12.380985 39 H 8.133341 8.164114 9.446247 10.582459 10.566446 40 H 5.880830 6.106258 7.444978 8.456430 8.301202 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651389 4.732265 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765312 3.473882 0.000000 36 H 7.851140 8.754382 8.538565 5.212290 5.205248 37 H 9.142112 8.406968 9.278368 5.630292 6.814951 38 H 11.035552 9.153132 10.906493 7.019334 8.938880 39 H 9.428647 7.389048 9.489422 5.009776 8.078514 40 H 7.113409 6.462108 7.567503 2.739422 5.624331 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958000 4.839484 6.929729 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599780 3.785860 2.555353 3.025011 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512086 48 H 3.062222 7.870174 5.725862 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305349 0.000000 38 H 4.707839 2.456567 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763603 4.300033 4.958091 2.472512 0.000000 41 H 8.202377 8.801061 10.081900 7.314869 5.415133 42 H 11.087599 12.242181 13.914311 11.557607 9.474963 43 H 9.723906 11.167456 13.133744 11.531382 9.223008 44 H 6.023364 7.103462 9.054752 8.290128 6.096459 45 H 4.826321 5.526152 7.338618 6.660487 4.587252 46 H 5.802897 6.868020 8.444692 6.372250 4.036937 47 H 5.371060 6.958152 8.858614 7.544359 5.157875 48 H 6.700405 8.105632 9.917238 8.081465 5.697088 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509017841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3220 429. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000093 0.000000693 0.000000239 2 9 0.000000325 0.000001108 0.000000652 3 9 -0.000000378 0.000000438 -0.000000085 4 8 -0.000000145 -0.000000029 -0.000000132 5 7 0.000000698 -0.000000135 0.000000380 6 7 0.000000664 -0.000000544 0.000000141 7 7 0.000001072 -0.000000421 0.000000506 8 7 -0.000000345 0.000000142 -0.000000230 9 7 -0.000000451 -0.000002089 -0.000001162 10 6 0.000000925 -0.000000780 0.000000322 11 6 0.000000848 -0.000000162 0.000000579 12 6 0.000000443 0.000000191 0.000000458 13 6 -0.000000021 0.000000386 0.000000116 14 6 -0.000000212 0.000000700 0.000000168 15 6 -0.000000555 0.000000795 -0.000000057 16 6 0.000000151 0.000000324 0.000000121 17 6 -0.000000097 0.000000215 0.000000121 18 6 -0.000000162 -0.000000082 -0.000000212 19 6 -0.000000486 -0.000001720 -0.000001066 20 6 -0.000000197 -0.000000555 -0.000000267 21 6 -0.000000087 -0.000000676 -0.000000304 22 6 -0.000000002 -0.000001168 -0.000000575 23 6 -0.000000329 -0.000001338 -0.000000750 24 6 -0.000000464 -0.000001186 -0.000000681 25 6 -0.000000347 -0.000000810 -0.000000596 26 6 -0.000000012 0.000000552 0.000000298 27 6 -0.000000192 0.000000402 0.000000059 28 6 -0.000000177 0.000000556 0.000000157 29 6 -0.000000111 0.000000997 0.000000347 30 6 0.000000124 0.000001142 0.000000512 31 6 0.000000175 0.000000921 0.000000534 32 1 0.000000978 -0.000001082 0.000000192 33 1 0.000000865 0.000000219 0.000000652 34 1 -0.000000125 -0.000000166 -0.000000164 35 1 -0.000000051 0.000000884 0.000000365 36 1 0.000000024 0.000000200 0.000000101 37 1 0.000000080 -0.000000498 -0.000000170 38 1 -0.000000026 -0.000001229 -0.000000541 39 1 -0.000000639 -0.000001350 -0.000000960 40 1 -0.000000532 -0.000000608 -0.000000608 41 1 -0.000000276 0.000000098 -0.000000168 42 1 -0.000000092 0.000001121 0.000000395 43 1 0.000000234 0.000001427 0.000000747 44 1 0.000000649 0.000000473 0.000000573 45 1 0.000000516 0.000000034 0.000000343 46 1 -0.000000776 0.000000550 -0.000000280 47 1 -0.000000757 0.000001036 -0.000000069 48 1 -0.000000636 0.000001026 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000036 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 1.59D-11 DEPred=-4.31D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.44661647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.060937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976954 6.695878 2 9 0 -1.993771 10.815508 2.800090 3 9 0 2.388015 9.358657 -0.035170 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111580 11.204815 5.090111 6 7 0 2.123533 10.932248 5.938795 7 7 0 2.689363 12.625416 4.551748 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765742 4.211889 11.969806 10 6 0 3.042721 11.808922 5.576664 11 6 0 1.465892 12.211280 4.272135 12 6 0 -0.110287 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343191 4.379383 15 6 0 -1.366633 7.119358 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691922 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115445 6.359811 10.059218 22 6 0 0.815438 5.786083 10.908557 23 6 0 2.015122 5.281609 10.386988 24 6 0 2.268594 5.359660 9.011264 25 6 0 1.327908 5.932756 8.170681 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781143 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000720 11.864050 6.076400 33 1 0 0.809905 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733964 7.070135 8.957618 37 1 0 -1.029321 6.766395 10.479668 38 1 0 0.623693 5.733497 11.974793 39 1 0 3.196899 4.968981 8.608377 40 1 0 1.518694 5.986826 7.104735 41 1 0 1.958579 8.674420 2.424221 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250791 10.109815 6.149149 46 1 0 -0.486048 6.498849 3.638393 47 1 0 -2.261364 6.517976 3.635950 48 1 0 -1.366063 7.427755 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441701 3.878010 5.595184 2.844825 0.000000 6 N 5.932550 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342716 12.683196 13.134184 9.003075 10.162470 10 C 7.212730 5.836308 6.158337 4.061087 2.081102 11 C 6.590336 4.010531 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712530 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235302 7.969155 9.163725 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722172 10.823911 6.068066 7.047814 22 C 6.069151 9.946558 11.619012 6.954012 7.956424 23 C 6.759136 10.210596 11.197443 6.756146 7.997353 24 C 6.292585 9.301221 9.891623 5.598239 7.133019 25 C 4.977816 7.982360 8.955256 4.460305 6.109936 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000483 6.911409 6.799198 4.784353 3.123217 33 H 6.770905 3.402650 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599161 6.036190 6.844078 37 H 4.418991 8.735067 11.356048 6.572374 7.302764 38 H 6.765741 10.809862 12.668615 7.976304 8.807508 39 H 7.118183 9.739668 9.728024 5.785099 7.457371 40 H 4.922083 7.360947 7.943753 3.609404 5.608196 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146269 2.310780 6.150718 3.359431 2.072049 45 H 3.494609 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177863 11.268256 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037033 2.305437 7.755985 7.346719 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245460 10.393323 6.482125 1.162500 9.107801 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549663 8.800964 3.730699 4.829857 7.730467 22 C 7.272734 9.523502 4.875029 3.508366 8.346525 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365127 8.535545 4.248332 3.508817 7.347702 25 C 5.532563 7.729290 2.867773 4.830918 6.648221 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904155 6.285843 30 C 5.905937 5.406414 6.683359 13.777530 6.192898 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358958 9.661419 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901050 8.926662 3.349461 7.712913 8.201039 37 H 6.922019 9.126717 4.072056 5.633705 8.126996 38 H 8.106158 10.337655 5.833586 3.491101 9.148691 39 H 6.621128 8.679564 4.888206 3.492273 7.483305 40 H 5.116879 7.208265 2.520879 5.645223 6.209224 41 H 4.180578 4.546514 4.919687 10.691034 4.575846 42 H 7.111249 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445078 14.691178 6.961552 44 H 3.259875 3.955162 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635317 6.960767 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739108 48 H 6.076570 6.932350 4.175691 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782704 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375943 8.958930 8.918264 8.913415 9.256375 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380373 6.405413 6.522578 6.142141 6.763101 22 C 9.260040 7.483836 7.588113 7.339693 7.878682 23 C 9.258154 7.670880 7.619602 7.537169 7.927583 24 C 8.369490 6.824749 6.587487 6.593315 6.867887 25 C 7.391722 5.626515 5.332385 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625910 6.561955 6.816663 6.309084 7.040213 38 H 10.099599 8.346814 8.550948 8.270920 8.856915 39 H 8.616860 7.279918 6.927673 7.069044 7.210601 40 H 6.838877 5.136552 4.613827 4.607243 4.787280 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545368 12.896815 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769540 7.948960 7.063353 8.907668 7.160203 33 H 5.721093 7.615801 7.214209 11.288836 8.079673 34 H 2.422264 4.169643 3.154445 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132745 5.001089 9.872151 6.121536 45 H 2.554505 3.921220 3.532263 8.118614 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029658 9.069744 9.021349 7.911985 6.702078 27 C 8.692665 9.599121 9.350886 8.127894 7.044134 28 C 10.075418 10.981994 10.709315 9.464471 8.405339 29 C 10.838689 11.844915 11.698453 10.508242 9.367752 30 C 10.322945 11.429218 11.445689 10.350149 9.120512 31 C 8.969663 10.099869 10.177890 9.134803 7.873271 32 H 7.943696 8.392702 8.114942 7.343077 6.834485 33 H 9.099035 10.063881 10.120574 9.215975 8.157990 34 H 5.100220 5.994684 5.839508 4.721680 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243311 9.035111 8.655635 7.380575 6.398146 42 H 11.915958 12.911124 12.735727 11.524929 10.406452 43 H 11.054718 12.213193 12.312600 11.262889 10.000608 44 H 7.088346 8.245436 8.554781 7.776751 6.540919 45 H 5.419363 6.517935 6.812137 6.091221 4.901705 46 H 6.433014 7.420053 7.299387 6.144392 4.914523 47 H 6.774094 7.930522 8.086621 7.124340 5.812842 48 H 7.825884 8.928165 8.927559 7.815995 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598575 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294784 8.305979 9.593717 10.024598 9.210831 37 H 8.335280 9.139545 10.509365 11.159042 10.518836 38 H 10.049168 10.624126 12.009221 12.842777 12.380972 39 H 8.133356 8.164128 9.446259 10.582471 10.566460 40 H 5.880849 6.106276 7.444993 8.456445 8.301218 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986981 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732268 5.437751 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754370 8.538558 5.212287 5.205248 37 H 9.142095 8.406912 9.278329 5.630274 6.814945 38 H 11.035540 9.153088 10.906465 7.019321 8.938876 39 H 9.428662 7.389115 9.489464 5.009792 8.078519 40 H 7.113426 6.462174 7.567548 2.739449 5.624336 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512084 48 H 3.062222 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305364 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801041 10.081883 7.314883 5.415152 42 H 11.087598 12.242163 13.914296 11.557619 9.474978 43 H 9.723906 11.167440 13.133733 11.531396 9.223023 44 H 6.023360 7.103433 9.054735 8.290159 6.096494 45 H 4.826313 5.526117 7.338597 6.660522 4.587293 46 H 5.802900 6.868025 8.444694 6.372232 4.036915 47 H 5.371068 6.958169 8.858626 7.544339 5.157851 48 H 6.700409 8.105635 9.917239 8.081453 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508535591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000074 0.000000644 0.000000311 2 9 0.000000359 0.000001094 0.000000679 3 9 -0.000000395 0.000000426 -0.000000072 4 8 -0.000000143 -0.000000029 -0.000000058 5 7 0.000000691 -0.000000196 0.000000441 6 7 0.000000720 -0.000000584 0.000000307 7 7 0.000000962 -0.000000539 0.000000452 8 7 -0.000000064 -0.000000057 -0.000000030 9 7 -0.000000431 -0.000002113 -0.000001147 10 6 0.000000885 -0.000000718 0.000000247 11 6 0.000000875 -0.000000010 0.000000501 12 6 0.000000535 0.000000188 0.000000324 13 6 0.000000112 0.000000242 0.000000240 14 6 -0.000000116 0.000000623 0.000000151 15 6 -0.000000661 0.000000847 -0.000000063 16 6 -0.000000384 0.000000517 0.000000054 17 6 -0.000000016 0.000000223 -0.000000011 18 6 -0.000000150 -0.000000092 -0.000000045 19 6 -0.000000357 -0.000001765 -0.000000947 20 6 -0.000000206 -0.000000491 -0.000000416 21 6 -0.000000077 -0.000000726 -0.000000381 22 6 -0.000000244 -0.000001059 -0.000000530 23 6 -0.000000283 -0.000001372 -0.000000758 24 6 -0.000000468 -0.000001140 -0.000000855 25 6 -0.000000449 -0.000000703 -0.000000570 26 6 0.000000005 0.000000581 0.000000156 27 6 -0.000000150 0.000000378 0.000000020 28 6 -0.000000230 0.000000634 0.000000059 29 6 -0.000000024 0.000000955 0.000000359 30 6 0.000000111 0.000001133 0.000000594 31 6 0.000000061 0.000000969 0.000000436 32 1 0.000000968 -0.000001126 0.000000191 33 1 0.000000913 0.000000226 0.000000705 34 1 -0.000000192 -0.000000080 -0.000000176 35 1 0.000000003 0.000000977 0.000000360 36 1 -0.000000025 0.000000208 0.000000057 37 1 0.000000092 -0.000000560 -0.000000158 38 1 -0.000000036 -0.000001260 -0.000000522 39 1 -0.000000594 -0.000001338 -0.000000959 40 1 -0.000000482 -0.000000631 -0.000000568 41 1 -0.000000324 0.000000116 -0.000000137 42 1 -0.000000092 0.000001122 0.000000398 43 1 0.000000235 0.000001431 0.000000740 44 1 0.000000587 0.000000444 0.000000624 45 1 0.000000495 0.000000042 0.000000352 46 1 -0.000000722 0.000000550 -0.000000264 47 1 -0.000000736 0.000001025 -0.000000074 48 1 -0.000000636 0.000000995 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 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= 4.09D-12 DEPred=-8.06D-12 R=-5.08D-01 Trust test=-5.08D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.45168178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 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-3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57805 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97793 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 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0.00000 0.00000 0.00000 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86643 0.00000 0.00000 0.00000 0.00000 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10477 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87562 0.00000 0.00000 0.00002 0.00002 2.87564 D74 -0.26699 0.00000 0.00000 0.00002 0.00002 -0.26698 D75 -0.28152 0.00000 0.00000 0.00002 0.00002 -0.28150 D76 2.85905 0.00000 0.00000 0.00002 0.00002 2.85906 D77 3.13089 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 -0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.357761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932242 5.938792 7 7 0 2.689373 12.625406 4.551743 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211900 11.969811 10 6 0 3.042731 11.808912 5.576658 11 6 0 1.465899 12.211274 4.272132 12 6 0 -0.110283 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359789 10.059216 22 6 0 0.815426 5.786064 10.908556 23 6 0 2.015123 5.281615 10.386991 24 6 0 2.268605 5.359688 9.011271 25 6 0 1.327919 5.932780 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864037 6.076392 33 1 0 0.809912 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029343 6.766353 10.479663 38 1 0 0.623672 5.733461 11.974789 39 1 0 3.196920 4.969027 8.608387 40 1 0 1.518713 5.986866 7.104743 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461075 10.822338 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084260 4.839888 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498850 3.638391 47 1 0 -2.261370 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162463 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823920 6.068074 7.047829 22 C 6.069150 9.946561 11.619021 6.954019 7.956435 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301214 9.891621 5.598231 7.132999 25 C 4.977818 7.982352 8.955253 4.460297 6.109915 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402649 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735078 11.356062 6.572388 7.302793 38 H 6.765739 10.809869 12.668628 7.976314 8.807528 39 H 7.118185 9.739657 9.728017 5.785086 7.457339 40 H 4.922086 7.360935 7.943743 3.609384 5.608160 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955388 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245453 10.393315 6.482126 1.162500 9.107792 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549681 8.800982 3.730700 4.829858 7.730486 22 C 7.272748 9.523516 4.875030 3.508366 8.346540 23 C 7.192204 9.404042 5.085669 2.591194 8.173181 24 C 6.365102 8.535520 4.248331 3.508818 7.347675 25 C 5.532538 7.729266 2.867771 4.830918 6.648195 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661408 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138147 36 H 6.901057 8.926670 3.349461 7.712915 8.201047 37 H 6.922053 9.126751 4.072059 5.633705 8.127032 38 H 8.106181 10.337680 5.833588 3.491102 9.148717 39 H 6.621088 8.679523 4.888204 3.492273 7.483261 40 H 5.116835 7.208223 2.520876 5.645223 6.209179 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635316 6.960764 2.985409 9.629148 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669198 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375936 8.958926 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380388 6.405424 6.522585 6.142143 6.763099 22 C 9.260052 7.483843 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619602 7.537170 7.927587 24 C 8.369469 6.824733 6.587479 6.593315 6.867895 25 C 7.391701 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668803 37 H 8.625940 6.561978 6.816677 6.309088 7.040209 38 H 10.099620 8.346827 8.550957 8.270923 8.856913 39 H 8.616826 7.279894 6.927660 7.069042 7.210612 40 H 6.838840 5.136524 4.613811 4.607241 4.787292 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063355 8.907659 7.160202 33 H 5.721093 7.615806 7.214210 11.288830 8.079672 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532263 8.118608 4.475734 46 H 2.763839 4.791491 4.182293 8.565367 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911979 6.702072 27 C 8.692673 9.599129 9.350889 8.127890 7.044129 28 C 10.075427 10.982002 10.709318 9.464468 8.405335 29 C 10.838697 11.844922 11.698455 10.508238 9.367748 30 C 10.322951 11.429224 11.445689 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873264 32 H 7.943716 8.392719 8.114935 7.343046 6.834457 33 H 9.099048 10.063891 10.120569 9.215956 8.157972 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035119 8.655638 7.380571 6.398141 42 H 11.915966 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088355 8.245442 8.554777 7.776736 6.540903 45 H 5.419374 6.517942 6.812132 6.091204 4.901686 46 H 6.433014 7.420055 7.299394 6.144402 4.914533 47 H 6.774088 7.930518 8.086624 7.124349 5.812852 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083367 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509379 11.159055 10.518848 38 H 10.049178 10.624137 12.009233 12.842787 12.380981 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851140 8.754379 8.538563 5.212289 5.205248 37 H 9.142107 8.406951 9.278356 5.630287 6.814949 38 H 11.035548 9.153118 10.906484 7.019330 8.938878 39 H 9.428651 7.389065 9.489433 5.009780 8.078516 40 H 7.113414 6.462125 7.567515 2.739430 5.624332 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025011 46 H 4.245929 7.406775 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801056 10.081895 7.314873 5.415139 42 H 11.087599 12.242176 13.914306 11.557611 9.474968 43 H 9.723906 11.167451 13.133741 11.531386 9.223013 44 H 6.023363 7.103453 9.054746 8.290136 6.096469 45 H 4.826319 5.526141 7.338611 6.660496 4.587263 46 H 5.802898 6.868022 8.444693 6.372246 4.036931 47 H 5.371061 6.958157 8.858618 7.544354 5.157869 48 H 6.700406 8.105633 9.917238 8.081463 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509152621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000010 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3162 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3101 756. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 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 -0.000000066 0.000000702 0.000000214 2 9 0.000000280 0.000001129 0.000000674 3 9 -0.000000364 0.000000432 -0.000000095 4 8 -0.000000141 -0.000000018 -0.000000139 5 7 0.000000667 -0.000000063 0.000000324 6 7 0.000000709 -0.000000571 0.000000203 7 7 0.000001023 -0.000000434 0.000000482 8 7 -0.000000309 0.000000123 -0.000000179 9 7 -0.000000470 -0.000002083 -0.000001178 10 6 0.000000941 -0.000000776 0.000000325 11 6 0.000000849 -0.000000159 0.000000561 12 6 0.000000426 0.000000161 0.000000435 13 6 -0.000000037 0.000000432 0.000000055 14 6 -0.000000203 0.000000671 0.000000167 15 6 -0.000000565 0.000000807 -0.000000065 16 6 0.000000037 0.000000360 0.000000109 17 6 -0.000000081 0.000000222 0.000000101 18 6 -0.000000093 -0.000000107 -0.000000204 19 6 -0.000000348 -0.000001794 -0.000000948 20 6 -0.000000222 -0.000000531 -0.000000335 21 6 -0.000000050 -0.000000705 -0.000000268 22 6 -0.000000056 -0.000001140 -0.000000554 23 6 -0.000000434 -0.000001281 -0.000000816 24 6 -0.000000465 -0.000001177 -0.000000746 25 6 -0.000000342 -0.000000805 -0.000000578 26 6 0.000000012 0.000000547 0.000000262 27 6 -0.000000269 0.000000430 0.000000100 28 6 -0.000000210 0.000000575 0.000000159 29 6 -0.000000084 0.000000979 0.000000342 30 6 0.000000104 0.000001151 0.000000525 31 6 0.000000299 0.000000851 0.000000532 32 1 0.000000976 -0.000001088 0.000000194 33 1 0.000000891 0.000000210 0.000000685 34 1 -0.000000132 -0.000000177 -0.000000134 35 1 -0.000000031 0.000000881 0.000000376 36 1 -0.000000009 0.000000194 0.000000126 37 1 0.000000061 -0.000000506 -0.000000165 38 1 -0.000000025 -0.000001240 -0.000000554 39 1 -0.000000626 -0.000001344 -0.000000956 40 1 -0.000000520 -0.000000607 -0.000000607 41 1 -0.000000276 0.000000099 -0.000000171 42 1 -0.000000095 0.000001124 0.000000396 43 1 0.000000229 0.000001434 0.000000738 44 1 0.000000670 0.000000462 0.000000602 45 1 0.000000516 0.000000037 0.000000350 46 1 -0.000000779 0.000000550 -0.000000282 47 1 -0.000000751 0.000001033 -0.000000072 48 1 -0.000000637 0.000001012 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000027 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= 5.00D-12 DEPred=-4.36D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.01457976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 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0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.774212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976954 6.695878 2 9 0 -1.993771 10.815509 2.800091 3 9 0 2.388014 9.358656 -0.035171 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111582 11.204815 5.090110 6 7 0 2.123535 10.932248 5.938794 7 7 0 2.689364 12.625415 4.551746 8 7 0 -0.489882 7.380822 6.490543 9 7 0 3.765741 4.211890 11.969807 10 6 0 3.042723 11.808921 5.576661 11 6 0 1.465893 12.211279 4.272134 12 6 0 -0.110286 10.434041 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366634 7.119359 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980459 4.691923 11.259663 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115447 6.359806 10.059217 22 6 0 0.815435 5.786078 10.908557 23 6 0 2.015122 5.281610 10.386988 24 6 0 2.268596 5.359666 9.011266 25 6 0 1.327910 5.932761 8.170682 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185956 9.288724 1.978980 28 6 0 1.300805 9.718924 0.666420 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000722 11.864049 6.076397 33 1 0 0.809906 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977883 4.142841 36 1 0 -2.733964 7.070135 8.957617 37 1 0 -1.029326 6.766386 10.479667 38 1 0 0.623688 5.733489 11.974792 39 1 0 3.196903 4.968990 8.608380 40 1 0 1.518698 5.986834 7.104737 41 1 0 1.958578 8.674419 2.424220 42 1 0 0.461079 10.822337 -0.974528 43 1 0 -1.567675 11.481683 0.370863 44 1 0 -0.941768 11.084259 4.839887 45 1 0 -0.250789 10.109815 6.149149 46 1 0 -0.486049 6.498849 3.638393 47 1 0 -2.261365 6.517977 3.635951 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792784 0.000000 5 N 5.441702 3.878010 5.595184 2.844826 0.000000 6 N 5.932551 5.178541 6.183397 3.081119 1.348558 7 N 7.627045 5.317500 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134186 9.003076 10.162470 10 C 7.212732 5.836307 6.158336 4.061087 2.081102 11 C 6.590336 4.010530 5.247918 3.810312 1.344467 12 C 4.083889 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712529 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920376 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235304 7.969155 9.163725 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722173 10.823913 6.068068 7.047818 22 C 6.069151 9.946558 11.619014 6.954014 7.956427 23 C 6.759136 10.210596 11.197444 6.756147 7.997353 24 C 6.292586 9.301220 9.891623 5.598237 7.133016 25 C 4.977817 7.982358 8.955255 4.460304 6.109933 26 C 5.261050 2.372395 3.624049 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000484 6.911408 6.799197 4.784354 3.123217 33 H 6.770905 3.402649 5.061327 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036190 6.844079 37 H 4.418991 8.735069 11.356051 6.572377 7.302771 38 H 6.765740 10.809864 12.668618 7.976306 8.807514 39 H 7.118184 9.739666 9.728023 5.785097 7.457366 40 H 4.922084 7.360945 7.943751 3.609400 5.608189 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146269 2.310780 6.150719 3.359431 2.072050 45 H 3.494610 3.840856 6.765599 2.718808 2.043684 46 H 4.204258 4.648605 5.471179 2.622918 5.177453 47 H 3.462107 4.386234 6.569879 3.940319 5.954645 48 H 4.608889 3.467645 4.877598 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432129 0.000000 9 N 9.177863 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357252 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031006 8.037034 2.305437 7.755985 7.346721 18 C 5.243598 7.367130 1.377548 6.858367 6.549689 19 C 8.245461 10.393324 6.482126 1.162500 9.107802 20 C 5.632266 7.869116 2.461145 5.389698 6.856536 21 C 6.549669 8.800969 3.730699 4.829857 7.730473 22 C 7.272739 9.523506 4.875029 3.508366 8.346530 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365124 8.535542 4.248332 3.508817 7.347699 25 C 5.532559 7.729287 2.867773 4.830918 6.648217 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472383 5.046935 6.526384 12.812880 5.613630 29 C 6.164077 5.500204 7.201682 13.904156 6.285843 30 C 5.905937 5.406413 6.683359 13.777531 6.192897 31 C 4.901068 4.857244 5.358595 12.559021 5.422565 32 H 2.100242 2.150325 6.358959 9.661420 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901052 8.926664 3.349461 7.712913 8.201041 37 H 6.922028 9.126726 4.072057 5.633705 8.127005 38 H 8.106165 10.337663 5.833587 3.491101 9.148699 39 H 6.621122 8.679557 4.888206 3.492273 7.483298 40 H 5.116871 7.208257 2.520879 5.645223 6.209216 41 H 4.180578 4.546514 4.919688 10.691036 4.575846 42 H 7.111249 6.225436 8.275000 14.905523 7.110296 43 H 6.702892 6.075384 7.445077 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964755 4.116326 45 H 2.521520 4.186220 2.760637 9.208588 3.749924 46 H 5.635318 6.960767 2.985406 9.629142 6.663782 47 H 6.634472 7.915125 3.468623 10.540266 7.739109 48 H 6.076571 6.932350 4.175691 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782704 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375943 8.958930 8.918264 8.913416 9.256376 20 C 7.387263 5.359609 5.275726 4.929671 5.473851 21 C 8.380377 6.405416 6.522580 6.142142 6.763100 22 C 9.260044 7.483838 7.588115 7.339693 7.878682 23 C 9.258154 7.670880 7.619602 7.537170 7.927584 24 C 8.369487 6.824746 6.587485 6.593315 6.867889 25 C 7.391719 5.626512 5.332383 5.231775 5.558146 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619713 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860490 5.904853 34 H 4.399752 2.662406 1.921862 2.469287 3.061162 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125510 5.740499 5.870766 4.948528 5.668805 37 H 8.625917 6.561960 6.816666 6.309085 7.040211 38 H 10.099605 8.346817 8.550950 8.270920 8.856914 39 H 8.616854 7.279913 6.927671 7.069043 7.210603 40 H 6.838870 5.136546 4.613824 4.607243 4.787283 41 H 4.020809 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229712 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845201 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948962 7.063355 8.907670 7.160205 33 H 5.721093 7.615802 7.214210 11.288836 8.079673 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264160 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132745 5.001088 9.872150 6.121535 45 H 2.554505 3.921220 3.532263 8.118613 4.475736 46 H 2.763839 4.791492 4.182291 8.565362 5.077940 47 H 2.689289 4.480352 4.393033 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069745 9.021349 7.911984 6.702077 27 C 8.692667 9.599123 9.350887 8.127894 7.044133 28 C 10.075420 10.981996 10.709316 9.464471 8.405339 29 C 10.838691 11.844917 11.698454 10.508242 9.367752 30 C 10.322946 11.429219 11.445689 10.350148 9.120511 31 C 8.969664 10.099870 10.177890 9.134802 7.873270 32 H 7.943702 8.392708 8.114943 7.343073 6.834481 33 H 9.099038 10.063884 10.120574 9.215972 8.157987 34 H 5.100221 5.994686 5.839508 4.721678 3.527337 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928262 4.248906 5.272167 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243313 9.035113 8.655636 7.380574 6.398145 42 H 11.915960 12.911126 12.735728 11.524928 10.406451 43 H 11.054719 12.213195 12.312600 11.262888 10.000607 44 H 7.088348 8.245437 8.554780 7.776748 6.540915 45 H 5.419366 6.517937 6.812136 6.091218 4.901701 46 H 6.433014 7.420053 7.299388 6.144394 4.914525 47 H 6.774092 7.930521 8.086621 7.124341 5.812844 48 H 7.825884 8.928165 8.927560 7.815997 6.534530 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149598 3.674746 4.083369 4.072522 3.594072 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335283 9.139549 10.509368 11.159045 10.518839 38 H 10.049170 10.624128 12.009224 12.842779 12.380974 39 H 8.133354 8.164126 9.446258 10.582470 10.566458 40 H 5.880847 6.106274 7.444991 8.456443 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851139 8.754373 8.538558 5.212287 5.205248 37 H 9.142097 8.406922 9.278335 5.630277 6.814946 38 H 11.035542 9.153097 10.906470 7.019324 8.938877 39 H 9.428660 7.389107 9.489458 5.009790 8.078518 40 H 7.113424 6.462165 7.567542 2.739445 5.624335 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839485 6.929728 6.060680 43 H 2.135774 7.981627 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406778 6.246590 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870174 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456568 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472513 0.000000 41 H 8.202376 8.801045 10.081886 7.314881 5.415150 42 H 11.087598 12.242166 13.914299 11.557618 9.474976 43 H 9.723906 11.167442 13.133734 11.531395 9.223021 44 H 6.023360 7.103437 9.054737 8.290154 6.096489 45 H 4.826314 5.526122 7.338600 6.660516 4.587287 46 H 5.802900 6.868025 8.444693 6.372235 4.036919 47 H 5.371067 6.958166 8.858624 7.544342 5.157854 48 H 6.700409 8.105634 9.917238 8.081455 5.697077 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490490 6.392858 6.056014 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508440839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000007 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000020 0.000000645 0.000000332 2 9 0.000000327 0.000001107 0.000000689 3 9 -0.000000419 0.000000432 -0.000000050 4 8 -0.000000109 -0.000000035 -0.000000086 5 7 0.000000692 -0.000000219 0.000000451 6 7 0.000000730 -0.000000572 0.000000276 7 7 0.000000997 -0.000000509 0.000000465 8 7 -0.000000055 -0.000000066 0.000000007 9 7 -0.000000409 -0.000002122 -0.000001128 10 6 0.000000854 -0.000000748 0.000000257 11 6 0.000000897 -0.000000024 0.000000510 12 6 0.000000516 0.000000198 0.000000348 13 6 0.000000115 0.000000265 0.000000276 14 6 -0.000000134 0.000000624 0.000000116 15 6 -0.000000635 0.000000832 -0.000000060 16 6 -0.000000309 0.000000500 0.000000069 17 6 0.000000012 0.000000206 0.000000008 18 6 -0.000000210 -0.000000070 -0.000000077 19 6 -0.000000453 -0.000001714 -0.000001037 20 6 -0.000000208 -0.000000504 -0.000000380 21 6 -0.000000083 -0.000000710 -0.000000409 22 6 -0.000000197 -0.000001089 -0.000000541 23 6 -0.000000247 -0.000001387 -0.000000731 24 6 -0.000000456 -0.000001148 -0.000000808 25 6 -0.000000460 -0.000000710 -0.000000557 26 6 -0.000000014 0.000000563 0.000000239 27 6 -0.000000072 0.000000355 -0.000000035 28 6 -0.000000222 0.000000638 0.000000035 29 6 -0.000000044 0.000000950 0.000000389 30 6 0.000000145 0.000001132 0.000000534 31 6 0.000000019 0.000001021 0.000000398 32 1 0.000000972 -0.000001119 0.000000188 33 1 0.000000884 0.000000234 0.000000673 34 1 -0.000000201 -0.000000091 -0.000000168 35 1 -0.000000028 0.000000976 0.000000355 36 1 0.000000003 0.000000215 0.000000025 37 1 0.000000097 -0.000000565 -0.000000164 38 1 -0.000000040 -0.000001265 -0.000000521 39 1 -0.000000596 -0.000001328 -0.000000957 40 1 -0.000000484 -0.000000617 -0.000000571 41 1 -0.000000312 0.000000106 -0.000000134 42 1 -0.000000095 0.000001118 0.000000414 43 1 0.000000242 0.000001424 0.000000754 44 1 0.000000582 0.000000456 0.000000602 45 1 0.000000495 0.000000023 0.000000359 46 1 -0.000000725 0.000000550 -0.000000261 47 1 -0.000000746 0.000001032 -0.000000067 48 1 -0.000000637 0.000001011 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000615 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 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= -2.27D-12 DEPred=-2.77D-12 R= 8.20D-01 Trust test= 8.20D-01 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.07021193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -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 0.000017 0.000004 NO Predicted change in Energy=-6.608567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695878 2 9 0 -1.993768 10.815515 2.800096 3 9 0 2.388005 9.358649 -0.035177 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111589 11.204811 5.090109 6 7 0 2.123543 10.932240 5.938791 7 7 0 2.689376 12.625403 4.551740 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211903 11.969812 10 6 0 3.042734 11.808909 5.576655 11 6 0 1.465903 12.211272 4.272131 12 6 0 -0.110281 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366641 7.119363 3.456406 16 6 0 -1.476257 7.894442 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691933 11.259667 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115463 6.359778 10.059215 22 6 0 0.815420 5.786054 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268610 5.359700 9.011273 25 6 0 1.327923 5.932791 8.170688 26 6 0 0.069553 9.646427 2.735329 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666416 29 6 0 0.337345 10.504868 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438533 2.108587 32 1 0 4.000734 11.864033 6.076389 33 1 0 0.809916 12.608170 3.509856 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977890 4.142844 36 1 0 -2.733969 7.070128 8.957614 37 1 0 -1.029354 6.766333 10.479661 38 1 0 0.623662 5.733443 11.974787 39 1 0 3.196929 4.969048 8.608391 40 1 0 1.518722 5.986885 7.104746 41 1 0 1.958573 8.674413 2.424215 42 1 0 0.461073 10.822337 -0.974529 43 1 0 -1.567676 11.481689 0.370867 44 1 0 -0.941761 11.084260 4.839889 45 1 0 -0.250783 10.109814 6.149149 46 1 0 -0.486057 6.498851 3.638391 47 1 0 -2.261372 6.517982 3.635955 48 1 0 -1.366074 7.427759 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441709 3.878009 5.595186 2.844825 0.000000 6 N 5.932559 5.178541 6.183399 3.081119 1.348558 7 N 7.627052 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342716 12.683193 13.134189 9.003075 10.162461 10 C 7.212739 5.836307 6.158337 4.061085 2.081102 11 C 6.590344 4.010530 5.247917 3.810310 1.344467 12 C 4.083896 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712524 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920382 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722180 10.823924 6.068078 7.047837 22 C 6.069150 9.946564 11.619024 6.954022 7.956441 23 C 6.759137 10.210594 11.197448 6.756147 7.997347 24 C 6.292587 9.301211 9.891619 5.598228 7.132990 25 C 4.977818 7.982349 8.955250 4.460292 6.109907 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000492 6.911407 6.799198 4.784351 3.123217 33 H 6.770912 3.402649 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844086 37 H 4.418988 8.735084 11.356068 6.572395 7.302808 38 H 6.765738 10.809873 12.668633 7.976319 8.807538 39 H 7.118186 9.739651 9.728012 5.785079 7.457324 40 H 4.922087 7.360929 7.943737 3.609375 5.608143 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146275 2.310779 6.150720 3.359431 2.072050 45 H 3.494618 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462098 4.386235 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177852 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031013 8.037041 2.305437 7.755986 7.346728 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245451 10.393313 6.482126 1.162500 9.107791 20 C 5.632264 7.869114 2.461145 5.389698 6.856535 21 C 6.549691 8.800992 3.730701 4.829857 7.730496 22 C 7.272755 9.523524 4.875031 3.508366 8.346548 23 C 7.192203 9.404040 5.085669 2.591194 8.173180 24 C 6.365092 8.535510 4.248330 3.508817 7.347664 25 C 5.532528 7.729256 2.867770 4.830918 6.648184 26 C 4.016761 4.363156 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472385 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661405 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901060 8.926673 3.349461 7.712916 8.201051 37 H 6.922070 9.126769 4.072061 5.633705 8.127050 38 H 8.106194 10.337694 5.833589 3.491102 9.148732 39 H 6.621071 8.679505 4.888203 3.492273 7.483241 40 H 5.116815 7.208203 2.520875 5.645222 6.209158 41 H 4.180580 4.546511 4.919689 10.691038 4.575845 42 H 7.111250 6.225434 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208581 3.749924 46 H 5.635317 6.960763 2.985411 9.629150 6.663779 47 H 6.634472 7.915123 3.468625 10.540271 7.739107 48 H 6.076572 6.932348 4.175694 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811488 3.912241 4.669197 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918263 8.913416 9.256381 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380396 6.405430 6.522589 6.142144 6.763098 22 C 9.260058 7.483848 7.588122 7.339696 7.878682 23 C 9.258147 7.670875 7.619602 7.537171 7.927588 24 C 8.369460 6.824727 6.587475 6.593314 6.867898 25 C 7.391692 5.626492 5.332372 5.231773 5.558155 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125518 5.740505 5.870769 4.948528 5.668801 37 H 8.625955 6.561989 6.816684 6.309090 7.040207 38 H 10.099631 8.346835 8.550962 8.270924 8.856912 39 H 8.616810 7.279884 6.927654 7.069040 7.210615 40 H 6.838823 5.136511 4.613803 4.607240 4.787297 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769541 7.948970 7.063356 8.907657 7.160203 33 H 5.721094 7.615808 7.214211 11.288828 8.079672 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603784 2.939299 37 H 4.825907 2.737477 2.728302 4.581501 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866040 44 H 3.376299 5.132750 5.001089 9.872144 6.121533 45 H 2.554505 3.921227 3.532264 8.118606 4.475734 46 H 2.763839 4.791490 4.182293 8.565369 5.077944 47 H 2.689287 4.480345 4.393032 9.430390 5.579093 48 H 3.434350 5.703660 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029670 9.069753 9.021350 7.911976 6.702068 27 C 8.692677 9.599132 9.350889 8.127887 7.044126 28 C 10.075430 10.982005 10.709319 9.464465 8.405332 29 C 10.838700 11.844925 11.698455 10.508236 9.367745 30 C 10.322954 11.429226 11.445690 10.350141 9.120503 31 C 8.969673 10.099877 10.177890 9.134794 7.873261 32 H 7.943727 8.392728 8.114934 7.343034 6.834445 33 H 9.099056 10.063898 10.120568 9.215948 8.157964 34 H 5.100231 5.994693 5.839509 4.721670 3.527327 35 H 6.800814 8.069978 8.397360 7.540807 6.166300 36 H 2.928258 4.248904 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243323 9.035123 8.655639 7.380568 6.398138 42 H 11.915969 12.911134 12.735729 11.524923 10.406445 43 H 11.054726 12.213201 12.312599 11.262880 10.000599 44 H 7.088360 8.245446 8.554775 7.776730 6.540896 45 H 5.419381 6.517947 6.812131 6.091197 4.901678 46 H 6.433013 7.420055 7.299396 6.144406 4.914537 47 H 6.774085 7.930516 8.086625 7.124353 5.812857 48 H 7.825883 8.928167 8.927566 7.816006 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415525 7.178348 7.192350 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335300 9.139566 10.509385 11.159061 10.518854 38 H 10.049182 10.624142 12.009238 12.842792 12.380985 39 H 8.133339 8.164113 9.446246 10.582458 10.566444 40 H 5.880829 6.106257 7.444977 8.456429 8.301201 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754383 8.538565 5.212290 5.205248 37 H 9.142113 8.406970 9.278370 5.630293 6.814952 38 H 11.035553 9.153134 10.906494 7.019335 8.938880 39 H 9.428646 7.389043 9.489419 5.009775 8.078514 40 H 7.113408 6.462103 7.567500 2.739420 5.624331 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958001 4.839484 6.929729 6.060678 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638700 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305349 0.000000 38 H 4.707839 2.456567 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763604 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801062 10.081901 7.314868 5.415132 42 H 11.087599 12.242182 13.914311 11.557606 9.474962 43 H 9.723906 11.167457 13.133745 11.531381 9.223007 44 H 6.023365 7.103464 9.054753 8.290126 6.096457 45 H 4.826322 5.526153 7.338619 6.660485 4.587249 46 H 5.802897 6.868020 8.444692 6.372251 4.036938 47 H 5.371059 6.958151 8.858614 7.544360 5.157877 48 H 6.700404 8.105632 9.917238 8.081466 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509132160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000065 0.000000706 0.000000182 2 9 0.000000351 0.000001101 0.000000627 3 9 -0.000000341 0.000000430 -0.000000119 4 8 -0.000000170 -0.000000018 -0.000000107 5 7 0.000000705 -0.000000071 0.000000340 6 7 0.000000637 -0.000000560 0.000000133 7 7 0.000001062 -0.000000404 0.000000493 8 7 -0.000000450 0.000000210 -0.000000342 9 7 -0.000000514 -0.000002051 -0.000001218 10 6 0.000000956 -0.000000776 0.000000339 11 6 0.000000818 -0.000000212 0.000000600 12 6 0.000000433 0.000000174 0.000000477 13 6 -0.000000058 0.000000422 0.000000029 14 6 -0.000000244 0.000000696 0.000000233 15 6 -0.000000546 0.000000799 -0.000000062 16 6 0.000000217 0.000000313 0.000000128 17 6 -0.000000148 0.000000219 0.000000149 18 6 -0.000000082 -0.000000107 -0.000000205 19 6 -0.000000230 -0.000001877 -0.000000836 20 6 -0.000000184 -0.000000568 -0.000000258 21 6 -0.000000095 -0.000000670 -0.000000300 22 6 -0.000000117 -0.000001116 -0.000000533 23 6 -0.000000432 -0.000001278 -0.000000833 24 6 -0.000000456 -0.000001172 -0.000000823 25 6 -0.000000352 -0.000000808 -0.000000611 26 6 0.000000010 0.000000566 0.000000239 27 6 -0.000000296 0.000000436 0.000000138 28 6 -0.000000160 0.000000524 0.000000219 29 6 -0.000000116 0.000001014 0.000000299 30 6 0.000000070 0.000001153 0.000000562 31 6 0.000000261 0.000000852 0.000000610 32 1 0.000000984 -0.000001081 0.000000194 33 1 0.000000882 0.000000212 0.000000669 34 1 -0.000000107 -0.000000170 -0.000000167 35 1 -0.000000027 0.000000852 0.000000374 36 1 0.000000004 0.000000187 0.000000144 37 1 0.000000079 -0.000000495 -0.000000167 38 1 -0.000000015 -0.000001235 -0.000000522 39 1 -0.000000619 -0.000001363 -0.000000953 40 1 -0.000000534 -0.000000609 -0.000000602 41 1 -0.000000277 0.000000107 -0.000000186 42 1 -0.000000089 0.000001128 0.000000372 43 1 0.000000229 0.000001436 0.000000732 44 1 0.000000679 0.000000461 0.000000586 45 1 0.000000526 0.000000048 0.000000331 46 1 -0.000000793 0.000000550 -0.000000290 47 1 -0.000000752 0.000001033 -0.000000076 48 1 -0.000000637 0.000001012 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000618 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 0.000000047 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= -4.55D-13 DEPred=-6.61D-12 R= 6.88D-02 Trust test= 6.88D-02 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.28854174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.018505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993771 10.815508 2.800090 3 9 0 2.388016 9.358658 -0.035169 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111580 11.204815 5.090111 6 7 0 2.123533 10.932249 5.938795 7 7 0 2.689362 12.625417 4.551749 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765741 4.211888 11.969806 10 6 0 3.042721 11.808923 5.576664 11 6 0 1.465891 12.211280 4.272135 12 6 0 -0.110287 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343191 4.379383 15 6 0 -1.366633 7.119358 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691921 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115444 6.359813 10.059218 22 6 0 0.815439 5.786085 10.908557 23 6 0 2.015122 5.281609 10.386988 24 6 0 2.268593 5.359658 9.011264 25 6 0 1.327907 5.932754 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000720 11.864051 6.076400 33 1 0 0.809904 12.608176 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733964 7.070135 8.957618 37 1 0 -1.029319 6.766399 10.479668 38 1 0 0.623694 5.733501 11.974793 39 1 0 3.196897 4.968977 8.608377 40 1 0 1.518692 5.986823 7.104734 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822338 -0.974528 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250791 10.109815 6.149149 46 1 0 -0.486048 6.498848 3.638393 47 1 0 -2.261364 6.517976 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441701 3.878010 5.595184 2.844825 0.000000 6 N 5.932550 5.178542 6.183396 3.081119 1.348558 7 N 7.627043 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342716 12.683196 13.134185 9.003076 10.162471 10 C 7.212730 5.836308 6.158336 4.061087 2.081102 11 C 6.590335 4.010531 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163725 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722171 10.823911 6.068065 7.047813 22 C 6.069151 9.946557 11.619012 6.954012 7.956423 23 C 6.759136 10.210596 11.197443 6.756147 7.997354 24 C 6.292585 9.301222 9.891624 5.598239 7.133021 25 C 4.977816 7.982360 8.955257 4.460306 6.109938 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684737 3.674167 32 H 8.000483 6.911409 6.799198 4.784354 3.123217 33 H 6.770905 3.402650 5.061327 4.301730 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844078 37 H 4.418991 8.735066 11.356047 6.572373 7.302762 38 H 6.765741 10.809861 12.668615 7.976303 8.807507 39 H 7.118183 9.739669 9.728026 5.785101 7.457374 40 H 4.922083 7.360948 7.943754 3.609406 5.608199 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146269 2.310780 6.150718 3.359431 2.072049 45 H 3.494609 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177454 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268258 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031005 8.037033 2.305437 7.755985 7.346719 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245461 10.393324 6.482126 1.162500 9.107802 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549662 8.800963 3.730699 4.829858 7.730466 22 C 7.272733 9.523501 4.875029 3.508366 8.346524 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365129 8.535547 4.248332 3.508818 7.347705 25 C 5.532565 7.729292 2.867773 4.830918 6.648223 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661420 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901050 8.926662 3.349461 7.712913 8.201039 37 H 6.922016 9.126714 4.072056 5.633706 8.126993 38 H 8.106156 10.337653 5.833586 3.491101 9.148689 39 H 6.621132 8.679567 4.888206 3.492273 7.483309 40 H 5.116882 7.208269 2.520880 5.645223 6.209228 41 H 4.180578 4.546514 4.919687 10.691035 4.575845 42 H 7.111249 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955162 4.079744 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635317 6.960768 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913416 9.256375 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380371 6.405412 6.522577 6.142141 6.763101 22 C 9.260039 7.483835 7.588113 7.339693 7.878682 23 C 9.258154 7.670880 7.619602 7.537169 7.927583 24 C 8.369492 6.824750 6.587487 6.593316 6.867887 25 C 7.391724 5.626516 5.332385 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625907 6.561953 6.816662 6.309084 7.040213 38 H 10.099597 8.346812 8.550947 8.270920 8.856915 39 H 8.616863 7.279920 6.927674 7.069044 7.210601 40 H 6.838880 5.136554 4.613829 4.607244 4.787280 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948960 7.063353 8.907670 7.160203 33 H 5.721093 7.615801 7.214209 11.288836 8.079673 34 H 2.422264 4.169644 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033662 2.685930 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132745 5.001088 9.872151 6.121535 45 H 2.554505 3.921219 3.532263 8.118614 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029658 9.069743 9.021349 7.911985 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044135 28 C 10.075418 10.981993 10.709316 9.464472 8.405340 29 C 10.838689 11.844915 11.698453 10.508243 9.367753 30 C 10.322944 11.429218 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943694 8.392701 8.114943 7.343079 6.834487 33 H 9.099033 10.063880 10.120574 9.215977 8.157992 34 H 5.100219 5.994684 5.839508 4.721680 3.527340 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380575 6.398147 42 H 11.915958 12.911124 12.735727 11.524929 10.406452 43 H 11.054717 12.213193 12.312600 11.262889 10.000608 44 H 7.088345 8.245435 8.554781 7.776752 6.540919 45 H 5.419362 6.517934 6.812137 6.091222 4.901706 46 H 6.433015 7.420053 7.299387 6.144391 4.914522 47 H 6.774095 7.930523 8.086621 7.124339 5.812842 48 H 7.825884 8.928165 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178349 7.192351 33 H 3.149598 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335279 9.139544 10.509364 11.159041 10.518835 38 H 10.049167 10.624125 12.009221 12.842776 12.380971 39 H 8.133357 8.164129 9.446260 10.582473 10.566461 40 H 5.880851 6.106277 7.444995 8.456447 8.301219 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754370 8.538557 5.212287 5.205248 37 H 9.142093 8.406909 9.278326 5.630273 6.814944 38 H 11.035539 9.153086 10.906463 7.019321 8.938876 39 H 9.428663 7.389119 9.489466 5.009793 8.078519 40 H 7.113427 6.462178 7.567551 2.739451 5.624336 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958002 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869895 2.512084 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081883 7.314884 5.415154 42 H 11.087599 12.242162 13.914295 11.557620 9.474979 43 H 9.723906 11.167439 13.133732 11.531397 9.223024 44 H 6.023360 7.103431 9.054733 8.290160 6.096496 45 H 4.826313 5.526114 7.338596 6.660524 4.587296 46 H 5.802900 6.868026 8.444694 6.372232 4.036914 47 H 5.371069 6.958170 8.858627 7.544338 5.157849 48 H 6.700409 8.105635 9.917239 8.081452 5.697074 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508363671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000017 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2400 567. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000040 0.000000637 0.000000364 2 9 0.000000325 0.000001104 0.000000704 3 9 -0.000000433 0.000000432 -0.000000037 4 8 -0.000000110 -0.000000039 -0.000000080 5 7 0.000000693 -0.000000248 0.000000477 6 7 0.000000749 -0.000000575 0.000000319 7 7 0.000000971 -0.000000550 0.000000462 8 7 0.000000063 -0.000000140 0.000000115 9 7 -0.000000396 -0.000002134 -0.000001117 10 6 0.000000852 -0.000000725 0.000000236 11 6 0.000000897 0.000000031 0.000000474 12 6 0.000000543 0.000000204 0.000000307 13 6 0.000000151 0.000000209 0.000000322 14 6 -0.000000089 0.000000618 0.000000087 15 6 -0.000000669 0.000000848 -0.000000064 16 6 -0.000000475 0.000000539 0.000000056 17 6 0.000000052 0.000000217 -0.000000041 18 6 -0.000000219 -0.000000071 -0.000000055 19 6 -0.000000473 -0.000001693 -0.000001052 20 6 -0.000000220 -0.000000479 -0.000000434 21 6 -0.000000066 -0.000000727 -0.000000415 22 6 -0.000000210 -0.000001077 -0.000000543 23 6 -0.000000241 -0.000001396 -0.000000733 24 6 -0.000000463 -0.000001148 -0.000000797 25 6 -0.000000479 -0.000000688 -0.000000547 26 6 -0.000000011 0.000000564 0.000000212 27 6 -0.000000049 0.000000348 -0.000000061 28 6 -0.000000255 0.000000675 -0.000000006 29 6 -0.000000017 0.000000933 0.000000410 30 6 0.000000167 0.000001122 0.000000540 31 6 -0.000000021 0.000001041 0.000000357 32 1 0.000000963 -0.000001129 0.000000189 33 1 0.000000897 0.000000235 0.000000687 34 1 -0.000000221 -0.000000073 -0.000000171 35 1 -0.000000019 0.000001008 0.000000351 36 1 -0.000000007 0.000000221 0.000000006 37 1 0.000000101 -0.000000568 -0.000000157 38 1 -0.000000035 -0.000001262 -0.000000527 39 1 -0.000000597 -0.000001335 -0.000000958 40 1 -0.000000474 -0.000000634 -0.000000567 41 1 -0.000000321 0.000000106 -0.000000119 42 1 -0.000000097 0.000001114 0.000000425 43 1 0.000000243 0.000001422 0.000000754 44 1 0.000000557 0.000000455 0.000000614 45 1 0.000000484 0.000000023 0.000000366 46 1 -0.000000703 0.000000548 -0.000000253 47 1 -0.000000741 0.000001030 -0.000000067 48 1 -0.000000636 0.000001006 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000044 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= 2.73D-11 DEPred=-1.02D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.36967769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57805 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000016 0.000004 NO Predicted change in Energy=-6.229650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090109 6 7 0 2.123541 10.932241 5.938792 7 7 0 2.689374 12.625406 4.551743 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042731 11.808911 5.576657 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894442 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327919 5.932782 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504868 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864036 6.076391 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029346 6.766349 10.479663 38 1 0 0.623670 5.733458 11.974789 39 1 0 3.196922 4.969031 8.608388 40 1 0 1.518715 5.986870 7.104744 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822338 -0.974529 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839888 45 1 0 -0.250785 10.109814 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261370 6.517980 3.635954 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178542 6.183399 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722178 10.823921 6.068075 7.047831 22 C 6.069150 9.946562 11.619022 6.954020 7.956436 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292587 9.301213 9.891620 5.598230 7.132997 25 C 4.977818 7.982351 8.955252 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799197 4.784351 3.123217 33 H 6.770911 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735079 11.356063 6.572390 7.302796 38 H 6.765739 10.809870 12.668629 7.976315 8.807530 39 H 7.118185 9.739656 9.728016 5.785084 7.457336 40 H 4.922086 7.360934 7.943742 3.609382 5.608156 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765600 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569879 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245452 10.393314 6.482126 1.162500 9.107792 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549683 8.800984 3.730701 4.829858 7.730488 22 C 7.272749 9.523517 4.875030 3.508366 8.346541 23 C 7.192204 9.404041 5.085669 2.591194 8.173180 24 C 6.365100 8.535518 4.248330 3.508818 7.347673 25 C 5.532536 7.729264 2.867771 4.830918 6.648192 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285843 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901058 8.926670 3.349461 7.712915 8.201048 37 H 6.922056 9.126755 4.072060 5.633705 8.127036 38 H 8.106184 10.337683 5.833588 3.491102 9.148720 39 H 6.621085 8.679519 4.888204 3.492273 7.483256 40 H 5.116831 7.208219 2.520876 5.645223 6.209174 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208583 3.749924 46 H 5.635316 6.960763 2.985410 9.629148 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380389 6.405426 6.522586 6.142143 6.763099 22 C 9.260053 7.483844 7.588120 7.339695 7.878682 23 C 9.258148 7.670876 7.619602 7.537170 7.927587 24 C 8.369467 6.824732 6.587478 6.593314 6.867895 25 C 7.391699 5.626498 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099622 8.346829 8.550958 8.270923 8.856913 39 H 8.616822 7.279892 6.927659 7.069041 7.210612 40 H 6.838837 5.136522 4.613809 4.607241 4.787293 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063355 8.907658 7.160202 33 H 5.721094 7.615806 7.214211 11.288829 8.079672 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614416 9.866039 44 H 3.376299 5.132749 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532264 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599130 9.350889 8.127889 7.044129 28 C 10.075428 10.982003 10.709319 9.464467 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322952 11.429224 11.445689 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134797 7.873264 32 H 7.943718 8.392720 8.114935 7.343044 6.834454 33 H 9.099050 10.063893 10.120569 9.215954 8.157970 34 H 5.100228 5.994691 5.839508 4.721672 3.527330 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380570 6.398140 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245443 8.554776 7.776735 6.540902 45 H 5.419376 6.517943 6.812132 6.091203 4.901685 46 H 6.433014 7.420055 7.299394 6.144403 4.914534 47 H 6.774087 7.930518 8.086625 7.124350 5.812853 48 H 7.825883 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518850 38 H 10.049179 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880834 6.106262 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851140 8.754380 8.538563 5.212289 5.205248 37 H 9.142108 8.406954 9.278359 5.630288 6.814950 38 H 11.035549 9.153121 10.906486 7.019331 8.938879 39 H 9.428650 7.389060 9.489430 5.009779 8.078516 40 H 7.113413 6.462120 7.567512 2.739428 5.624332 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314872 5.415138 42 H 11.087599 12.242177 13.914308 11.557610 9.474967 43 H 9.723906 11.167453 13.133742 11.531385 9.223012 44 H 6.023364 7.103455 9.054748 8.290134 6.096467 45 H 4.826320 5.526144 7.338613 6.660494 4.587260 46 H 5.802897 6.868022 8.444693 6.372247 4.036933 47 H 5.371061 6.958155 8.858617 7.544355 5.157870 48 H 6.700405 8.105632 9.917238 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490488 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509065233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2789 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3150 1478. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000028 0.000000693 0.000000213 2 9 0.000000338 0.000001106 0.000000643 3 9 -0.000000352 0.000000431 -0.000000106 4 8 -0.000000157 -0.000000017 -0.000000120 5 7 0.000000673 -0.000000072 0.000000351 6 7 0.000000670 -0.000000567 0.000000167 7 7 0.000001044 -0.000000425 0.000000493 8 7 -0.000000358 0.000000168 -0.000000288 9 7 -0.000000439 -0.000002100 -0.000001150 10 6 0.000000944 -0.000000765 0.000000316 11 6 0.000000851 -0.000000179 0.000000572 12 6 0.000000437 0.000000176 0.000000451 13 6 -0.000000043 0.000000410 0.000000060 14 6 -0.000000220 0.000000679 0.000000198 15 6 -0.000000564 0.000000800 -0.000000061 16 6 0.000000085 0.000000349 0.000000097 17 6 -0.000000132 0.000000224 0.000000121 18 6 -0.000000117 -0.000000102 -0.000000186 19 6 -0.000000516 -0.000001694 -0.000001095 20 6 -0.000000193 -0.000000549 -0.000000297 21 6 -0.000000071 -0.000000695 -0.000000253 22 6 0.000000020 -0.000001171 -0.000000574 23 6 -0.000000329 -0.000001342 -0.000000743 24 6 -0.000000471 -0.000001190 -0.000000660 25 6 -0.000000316 -0.000000820 -0.000000594 26 6 0.000000010 0.000000557 0.000000243 27 6 -0.000000266 0.000000426 0.000000114 28 6 -0.000000183 0.000000548 0.000000183 29 6 -0.000000099 0.000000996 0.000000323 30 6 0.000000090 0.000001148 0.000000551 31 6 0.000000237 0.000000872 0.000000572 32 1 0.000000980 -0.000001085 0.000000198 33 1 0.000000885 0.000000212 0.000000679 34 1 -0.000000114 -0.000000174 -0.000000154 35 1 -0.000000025 0.000000870 0.000000377 36 1 -0.000000005 0.000000192 0.000000137 37 1 0.000000065 -0.000000497 -0.000000167 38 1 -0.000000033 -0.000001226 -0.000000557 39 1 -0.000000648 -0.000001343 -0.000000965 40 1 -0.000000530 -0.000000610 -0.000000612 41 1 -0.000000282 0.000000105 -0.000000173 42 1 -0.000000092 0.000001128 0.000000380 43 1 0.000000228 0.000001435 0.000000736 44 1 0.000000674 0.000000462 0.000000596 45 1 0.000000521 0.000000043 0.000000340 46 1 -0.000000783 0.000000550 -0.000000285 47 1 -0.000000749 0.000001032 -0.000000076 48 1 -0.000000637 0.000001012 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000040 Search for a local minimum. Step number 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= -9.55D-12 DEPred=-6.23D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.44383899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.239722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111580 11.204815 5.090111 6 7 0 2.123533 10.932249 5.938796 7 7 0 2.689361 12.625417 4.551750 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211888 11.969805 10 6 0 3.042720 11.808923 5.576665 11 6 0 1.465891 12.211280 4.272136 12 6 0 -0.110288 10.434040 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366632 7.119358 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691921 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359815 10.059218 22 6 0 0.815440 5.786087 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268592 5.359655 9.011263 25 6 0 1.327906 5.932751 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337352 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864051 6.076401 33 1 0 0.809904 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977881 4.142840 36 1 0 -2.733963 7.070135 8.957618 37 1 0 -1.029316 6.766404 10.479669 38 1 0 0.623697 5.733506 11.974794 39 1 0 3.196895 4.968972 8.608376 40 1 0 1.518690 5.986817 7.104733 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822338 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941770 11.084259 4.839886 45 1 0 -0.250792 10.109815 6.149148 46 1 0 -0.486047 6.498848 3.638392 47 1 0 -2.261363 6.517975 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595183 2.844825 0.000000 6 N 5.932549 5.178542 6.183396 3.081119 1.348558 7 N 7.627043 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342715 12.683196 13.134184 9.003075 10.162470 10 C 7.212729 5.836308 6.158336 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810312 1.344467 12 C 4.083888 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235302 7.969155 9.163725 20 C 3.979620 7.630073 9.466299 4.743873 6.049293 21 C 4.695145 8.722170 10.823910 6.068064 7.047811 22 C 6.069151 9.946556 11.619011 6.954010 7.956421 23 C 6.759136 10.210596 11.197443 6.756146 7.997353 24 C 6.292585 9.301222 9.891624 5.598240 7.133022 25 C 4.977816 7.982361 8.955257 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000482 6.911409 6.799198 4.784354 3.123217 33 H 6.770904 3.402651 5.061327 4.301731 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735064 11.356045 6.572371 7.302757 38 H 6.765741 10.809860 12.668613 7.976301 8.807503 39 H 7.118183 9.739671 9.728027 5.785102 7.457377 40 H 4.922082 7.360950 7.943755 3.609408 5.608203 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146268 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177454 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177863 11.268257 7.627240 0.000000 10 C 1.320834 1.357194 5.737816 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409502 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925861 3.169076 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037032 2.305437 7.755985 7.346718 18 C 5.243596 7.367129 1.377548 6.858366 6.549686 19 C 8.245460 10.393323 6.482125 1.162500 9.107801 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549659 8.800960 3.730698 4.829857 7.730462 22 C 7.272731 9.523498 4.875029 3.508365 8.346520 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365131 8.535549 4.248332 3.508817 7.347707 25 C 5.532568 7.729294 2.867773 4.830918 6.648225 26 C 4.016760 4.363158 4.421262 11.334529 4.646427 27 C 4.388661 4.473575 5.177134 11.499832 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904155 6.285843 30 C 5.905937 5.406415 6.683359 13.777530 6.192898 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661420 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040980 1.904534 8.155326 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201038 37 H 6.922012 9.126709 4.072055 5.633705 8.126988 38 H 8.106152 10.337649 5.833586 3.491101 9.148684 39 H 6.621136 8.679571 4.888207 3.492273 7.483313 40 H 5.116887 7.208273 2.520880 5.645223 6.209233 41 H 4.180577 4.546514 4.919687 10.691034 4.575845 42 H 7.111249 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635317 6.960768 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379778 4.263666 3.667412 4.342863 19 C 10.375943 8.958930 8.918264 8.913415 9.256375 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380369 6.405410 6.522576 6.142140 6.763101 22 C 9.260037 7.483833 7.588112 7.339692 7.878683 23 C 9.258153 7.670880 7.619602 7.537169 7.927583 24 C 8.369494 6.824751 6.587488 6.593316 6.867887 25 C 7.391726 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740498 5.870765 4.948529 5.668807 37 H 8.625903 6.561950 6.816660 6.309083 7.040213 38 H 10.099594 8.346810 8.550946 8.270919 8.856916 39 H 8.616867 7.279922 6.927676 7.069044 7.210600 40 H 6.838884 5.136558 4.613831 4.607244 4.787279 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545367 12.896815 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948959 7.063352 8.907669 7.160202 33 H 5.721093 7.615801 7.214209 11.288836 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132745 5.001088 9.872151 6.121535 45 H 2.554505 3.921219 3.532262 8.118614 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430384 5.579093 48 H 3.434350 5.703664 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069742 9.021349 7.911986 6.702080 27 C 8.692663 9.599119 9.350886 8.127895 7.044136 28 C 10.075417 10.981992 10.709315 9.464472 8.405341 29 C 10.838688 11.844914 11.698453 10.508244 9.367754 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969661 10.099867 10.177890 9.134805 7.873272 32 H 7.943691 8.392698 8.114942 7.343081 6.834490 33 H 9.099031 10.063878 10.120574 9.215978 8.157994 34 H 5.100218 5.994683 5.839508 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655635 7.380576 6.398147 42 H 11.915957 12.911123 12.735727 11.524930 10.406453 43 H 11.054716 12.213192 12.312599 11.262890 10.000609 44 H 7.088343 8.245434 8.554781 7.776753 6.540921 45 H 5.419360 6.517932 6.812137 6.091224 4.901708 46 H 6.433015 7.420054 7.299387 6.144391 4.914521 47 H 6.774096 7.930523 8.086621 7.124338 5.812841 48 H 7.825884 8.928165 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335277 9.139543 10.509362 11.159040 10.518833 38 H 10.049165 10.624123 12.009219 12.842775 12.380970 39 H 8.133359 8.164130 9.446262 10.582474 10.566462 40 H 5.880853 6.106279 7.444996 8.456448 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538557 5.212287 5.205248 37 H 9.142092 8.406903 9.278322 5.630271 6.814944 38 H 11.035538 9.153081 10.906460 7.019319 8.938875 39 H 9.428665 7.389124 9.489469 5.009795 8.078520 40 H 7.113429 6.462183 7.567554 2.739453 5.624336 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958002 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675752 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801039 10.081881 7.314885 5.415156 42 H 11.087599 12.242161 13.914294 11.557621 9.474980 43 H 9.723906 11.167437 13.133730 11.531399 9.223026 44 H 6.023360 7.103428 9.054731 8.290163 6.096499 45 H 4.826312 5.526111 7.338593 6.660526 4.587299 46 H 5.802900 6.868027 8.444695 6.372230 4.036913 47 H 5.371069 6.958171 8.858628 7.544337 5.157847 48 H 6.700410 8.105636 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508673805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000052 0.000000645 0.000000334 2 9 0.000000325 0.000001107 0.000000697 3 9 -0.000000414 0.000000428 -0.000000054 4 8 -0.000000117 -0.000000032 -0.000000074 5 7 0.000000681 -0.000000204 0.000000445 6 7 0.000000751 -0.000000585 0.000000324 7 7 0.000000959 -0.000000540 0.000000453 8 7 0.000000014 -0.000000105 0.000000064 9 7 -0.000000415 -0.000002122 -0.000001133 10 6 0.000000865 -0.000000729 0.000000247 11 6 0.000000894 0.000000006 0.000000483 12 6 0.000000531 0.000000188 0.000000317 13 6 0.000000129 0.000000246 0.000000273 14 6 -0.000000107 0.000000610 0.000000113 15 6 -0.000000662 0.000000847 -0.000000066 16 6 -0.000000447 0.000000531 0.000000062 17 6 0.000000027 0.000000220 -0.000000028 18 6 -0.000000178 -0.000000085 -0.000000057 19 6 -0.000000366 -0.000001758 -0.000000958 20 6 -0.000000222 -0.000000482 -0.000000433 21 6 -0.000000073 -0.000000724 -0.000000396 22 6 -0.000000265 -0.000001051 -0.000000525 23 6 -0.000000275 -0.000001377 -0.000000750 24 6 -0.000000461 -0.000001140 -0.000000871 25 6 -0.000000467 -0.000000694 -0.000000562 26 6 0.000000000 0.000000566 0.000000190 27 6 -0.000000103 0.000000365 -0.000000021 28 6 -0.000000247 0.000000659 0.000000025 29 6 -0.000000020 0.000000940 0.000000388 30 6 0.000000138 0.000001130 0.000000558 31 6 0.000000043 0.000000999 0.000000389 32 1 0.000000966 -0.000001128 0.000000190 33 1 0.000000904 0.000000230 0.000000697 34 1 -0.000000211 -0.000000082 -0.000000167 35 1 -0.000000009 0.000000990 0.000000357 36 1 -0.000000016 0.000000216 0.000000030 37 1 0.000000098 -0.000000566 -0.000000160 38 1 -0.000000036 -0.000001262 -0.000000522 39 1 -0.000000591 -0.000001337 -0.000000959 40 1 -0.000000478 -0.000000631 -0.000000564 41 1 -0.000000320 0.000000109 -0.000000128 42 1 -0.000000096 0.000001118 0.000000414 43 1 0.000000240 0.000001427 0.000000747 44 1 0.000000577 0.000000449 0.000000621 45 1 0.000000491 0.000000030 0.000000361 46 1 -0.000000715 0.000000549 -0.000000258 47 1 -0.000000738 0.000001029 -0.000000070 48 1 -0.000000636 0.000001000 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000038 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 6.37D-12 DEPred=-7.24D-12 R=-8.79D-01 Trust test=-8.79D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.00373954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.717561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204812 5.090110 6 7 0 2.123540 10.932242 5.938793 7 7 0 2.689372 12.625407 4.551743 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211900 11.969811 10 6 0 3.042730 11.808913 5.576658 11 6 0 1.465899 12.211275 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366638 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359790 10.059216 22 6 0 0.815427 5.786065 10.908556 23 6 0 2.015123 5.281615 10.386991 24 6 0 2.268604 5.359686 9.011270 25 6 0 1.327918 5.932779 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000730 11.864037 6.076392 33 1 0 0.809912 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029342 6.766356 10.479663 38 1 0 0.623673 5.733464 11.974789 39 1 0 3.196918 4.969024 8.608386 40 1 0 1.518712 5.986863 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567675 11.481687 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486053 6.498850 3.638391 47 1 0 -2.261369 6.517980 3.635953 48 1 0 -1.366071 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162463 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347049 8.769555 4.067626 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722176 10.823920 6.068074 7.047828 22 C 6.069150 9.946561 11.619021 6.954019 7.956434 23 C 6.759137 10.210594 11.197447 6.756147 7.997349 24 C 6.292586 9.301214 9.891621 5.598232 7.133000 25 C 4.977817 7.982352 8.955253 4.460297 6.109917 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572387 7.302791 38 H 6.765739 10.809868 12.668627 7.976314 8.807526 39 H 7.118185 9.739657 9.728018 5.785086 7.457341 40 H 4.922086 7.360936 7.943744 3.609385 5.608162 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955388 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035226 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245453 10.393315 6.482126 1.162500 9.107793 20 C 5.632264 7.869113 2.461145 5.389698 6.856534 21 C 6.549680 8.800981 3.730700 4.829858 7.730485 22 C 7.272746 9.523514 4.875030 3.508366 8.346538 23 C 7.192204 9.404042 5.085669 2.591194 8.173181 24 C 6.365104 8.535521 4.248331 3.508817 7.347677 25 C 5.532540 7.729267 2.867771 4.830918 6.648196 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661408 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904534 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901057 8.926669 3.349461 7.712915 8.201047 37 H 6.922051 9.126749 4.072059 5.633705 8.127030 38 H 8.106180 10.337679 5.833588 3.491102 9.148715 39 H 6.621091 8.679525 4.888204 3.492273 7.483263 40 H 5.116838 7.208225 2.520877 5.645223 6.209181 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635316 6.960764 2.985409 9.629147 6.663779 47 H 6.634472 7.915123 3.468624 10.540269 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670126 4.379779 4.263667 3.667413 4.342863 19 C 10.375936 8.958926 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380387 6.405423 6.522585 6.142143 6.763099 22 C 9.260051 7.483843 7.588118 7.339695 7.878682 23 C 9.258149 7.670876 7.619602 7.537170 7.927587 24 C 8.369470 6.824734 6.587479 6.593315 6.867894 25 C 7.391703 5.626500 5.332377 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125515 5.740502 5.870768 4.948528 5.668803 37 H 8.625938 6.561976 6.816676 6.309088 7.040209 38 H 10.099618 8.346826 8.550956 8.270922 8.856914 39 H 8.616828 7.279895 6.927661 7.069042 7.210611 40 H 6.838842 5.136526 4.613812 4.607241 4.787292 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948966 7.063355 8.907659 7.160202 33 H 5.721093 7.615805 7.214210 11.288830 8.079672 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118608 4.475734 46 H 2.763839 4.791491 4.182293 8.565367 5.077942 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911979 6.702072 27 C 8.692673 9.599128 9.350888 8.127890 7.044130 28 C 10.075426 10.982002 10.709318 9.464468 8.405336 29 C 10.838696 11.844922 11.698455 10.508239 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120507 31 C 8.969669 10.099874 10.177890 9.134798 7.873265 32 H 7.943715 8.392717 8.114935 7.343048 6.834458 33 H 9.099047 10.063891 10.120569 9.215957 8.157973 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655638 7.380571 6.398141 42 H 11.915965 12.911131 12.735729 11.524926 10.406448 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554777 7.776737 6.540904 45 H 5.419373 6.517941 6.812132 6.091205 4.901687 46 H 6.433014 7.420055 7.299393 6.144402 4.914532 47 H 6.774088 7.930518 8.086624 7.124348 5.812851 48 H 7.825884 8.928167 8.927564 7.816003 6.534535 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509378 11.159054 10.518848 38 H 10.049177 10.624136 12.009232 12.842787 12.380980 39 H 8.133346 8.164119 9.446252 10.582463 10.566450 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754379 8.538562 5.212289 5.205248 37 H 9.142106 8.406948 9.278354 5.630286 6.814949 38 H 11.035548 9.153116 10.906482 7.019330 8.938878 39 H 9.428652 7.389067 9.489435 5.009781 8.078516 40 H 7.113415 6.462128 7.567517 2.739431 5.624333 41 H 3.368912 5.261413 4.239396 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314874 5.415140 42 H 11.087599 12.242175 13.914306 11.557611 9.474969 43 H 9.723906 11.167450 13.133740 11.531387 9.223013 44 H 6.023363 7.103452 9.054745 8.290137 6.096471 45 H 4.826318 5.526139 7.338610 6.660498 4.587265 46 H 5.802898 6.868023 8.444693 6.372245 4.036931 47 H 5.371062 6.958157 8.858618 7.544353 5.157867 48 H 6.700406 8.105633 9.917238 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509201053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2411 2233. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000025 0.000000700 0.000000186 2 9 0.000000329 0.000001112 0.000000644 3 9 -0.000000342 0.000000428 -0.000000115 4 8 -0.000000160 -0.000000022 -0.000000114 5 7 0.000000671 -0.000000051 0.000000328 6 7 0.000000668 -0.000000569 0.000000170 7 7 0.000001037 -0.000000419 0.000000481 8 7 -0.000000388 0.000000181 -0.000000298 9 7 -0.000000495 -0.000002066 -0.000001201 10 6 0.000000957 -0.000000768 0.000000328 11 6 0.000000841 -0.000000197 0.000000586 12 6 0.000000432 0.000000169 0.000000453 13 6 -0.000000056 0.000000430 0.000000029 14 6 -0.000000231 0.000000679 0.000000220 15 6 -0.000000560 0.000000807 -0.000000061 16 6 0.000000093 0.000000344 0.000000104 17 6 -0.000000135 0.000000223 0.000000132 18 6 -0.000000071 -0.000000115 -0.000000187 19 6 -0.000000284 -0.000001835 -0.000000887 20 6 -0.000000195 -0.000000549 -0.000000304 21 6 -0.000000071 -0.000000693 -0.000000278 22 6 -0.000000087 -0.000001126 -0.000000540 23 6 -0.000000434 -0.000001278 -0.000000834 24 6 -0.000000462 -0.000001174 -0.000000782 25 6 -0.000000346 -0.000000804 -0.000000590 26 6 0.000000020 0.000000558 0.000000229 27 6 -0.000000307 0.000000438 0.000000142 28 6 -0.000000178 0.000000539 0.000000199 29 6 -0.000000095 0.000000999 0.000000306 30 6 0.000000064 0.000001157 0.000000567 31 6 0.000000287 0.000000838 0.000000587 32 1 0.000000982 -0.000001085 0.000000197 33 1 0.000000892 0.000000211 0.000000685 34 1 -0.000000107 -0.000000173 -0.000000155 35 1 -0.000000018 0.000000863 0.000000378 36 1 -0.000000013 0.000000189 0.000000146 37 1 0.000000068 -0.000000504 -0.000000165 38 1 -0.000000021 -0.000001239 -0.000000537 39 1 -0.000000623 -0.000001352 -0.000000953 40 1 -0.000000525 -0.000000609 -0.000000603 41 1 -0.000000279 0.000000105 -0.000000182 42 1 -0.000000091 0.000001129 0.000000376 43 1 0.000000228 0.000001438 0.000000731 44 1 0.000000681 0.000000459 0.000000603 45 1 0.000000522 0.000000047 0.000000335 46 1 -0.000000788 0.000000550 -0.000000288 47 1 -0.000000748 0.000001031 -0.000000077 48 1 -0.000000638 0.000001008 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000038 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= -2.59D-11 DEPred=-5.72D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.82002709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 -0.00000 -0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00000 -0.00000 -0.80570 D65 -1.77086 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00000 -0.00000 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00000 -0.00000 -2.86643 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10477 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87564 -0.00000 0.00000 -0.00002 -0.00002 2.87562 D74 -0.26698 -0.00000 0.00000 -0.00002 -0.00002 -0.26700 D75 -0.28150 -0.00000 0.00000 -0.00002 -0.00002 -0.28152 D76 2.85906 -0.00000 0.00000 -0.00002 -0.00002 2.85904 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.837275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993771 10.815508 2.800091 3 9 0 2.388015 9.358659 -0.035170 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111580 11.204815 5.090111 6 7 0 2.123533 10.932248 5.938796 7 7 0 2.689362 12.625416 4.551749 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765742 4.211889 11.969806 10 6 0 3.042721 11.808922 5.576664 11 6 0 1.465891 12.211280 4.272136 12 6 0 -0.110287 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343190 4.379382 15 6 0 -1.366633 7.119358 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050791 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691922 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115444 6.359813 10.059218 22 6 0 0.815439 5.786086 10.908557 23 6 0 2.015122 5.281610 10.386988 24 6 0 2.268593 5.359658 9.011264 25 6 0 1.327907 5.932753 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978980 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000720 11.864050 6.076400 33 1 0 0.809904 12.608175 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733964 7.070135 8.957617 37 1 0 -1.029319 6.766400 10.479668 38 1 0 0.623695 5.733502 11.974793 39 1 0 3.196897 4.968976 8.608377 40 1 0 1.518692 5.986821 7.104734 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822339 -0.974527 43 1 0 -1.567674 11.481683 0.370863 44 1 0 -0.941769 11.084259 4.839887 45 1 0 -0.250791 10.109814 6.149149 46 1 0 -0.486048 6.498848 3.638392 47 1 0 -2.261364 6.517975 3.635950 48 1 0 -1.366063 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595184 2.844826 0.000000 6 N 5.932549 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134185 9.003075 10.162470 10 C 7.212730 5.836308 6.158336 4.061087 2.081102 11 C 6.590335 4.010531 5.247917 3.810312 1.344467 12 C 4.083888 3.009821 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163724 20 C 3.979620 7.630073 9.466299 4.743874 6.049293 21 C 4.695145 8.722170 10.823911 6.068065 7.047812 22 C 6.069151 9.946556 11.619012 6.954011 7.956422 23 C 6.759136 10.210596 11.197443 6.756146 7.997353 24 C 6.292585 9.301221 9.891624 5.598239 7.133020 25 C 4.977816 7.982360 8.955257 4.460306 6.109938 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000483 6.911409 6.799198 4.784354 3.123217 33 H 6.770904 3.402650 5.061327 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036190 6.844077 37 H 4.418991 8.735065 11.356046 6.572372 7.302760 38 H 6.765741 10.809860 12.668614 7.976303 8.807505 39 H 7.118183 9.739669 9.728026 5.785101 7.457374 40 H 4.922083 7.360949 7.943755 3.609406 5.608200 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146268 2.310780 6.150718 3.359431 2.072049 45 H 3.494609 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177863 11.268256 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955397 0.000000 11 C 2.201402 1.321580 5.663895 11.337270 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346719 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245460 10.393323 6.482126 1.162500 9.107801 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549661 8.800962 3.730699 4.829858 7.730464 22 C 7.272732 9.523499 4.875029 3.508366 8.346522 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365129 8.535547 4.248332 3.508817 7.347704 25 C 5.532565 7.729292 2.867773 4.830918 6.648223 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777530 6.192897 31 C 4.901068 4.857245 5.358594 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661419 1.081913 33 H 3.230183 2.148998 6.156228 12.280280 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901049 8.926662 3.349461 7.712913 8.201039 37 H 6.922015 9.126713 4.072055 5.633706 8.126991 38 H 8.106154 10.337652 5.833586 3.491101 9.148687 39 H 6.621132 8.679567 4.888206 3.492273 7.483309 40 H 5.116883 7.208269 2.520880 5.645223 6.209229 41 H 4.180578 4.546514 4.919688 10.691035 4.575845 42 H 7.111249 6.225436 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521520 4.186220 2.760637 9.208589 3.749924 46 H 5.635317 6.960767 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076571 6.932350 4.175690 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811485 3.912241 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375942 8.958930 8.918264 8.913415 9.256375 20 C 7.387262 5.359608 5.275725 4.929671 5.473851 21 C 8.380370 6.405411 6.522577 6.142141 6.763101 22 C 9.260038 7.483834 7.588112 7.339693 7.878683 23 C 9.258153 7.670879 7.619602 7.537169 7.927583 24 C 8.369491 6.824749 6.587487 6.593316 6.867887 25 C 7.391724 5.626516 5.332385 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625906 6.561952 6.816661 6.309083 7.040213 38 H 10.099596 8.346811 8.550946 8.270919 8.856916 39 H 8.616863 7.279920 6.927674 7.069044 7.210601 40 H 6.838880 5.136555 4.613829 4.607244 4.787280 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087939 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948960 7.063353 8.907668 7.160203 33 H 5.721093 7.615801 7.214209 11.288835 8.079672 34 H 2.422264 4.169644 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872150 6.121535 45 H 2.554505 3.921219 3.532262 8.118613 4.475735 46 H 2.763839 4.791493 4.182291 8.565361 5.077940 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069743 9.021349 7.911985 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044135 28 C 10.075418 10.981993 10.709316 9.464472 8.405340 29 C 10.838688 11.844915 11.698453 10.508243 9.367753 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943693 8.392699 8.114942 7.343079 6.834487 33 H 9.099032 10.063879 10.120573 9.215976 8.157992 34 H 5.100219 5.994683 5.839508 4.721680 3.527340 35 H 6.800810 8.069975 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380576 6.398147 42 H 11.915958 12.911124 12.735727 11.524930 10.406452 43 H 11.054716 12.213192 12.312599 11.262889 10.000608 44 H 7.088344 8.245434 8.554780 7.776752 6.540919 45 H 5.419360 6.517933 6.812136 6.091222 4.901705 46 H 6.433015 7.420054 7.299388 6.144392 4.914523 47 H 6.774095 7.930523 8.086621 7.124339 5.812842 48 H 7.825884 8.928166 8.927559 7.815995 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149598 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335278 9.139544 10.509363 11.159041 10.518834 38 H 10.049166 10.624124 12.009220 12.842776 12.380970 39 H 8.133357 8.164129 9.446261 10.582473 10.566461 40 H 5.880851 6.106278 7.444995 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321365 3.651391 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754370 8.538557 5.212287 5.205248 37 H 9.142093 8.406907 9.278325 5.630272 6.814944 38 H 11.035538 9.153084 10.906461 7.019320 8.938875 39 H 9.428663 7.389119 9.489466 5.009793 8.078519 40 H 7.113428 6.462179 7.567551 2.739451 5.624336 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981627 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869895 2.512085 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081882 7.314885 5.415154 42 H 11.087598 12.242162 13.914295 11.557621 9.474979 43 H 9.723906 11.167438 13.133731 11.531398 9.223025 44 H 6.023359 7.103429 9.054731 8.290160 6.096496 45 H 4.826313 5.526113 7.338594 6.660523 4.587296 46 H 5.802900 6.868026 8.444695 6.372232 4.036915 47 H 5.371069 6.958170 8.858627 7.544338 5.157849 48 H 6.700409 8.105635 9.917239 8.081453 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508760967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3278 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000007 0.000000649 0.000000337 2 9 0.000000302 0.000001116 0.000000706 3 9 -0.000000424 0.000000430 -0.000000047 4 8 -0.000000104 -0.000000032 -0.000000093 5 7 0.000000678 -0.000000205 0.000000431 6 7 0.000000768 -0.000000586 0.000000324 7 7 0.000000964 -0.000000538 0.000000463 8 7 0.000000004 -0.000000104 0.000000082 9 7 -0.000000387 -0.000002137 -0.000001108 10 6 0.000000857 -0.000000736 0.000000246 11 6 0.000000909 0.000000011 0.000000487 12 6 0.000000511 0.000000183 0.000000329 13 6 0.000000128 0.000000266 0.000000272 14 6 -0.000000114 0.000000613 0.000000095 15 6 -0.000000642 0.000000840 -0.000000066 16 6 -0.000000379 0.000000519 0.000000079 17 6 0.000000037 0.000000212 -0.000000016 18 6 -0.000000202 -0.000000069 -0.000000094 19 6 -0.000000543 -0.000001656 -0.000001119 20 6 -0.000000225 -0.000000487 -0.000000421 21 6 -0.000000057 -0.000000734 -0.000000369 22 6 -0.000000139 -0.000001116 -0.000000561 23 6 -0.000000242 -0.000001392 -0.000000715 24 6 -0.000000464 -0.000001151 -0.000000736 25 6 -0.000000436 -0.000000715 -0.000000546 26 6 -0.000000008 0.000000562 0.000000226 27 6 -0.000000084 0.000000361 -0.000000039 28 6 -0.000000248 0.000000660 0.000000023 29 6 -0.000000028 0.000000937 0.000000399 30 6 0.000000153 0.000001131 0.000000529 31 6 0.000000052 0.000001007 0.000000377 32 1 0.000000964 -0.000001127 0.000000186 33 1 0.000000893 0.000000230 0.000000685 34 1 -0.000000218 -0.000000088 -0.000000156 35 1 -0.000000026 0.000000988 0.000000355 36 1 -0.000000007 0.000000215 0.000000023 37 1 0.000000081 -0.000000569 -0.000000163 38 1 -0.000000047 -0.000001268 -0.000000546 39 1 -0.000000605 -0.000001314 -0.000000959 40 1 -0.000000479 -0.000000613 -0.000000577 41 1 -0.000000312 0.000000104 -0.000000131 42 1 -0.000000097 0.000001115 0.000000422 43 1 0.000000242 0.000001425 0.000000753 44 1 0.000000577 0.000000454 0.000000610 45 1 0.000000492 0.000000021 0.000000370 46 1 -0.000000720 0.000000550 -0.000000258 47 1 -0.000000746 0.000001031 -0.000000065 48 1 -0.000000637 0.000001008 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000046 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= 3.82D-11 DEPred=-4.84D-12 R=-7.90D+00 Trust test=-7.90D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.91767266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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-0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.302316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695878 2 9 0 -1.993768 10.815516 2.800097 3 9 0 2.388003 9.358648 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090108 6 7 0 2.123545 10.932240 5.938790 7 7 0 2.689378 12.625402 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211904 11.969813 10 6 0 3.042736 11.808908 5.576654 11 6 0 1.465904 12.211272 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691934 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115466 6.359774 10.059214 22 6 0 0.815418 5.786050 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268613 5.359705 9.011275 25 6 0 1.327925 5.932796 8.170690 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300798 9.718920 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864032 6.076387 33 1 0 0.809916 12.608170 3.509856 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211440 8.977891 4.142844 36 1 0 -2.733970 7.070129 8.957614 37 1 0 -1.029358 6.766324 10.479660 38 1 0 0.623657 5.733435 11.974786 39 1 0 3.196933 4.969056 8.608393 40 1 0 1.518726 5.986893 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250782 10.109813 6.149149 46 1 0 -0.486057 6.498852 3.638391 47 1 0 -2.261373 6.517983 3.635956 48 1 0 -1.366075 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844826 0.000000 6 N 5.932560 5.178541 6.183400 3.081119 1.348558 7 N 7.627053 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375933 9 N 9.342716 12.683192 13.134191 9.003075 10.162461 10 C 7.212740 5.836306 6.158337 4.061085 2.081102 11 C 6.590344 4.010529 5.247917 3.810310 1.344467 12 C 4.083896 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972457 5.920382 18 C 2.540604 6.347049 8.769556 4.067628 5.338468 19 C 8.183046 11.567435 12.235309 7.969155 9.163716 20 C 3.979620 7.630072 9.466303 4.743876 6.049293 21 C 4.695143 8.722181 10.823926 6.068080 7.047841 22 C 6.069150 9.946564 11.619026 6.954024 7.956444 23 C 6.759137 10.210594 11.197449 6.756147 7.997347 24 C 6.292587 9.301209 9.891618 5.598226 7.132987 25 C 4.977819 7.982347 8.955250 4.460291 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000493 6.911407 6.799197 4.784351 3.123217 33 H 6.770912 3.402648 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225410 3.355365 4.110840 36 H 2.447637 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735087 11.356071 6.572398 7.302814 38 H 6.765738 10.809874 12.668636 7.976322 8.807543 39 H 7.118186 9.739649 9.728011 5.785077 7.457319 40 H 4.922088 7.360926 7.943735 3.609371 5.608137 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146275 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386236 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177852 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755986 7.346730 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245451 10.393313 6.482126 1.162500 9.107791 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549695 8.800996 3.730702 4.829857 7.730501 22 C 7.272759 9.523527 4.875031 3.508366 8.346552 23 C 7.192203 9.404041 5.085669 2.591194 8.173180 24 C 6.365088 8.535506 4.248330 3.508817 7.347660 25 C 5.532524 7.729252 2.867770 4.830918 6.648180 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499836 4.768887 28 C 5.472385 5.046933 6.526385 12.812883 5.613630 29 C 6.164078 5.500202 7.201683 13.904158 6.285842 30 C 5.905937 5.406411 6.683359 13.777530 6.192896 31 C 4.901069 4.857242 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661405 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255717 5.040974 1.904535 8.155327 4.397419 35 H 5.083011 6.122871 3.320554 10.940878 6.138146 36 H 6.901061 8.926674 3.349461 7.712916 8.201052 37 H 6.922077 9.126777 4.072062 5.633705 8.127058 38 H 8.106200 10.337700 5.833590 3.491102 9.148738 39 H 6.621064 8.679498 4.888202 3.492273 7.483234 40 H 5.116808 7.208196 2.520874 5.645222 6.209150 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075382 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079740 10.964747 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635317 6.960762 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540271 7.739107 48 H 6.076573 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918263 8.913417 9.256382 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380400 6.405433 6.522591 6.142145 6.763098 22 C 9.260062 7.483850 7.588123 7.339696 7.878682 23 C 9.258147 7.670875 7.619602 7.537171 7.927589 24 C 8.369457 6.824724 6.587474 6.593314 6.867899 25 C 7.391689 5.626489 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740505 5.870769 4.948528 5.668801 37 H 8.625962 6.561994 6.816687 6.309091 7.040206 38 H 10.099637 8.346838 8.550964 8.270924 8.856912 39 H 8.616805 7.279879 6.927652 7.069040 7.210617 40 H 6.838816 5.136506 4.613799 4.607239 4.787299 41 H 4.020808 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845204 8.738799 29 C 6.573675 8.983946 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769542 7.948971 7.063357 8.907657 7.160204 33 H 5.721093 7.615808 7.214211 11.288828 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080639 2.215284 6.603785 2.939300 37 H 4.825908 2.737476 2.728303 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590963 2.151840 41 H 4.884850 7.125360 6.264162 9.745237 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866040 44 H 3.376298 5.132749 5.001088 9.872143 6.121532 45 H 2.554505 3.921227 3.532264 8.118605 4.475734 46 H 2.763840 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430390 5.579092 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069755 9.021350 7.911975 6.702067 27 C 8.692679 9.599134 9.350890 8.127887 7.044125 28 C 10.075432 10.982007 10.709320 9.464465 8.405332 29 C 10.838702 11.844927 11.698456 10.508235 9.367744 30 C 10.322956 11.429228 11.445690 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134793 7.873260 32 H 7.943733 8.392733 8.114935 7.343030 6.834441 33 H 9.099059 10.063900 10.120568 9.215945 8.157960 34 H 5.100232 5.994695 5.839509 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035125 8.655640 7.380568 6.398137 42 H 11.915971 12.911136 12.735730 11.524922 10.406444 43 H 11.054728 12.213202 12.312599 11.262879 10.000598 44 H 7.088362 8.245447 8.554775 7.776727 6.540893 45 H 5.419383 6.517949 6.812130 6.091194 4.901675 46 H 6.433013 7.420055 7.299396 6.144408 4.914538 47 H 6.774083 7.930515 8.086625 7.124355 5.812858 48 H 7.825883 8.928167 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149596 3.674744 4.083367 4.072520 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039952 4.997050 5.053812 4.100734 36 H 7.294785 8.305982 9.593718 10.024598 9.210831 37 H 8.335303 9.139569 10.509388 11.159064 10.518857 38 H 10.049185 10.624145 12.009240 12.842794 12.380987 39 H 8.133337 8.164111 9.446244 10.582456 10.566443 40 H 5.880826 6.106254 7.444974 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829669 7.117551 4.765311 3.473882 0.000000 36 H 7.851140 8.754384 8.538566 5.212290 5.205248 37 H 9.142116 8.406979 9.278376 5.630295 6.814953 38 H 11.035555 9.153141 10.906499 7.019337 8.938881 39 H 9.428644 7.389035 9.489414 5.009773 8.078514 40 H 7.113405 6.462094 7.567494 2.739416 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958000 4.839484 6.929729 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555352 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801065 10.081903 7.314866 5.415129 42 H 11.087598 12.242185 13.914314 11.557604 9.474960 43 H 9.723906 11.167460 13.133747 11.531380 9.223005 44 H 6.023365 7.103468 9.054756 8.290122 6.096453 45 H 4.826322 5.526159 7.338622 6.660480 4.587243 46 H 5.802897 6.868019 8.444692 6.372253 4.036941 47 H 5.371058 6.958148 8.858612 7.544363 5.157880 48 H 6.700404 8.105631 9.917238 8.081468 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762062 4.404351 47 H 4.891466 6.869916 5.981673 4.903236 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509215881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3521 701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000123 0.000000705 0.000000200 2 9 0.000000314 0.000001117 0.000000644 3 9 -0.000000364 0.000000437 -0.000000099 4 8 -0.000000147 -0.000000014 -0.000000143 5 7 0.000000704 -0.000000087 0.000000346 6 7 0.000000653 -0.000000544 0.000000108 7 7 0.000001094 -0.000000378 0.000000503 8 7 -0.000000453 0.000000200 -0.000000297 9 7 -0.000000495 -0.000002059 -0.000001201 10 6 0.000000930 -0.000000811 0.000000351 11 6 0.000000828 -0.000000220 0.000000602 12 6 0.000000414 0.000000178 0.000000494 13 6 -0.000000060 0.000000458 0.000000050 14 6 -0.000000250 0.000000698 0.000000190 15 6 -0.000000522 0.000000780 -0.000000058 16 6 0.000000295 0.000000299 0.000000132 17 6 -0.000000109 0.000000200 0.000000156 18 6 -0.000000133 -0.000000088 -0.000000228 19 6 -0.000000289 -0.000001848 -0.000000892 20 6 -0.000000197 -0.000000573 -0.000000233 21 6 -0.000000097 -0.000000660 -0.000000315 22 6 -0.000000084 -0.000001137 -0.000000545 23 6 -0.000000413 -0.000001285 -0.000000801 24 6 -0.000000452 -0.000001172 -0.000000803 25 6 -0.000000352 -0.000000819 -0.000000605 26 6 -0.000000010 0.000000550 0.000000317 27 6 -0.000000233 0.000000419 0.000000089 28 6 -0.000000167 0.000000534 0.000000194 29 6 -0.000000130 0.000001006 0.000000333 30 6 0.000000116 0.000001149 0.000000498 31 6 0.000000248 0.000000885 0.000000573 32 1 0.000000988 -0.000001073 0.000000191 33 1 0.000000860 0.000000214 0.000000646 34 1 -0.000000112 -0.000000191 -0.000000146 35 1 -0.000000056 0.000000851 0.000000372 36 1 0.000000026 0.000000190 0.000000126 37 1 0.000000075 -0.000000502 -0.000000173 38 1 -0.000000024 -0.000001244 -0.000000527 39 1 -0.000000618 -0.000001347 -0.000000953 40 1 -0.000000535 -0.000000590 -0.000000606 41 1 -0.000000267 0.000000097 -0.000000182 42 1 -0.000000092 0.000001124 0.000000390 43 1 0.000000231 0.000001431 0.000000745 44 1 0.000000680 0.000000469 0.000000567 45 1 0.000000528 0.000000035 0.000000340 46 1 -0.000000799 0.000000551 -0.000000288 47 1 -0.000000762 0.000001037 -0.000000069 48 1 -0.000000638 0.000001027 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000040 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= -3.37D-11 DEPred=-1.30D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.89228843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 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D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-4.829569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976953 6.695878 2 9 0 -1.993770 10.815511 2.800092 3 9 0 2.388011 9.358653 -0.035173 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204814 5.090109 6 7 0 2.123537 10.932246 5.938794 7 7 0 2.689369 12.625411 4.551745 8 7 0 -0.489882 7.380824 6.490543 9 7 0 3.765743 4.211893 11.969808 10 6 0 3.042726 11.808918 5.576660 11 6 0 1.465897 12.211277 4.272132 12 6 0 -0.110285 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366636 7.119360 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980460 4.691925 11.259664 20 6 0 0.122771 6.436820 8.679322 21 6 0 -0.115453 6.359796 10.059216 22 6 0 0.815430 5.786069 10.908556 23 6 0 2.015123 5.281612 10.386989 24 6 0 2.268601 5.359677 9.011268 25 6 0 1.327915 5.932771 8.170684 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185955 9.288722 1.978979 28 6 0 1.300803 9.718922 0.666419 29 6 0 0.337349 10.504867 0.054685 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438532 2.108585 32 1 0 4.000725 11.864045 6.076396 33 1 0 0.809910 12.608173 3.509857 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977886 4.142842 36 1 0 -2.733966 7.070133 8.957617 37 1 0 -1.029335 6.766367 10.479665 38 1 0 0.623679 5.733472 11.974790 39 1 0 3.196912 4.969010 8.608383 40 1 0 1.518706 5.986852 7.104740 41 1 0 1.958576 8.674417 2.424219 42 1 0 0.461078 10.822336 -0.974529 43 1 0 -1.567675 11.481685 0.370863 44 1 0 -0.941766 11.084260 4.839887 45 1 0 -0.250788 10.109815 6.149149 46 1 0 -0.486052 6.498850 3.638392 47 1 0 -2.261368 6.517979 3.635952 48 1 0 -1.366067 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792783 0.000000 5 N 5.441704 3.878010 5.595185 2.844825 0.000000 6 N 5.932553 5.178542 6.183399 3.081119 1.348558 7 N 7.627047 5.317500 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375935 9 N 9.342716 12.683195 13.134186 9.003075 10.162468 10 C 7.212734 5.836307 6.158338 4.061087 2.081102 11 C 6.590339 4.010531 5.247917 3.810310 1.344467 12 C 4.083892 3.009821 5.825651 2.419679 1.444906 13 C 4.031210 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712527 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519322 4.972455 5.920378 18 C 2.540604 6.347050 8.769553 4.067626 5.338467 19 C 8.183046 11.567437 12.235304 7.969155 9.163723 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722176 10.823916 6.068071 7.047825 22 C 6.069151 9.946561 11.619017 6.954017 7.956433 23 C 6.759137 10.210596 11.197444 6.756147 7.997352 24 C 6.292586 9.301217 9.891620 5.598234 7.133007 25 C 4.977817 7.982355 8.955252 4.460300 6.109924 26 C 5.261051 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621597 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602605 1.352604 4.066224 3.684738 3.674167 32 H 8.000486 6.911408 6.799199 4.784353 3.123217 33 H 6.770908 3.402649 5.061326 4.301729 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242183 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447639 7.245057 10.599162 6.036191 6.844082 37 H 4.418990 8.735075 11.356056 6.572383 7.302784 38 H 6.765740 10.809868 12.668623 7.976311 8.807523 39 H 7.118184 9.739661 9.728018 5.785090 7.457352 40 H 4.922085 7.360939 7.943744 3.609391 5.608173 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146272 2.310780 6.150719 3.359431 2.072050 45 H 3.494613 3.840856 6.765599 2.718808 2.043684 46 H 4.204257 4.648605 5.471178 2.622918 5.177453 47 H 3.462104 4.386235 6.569878 3.940319 5.954645 48 H 4.608888 3.467645 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432128 0.000000 9 N 9.177860 11.268253 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955394 0.000000 11 C 2.201402 1.321580 5.663894 11.337268 2.085684 12 C 2.431923 3.599885 3.369582 10.035229 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925860 3.169078 10.357254 6.777161 16 C 4.712077 6.427649 1.304424 8.888073 5.983161 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245458 10.393320 6.482126 1.162500 9.107798 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549676 8.800977 3.730700 4.829857 7.730481 22 C 7.272745 9.523513 4.875030 3.508366 8.346536 23 C 7.192209 9.404046 5.085669 2.591194 8.173185 24 C 6.365113 8.535531 4.248331 3.508817 7.347687 25 C 5.532549 7.729276 2.867772 4.830918 6.648205 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388663 4.473574 5.177134 11.499833 4.768889 28 C 5.472384 5.046935 6.526384 12.812880 5.613631 29 C 6.164078 5.500205 7.201682 13.904156 6.285844 30 C 5.905938 5.406414 6.683359 13.777530 6.192898 31 C 4.901069 4.857244 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358958 9.661415 1.081913 33 H 3.230183 2.148998 6.156227 12.280278 3.145784 34 H 3.255720 5.040978 1.904534 8.155327 4.397423 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901054 8.926667 3.349461 7.712914 8.201044 37 H 6.922042 9.126741 4.072058 5.633705 8.127020 38 H 8.106175 10.337674 5.833588 3.491101 9.148710 39 H 6.621105 8.679539 4.888205 3.492273 7.483278 40 H 5.116852 7.208238 2.520877 5.645223 6.209196 41 H 4.180580 4.546513 4.919688 10.691036 4.575846 42 H 7.111250 6.225436 8.275000 14.905523 7.110298 43 H 6.702893 6.075384 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079744 10.964754 4.116326 45 H 2.521519 4.186220 2.760636 9.208587 3.749924 46 H 5.635318 6.960766 2.985408 9.629144 6.663781 47 H 6.634473 7.915124 3.468624 10.540267 7.739108 48 H 6.076571 6.932349 4.175692 11.318298 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782706 4.811487 3.912241 4.669199 18 C 6.670126 4.379779 4.263667 3.667412 4.342863 19 C 10.375940 8.958929 8.918264 8.913416 9.256377 20 C 7.387263 5.359609 5.275726 4.929671 5.473851 21 C 8.380384 6.405422 6.522583 6.142143 6.763099 22 C 9.260049 7.483842 7.588117 7.339694 7.878682 23 C 9.258152 7.670879 7.619602 7.537170 7.927585 24 C 8.369478 6.824740 6.587482 6.593315 6.867891 25 C 7.391710 5.626506 5.332379 5.231774 5.558149 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399750 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125513 5.740501 5.870767 4.948528 5.668804 37 H 8.625931 6.561971 6.816672 6.309087 7.040210 38 H 10.099615 8.346824 8.550954 8.270922 8.856914 39 H 8.616839 7.279904 6.927665 7.069042 7.210607 40 H 6.838853 5.136535 4.613816 4.607241 4.787287 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423374 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896950 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948964 7.063355 8.907665 7.160204 33 H 5.721094 7.615804 7.214211 11.288834 8.079673 34 H 2.422264 4.169645 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603783 2.939299 37 H 4.825905 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033665 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662184 13.614416 9.866040 44 H 3.376300 5.132748 5.001089 9.872149 6.121535 45 H 2.554506 3.921223 3.532264 8.118612 4.475736 46 H 2.763839 4.791492 4.182292 8.565364 5.077941 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434350 5.703663 5.399135 10.233649 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029663 9.069748 9.021349 7.911981 6.702074 27 C 8.692670 9.599125 9.350887 8.127891 7.044130 28 C 10.075423 10.981998 10.709316 9.464468 8.405336 29 C 10.838694 11.844920 11.698454 10.508239 9.367749 30 C 10.322949 11.429222 11.445689 10.350145 9.120508 31 C 8.969667 10.099873 10.177890 9.134799 7.873267 32 H 7.943710 8.392715 8.114940 7.343060 6.834469 33 H 9.099045 10.063890 10.120572 9.215964 8.157979 34 H 5.100225 5.994688 5.839508 4.721675 3.527333 35 H 6.800812 8.069977 8.397360 7.540808 6.166302 36 H 2.928261 4.248905 5.272168 5.287174 4.290889 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035115 8.655636 7.380571 6.398141 42 H 11.915963 12.911129 12.735728 11.524926 10.406448 43 H 11.054722 12.213197 12.312600 11.262885 10.000604 44 H 7.088353 8.245442 8.554780 7.776743 6.540909 45 H 5.419372 6.517941 6.812135 6.091212 4.901694 46 H 6.433013 7.420053 7.299390 6.144397 4.914528 47 H 6.774090 7.930519 8.086623 7.124345 5.812849 48 H 7.825883 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178349 7.192352 33 H 3.149597 3.674745 4.083367 4.072521 3.594072 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335289 9.139554 10.509373 11.159051 10.518845 38 H 10.049174 10.624133 12.009228 12.842784 12.380978 39 H 8.133348 8.164120 9.446252 10.582465 10.566453 40 H 5.880840 6.106267 7.444985 8.456437 8.301210 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028785 4.975164 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851140 8.754375 8.538561 5.212288 5.205248 37 H 9.142103 8.406938 9.278348 5.630282 6.814948 38 H 11.035546 9.153109 10.906479 7.019327 8.938878 39 H 9.428655 7.389085 9.489444 5.009784 8.078517 40 H 7.113418 6.462144 7.567527 2.739436 5.624333 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958002 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675754 3.642079 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245929 7.406777 6.246588 2.638699 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725862 3.736326 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305357 0.000000 38 H 4.707842 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763598 4.300033 4.958091 2.472513 0.000000 41 H 8.202376 8.801050 10.081890 7.314875 5.415142 42 H 11.087599 12.242172 13.914303 11.557612 9.474970 43 H 9.723906 11.167448 13.133739 11.531390 9.223016 44 H 6.023363 7.103448 9.054744 8.290145 6.096478 45 H 4.826317 5.526134 7.338608 6.660507 4.587275 46 H 5.802899 6.868023 8.444692 6.372240 4.036925 47 H 5.371065 6.958161 8.858621 7.544348 5.157862 48 H 6.700407 8.105633 9.917238 8.081458 5.697081 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392857 6.056013 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508467682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000041 0.000000655 0.000000333 2 9 0.000000325 0.000001105 0.000000691 3 9 -0.000000422 0.000000433 -0.000000052 4 8 -0.000000124 -0.000000027 -0.000000085 5 7 0.000000697 -0.000000228 0.000000440 6 7 0.000000741 -0.000000576 0.000000290 7 7 0.000000980 -0.000000534 0.000000480 8 7 -0.000000082 -0.000000073 0.000000034 9 7 -0.000000453 -0.000002092 -0.000001168 10 6 0.000000862 -0.000000734 0.000000250 11 6 0.000000902 0.000000008 0.000000502 12 6 0.000000510 0.000000185 0.000000353 13 6 0.000000123 0.000000254 0.000000264 14 6 -0.000000124 0.000000642 0.000000101 15 6 -0.000000630 0.000000830 -0.000000065 16 6 -0.000000227 0.000000480 0.000000095 17 6 0.000000021 0.000000204 0.000000006 18 6 -0.000000196 -0.000000058 -0.000000122 19 6 -0.000000308 -0.000001809 -0.000000904 20 6 -0.000000218 -0.000000505 -0.000000370 21 6 -0.000000085 -0.000000706 -0.000000421 22 6 -0.000000239 -0.000001074 -0.000000531 23 6 -0.000000320 -0.000001345 -0.000000780 24 6 -0.000000455 -0.000001138 -0.000000866 25 6 -0.000000465 -0.000000710 -0.000000567 26 6 -0.000000020 0.000000575 0.000000231 27 6 -0.000000083 0.000000363 -0.000000036 28 6 -0.000000223 0.000000638 0.000000045 29 6 -0.000000047 0.000000955 0.000000389 30 6 0.000000155 0.000001129 0.000000528 31 6 0.000000041 0.000001005 0.000000407 32 1 0.000000965 -0.000001122 0.000000184 33 1 0.000000884 0.000000226 0.000000675 34 1 -0.000000209 -0.000000089 -0.000000170 35 1 -0.000000034 0.000000975 0.000000353 36 1 0.000000007 0.000000212 0.000000029 37 1 0.000000098 -0.000000559 -0.000000161 38 1 -0.000000029 -0.000001268 -0.000000511 39 1 -0.000000584 -0.000001339 -0.000000951 40 1 -0.000000486 -0.000000618 -0.000000569 41 1 -0.000000312 0.000000107 -0.000000135 42 1 -0.000000094 0.000001116 0.000000414 43 1 0.000000239 0.000001425 0.000000754 44 1 0.000000576 0.000000456 0.000000593 45 1 0.000000497 0.000000028 0.000000365 46 1 -0.000000726 0.000000551 -0.000000261 47 1 -0.000000750 0.000001033 -0.000000064 48 1 -0.000000636 0.000001012 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000034 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.91D-11 DEPred=-4.83D-12 R= 6.03D+00 Trust test= 6.03D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.74562414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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-0.00000 -0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.978921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695878 2 9 0 -1.993768 10.815516 2.800096 3 9 0 2.388003 9.358647 -0.035178 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111590 11.204811 5.090108 6 7 0 2.123545 10.932240 5.938790 7 7 0 2.689378 12.625402 4.551738 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765745 4.211903 11.969813 10 6 0 3.042736 11.808909 5.576654 11 6 0 1.465904 12.211272 4.272129 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353013 8.343196 4.379385 15 6 0 -1.366642 7.119363 3.456407 16 6 0 -1.476256 7.894443 5.808792 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769283 19 6 0 2.980461 4.691934 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115466 6.359772 10.059214 22 6 0 0.815417 5.786048 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268613 5.359706 9.011275 25 6 0 1.327926 5.932797 8.170690 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185952 9.288719 1.978976 28 6 0 1.300798 9.718919 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868674 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864032 6.076387 33 1 0 0.809917 12.608170 3.509855 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977892 4.142845 36 1 0 -2.733970 7.070128 8.957614 37 1 0 -1.029359 6.766322 10.479660 38 1 0 0.623656 5.733432 11.974786 39 1 0 3.196934 4.969059 8.608393 40 1 0 1.518727 5.986895 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822336 -0.974530 43 1 0 -1.567676 11.481689 0.370867 44 1 0 -0.941760 11.084261 4.839889 45 1 0 -0.250782 10.109814 6.149149 46 1 0 -0.486058 6.498852 3.638391 47 1 0 -2.261374 6.517983 3.635956 48 1 0 -1.366075 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844825 0.000000 6 N 5.932560 5.178541 6.183400 3.081119 1.348558 7 N 7.627054 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342717 12.683193 13.134190 9.003076 10.162462 10 C 7.212741 5.836306 6.158337 4.061085 2.081102 11 C 6.590345 4.010530 5.247917 3.810310 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713002 6.334365 9.519323 4.972457 5.920383 18 C 2.540604 6.347050 8.769555 4.067628 5.338469 19 C 8.183046 11.567436 12.235308 7.969156 9.163717 20 C 3.979620 7.630072 9.466302 4.743876 6.049294 21 C 4.695143 8.722182 10.823926 6.068080 7.047842 22 C 6.069150 9.946566 11.619026 6.954025 7.956446 23 C 6.759137 10.210594 11.197448 6.756148 7.997348 24 C 6.292587 9.301209 9.891617 5.598226 7.132987 25 C 4.977818 7.982347 8.955249 4.460290 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602606 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911407 6.799198 4.784351 3.123217 33 H 6.770914 3.402648 5.061325 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245058 10.599163 6.036193 6.844088 37 H 4.418988 8.735088 11.356071 6.572399 7.302816 38 H 6.765738 10.809876 12.668636 7.976322 8.807545 39 H 7.118186 9.739649 9.728010 5.785076 7.457318 40 H 4.922088 7.360926 7.943734 3.609370 5.608135 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146277 2.310779 6.150720 3.359431 2.072050 45 H 3.494620 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386235 6.569878 3.940319 5.954645 48 H 4.608884 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169080 10.357259 6.777160 16 C 4.712078 6.427649 1.304425 8.888074 5.983161 17 C 6.031015 8.037043 2.305437 7.755987 7.346730 18 C 5.243602 7.367133 1.377548 6.858367 6.549692 19 C 8.245452 10.393314 6.482126 1.162500 9.107791 20 C 5.632266 7.869115 2.461145 5.389699 6.856536 21 C 6.549697 8.800998 3.730702 4.829858 7.730503 22 C 7.272761 9.523529 4.875031 3.508366 8.346554 23 C 7.192204 9.404041 5.085669 2.591194 8.173181 24 C 6.365088 8.535505 4.248330 3.508818 7.347660 25 C 5.532523 7.729251 2.867770 4.830918 6.648179 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499836 4.768887 28 C 5.472385 5.046933 6.526385 12.812883 5.613630 29 C 6.164078 5.500203 7.201683 13.904158 6.285842 30 C 5.905937 5.406412 6.683359 13.777531 6.192896 31 C 4.901069 4.857243 5.358595 12.559021 5.422565 32 H 2.100242 2.150325 6.358956 9.661406 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255717 5.040974 1.904535 8.155327 4.397419 35 H 5.083011 6.122871 3.320554 10.940878 6.138146 36 H 6.901062 8.926675 3.349461 7.712916 8.201053 37 H 6.922079 9.126779 4.072062 5.633705 8.127061 38 H 8.106202 10.337702 5.833590 3.491102 9.148741 39 H 6.621063 8.679496 4.888202 3.492274 7.483232 40 H 5.116805 7.208194 2.520873 5.645223 6.209148 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075383 7.445078 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208581 3.749924 46 H 5.635317 6.960763 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479210 17 C 7.207147 4.782711 4.811489 3.912241 4.669196 18 C 6.670128 4.379780 4.263669 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913417 9.256382 20 C 7.387263 5.359609 5.275727 4.929671 5.473853 21 C 8.380402 6.405434 6.522591 6.142145 6.763098 22 C 9.260063 7.483851 7.588124 7.339696 7.878682 23 C 9.258148 7.670876 7.619602 7.537171 7.927589 24 C 8.369456 6.824724 6.587474 6.593314 6.867899 25 C 7.391688 5.626489 5.332370 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125520 5.740506 5.870769 4.948528 5.668800 37 H 8.625965 6.561996 6.816688 6.309092 7.040205 38 H 10.099639 8.346840 8.550965 8.270925 8.856911 39 H 8.616803 7.279879 6.927651 7.069040 7.210617 40 H 6.838815 5.136505 4.613798 4.607239 4.787300 41 H 4.020807 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995473 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158131 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280309 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845204 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853193 6.606903 11.479462 7.760305 32 H 6.769541 7.948972 7.063358 8.907658 7.160204 33 H 5.721094 7.615809 7.214212 11.288829 8.079673 34 H 2.422265 4.169646 3.154448 7.092792 3.767672 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939299 37 H 4.825908 2.737476 2.728303 4.581502 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777075 8.662184 13.614416 9.866040 44 H 3.376299 5.132751 5.001089 9.872144 6.121534 45 H 2.554506 3.921228 3.532265 8.118606 4.475735 46 H 2.763839 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029672 9.069755 9.021350 7.911974 6.702067 27 C 8.692679 9.599134 9.350890 8.127886 7.044125 28 C 10.075433 10.982007 10.709319 9.464464 8.405331 29 C 10.838702 11.844927 11.698456 10.508234 9.367743 30 C 10.322956 11.429228 11.445690 10.350140 9.120502 31 C 8.969675 10.099879 10.177890 9.134793 7.873260 32 H 7.943734 8.392735 8.114935 7.343029 6.834440 33 H 9.099061 10.063902 10.120569 9.215945 8.157960 34 H 5.100233 5.994695 5.839509 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035125 8.655639 7.380567 6.398136 42 H 11.915971 12.911136 12.735730 11.524921 10.406443 43 H 11.054729 12.213203 12.312600 11.262879 10.000598 44 H 7.088364 8.245449 8.554776 7.776727 6.540894 45 H 5.419385 6.517950 6.812131 6.091194 4.901675 46 H 6.433013 7.420054 7.299396 6.144407 4.914538 47 H 6.774083 7.930515 8.086626 7.124355 5.812859 48 H 7.825883 8.928166 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192350 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024598 9.210832 37 H 8.335304 9.139569 10.509388 11.159065 10.518858 38 H 10.049185 10.624145 12.009241 12.842795 12.380988 39 H 8.133337 8.164110 9.446243 10.582455 10.566442 40 H 5.880825 6.106253 7.444973 8.456426 8.301198 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732264 5.437748 5.220765 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829670 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754385 8.538567 5.212290 5.205248 37 H 9.142117 8.406981 9.278379 5.630296 6.814953 38 H 11.035556 9.153144 10.906501 7.019338 8.938881 39 H 9.428644 7.389033 9.489413 5.009772 8.078513 40 H 7.113404 6.462092 7.567493 2.739415 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958001 4.839484 6.929729 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512086 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801066 10.081904 7.314865 5.415128 42 H 11.087599 12.242185 13.914314 11.557603 9.474959 43 H 9.723906 11.167461 13.133748 11.531379 9.223004 44 H 6.023366 7.103470 9.054758 8.290121 6.096452 45 H 4.826323 5.526161 7.338624 6.660480 4.587242 46 H 5.802896 6.868019 8.444691 6.372253 4.036941 47 H 5.371058 6.958148 8.858612 7.544363 5.157881 48 H 6.700403 8.105631 9.917237 8.081468 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869915 5.981672 4.903236 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508624800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2739 2594. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2951 927. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000060 0.000000693 0.000000215 2 9 0.000000333 0.000001105 0.000000644 3 9 -0.000000361 0.000000436 -0.000000100 4 8 -0.000000159 -0.000000020 -0.000000123 5 7 0.000000713 -0.000000109 0.000000370 6 7 0.000000641 -0.000000544 0.000000128 7 7 0.000001070 -0.000000404 0.000000489 8 7 -0.000000390 0.000000178 -0.000000299 9 7 -0.000000451 -0.000002090 -0.000001162 10 6 0.000000937 -0.000000792 0.000000342 11 6 0.000000818 -0.000000191 0.000000589 12 6 0.000000447 0.000000191 0.000000465 13 6 -0.000000041 0.000000400 0.000000076 14 6 -0.000000222 0.000000698 0.000000197 15 6 -0.000000557 0.000000795 -0.000000058 16 6 0.000000161 0.000000327 0.000000105 17 6 -0.000000136 0.000000222 0.000000131 18 6 -0.000000128 -0.000000096 -0.000000191 19 6 -0.000000497 -0.000001712 -0.000001076 20 6 -0.000000189 -0.000000561 -0.000000266 21 6 -0.000000078 -0.000000683 -0.000000272 22 6 0.000000020 -0.000001173 -0.000000580 23 6 -0.000000340 -0.000001334 -0.000000754 24 6 -0.000000471 -0.000001190 -0.000000665 25 6 -0.000000322 -0.000000824 -0.000000596 26 6 -0.000000002 0.000000560 0.000000267 27 6 -0.000000242 0.000000420 0.000000096 28 6 -0.000000173 0.000000545 0.000000181 29 6 -0.000000109 0.000001002 0.000000327 30 6 0.000000103 0.000001146 0.000000534 31 6 0.000000222 0.000000884 0.000000568 32 1 0.000000985 -0.000001079 0.000000196 33 1 0.000000876 0.000000215 0.000000662 34 1 -0.000000114 -0.000000172 -0.000000160 35 1 -0.000000036 0.000000870 0.000000372 36 1 0.000000012 0.000000192 0.000000128 37 1 0.000000074 -0.000000490 -0.000000168 38 1 -0.000000026 -0.000001223 -0.000000549 39 1 -0.000000647 -0.000001352 -0.000000962 40 1 -0.000000535 -0.000000611 -0.000000614 41 1 -0.000000278 0.000000103 -0.000000174 42 1 -0.000000091 0.000001125 0.000000385 43 1 0.000000230 0.000001432 0.000000740 44 1 0.000000664 0.000000467 0.000000581 45 1 0.000000520 0.000000041 0.000000334 46 1 -0.000000782 0.000000550 -0.000000285 47 1 -0.000000752 0.000001035 -0.000000073 48 1 -0.000000636 0.000001018 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000617 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 0.000000045 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= 7.73D-11 DEPred=-4.98D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.60943008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 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0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.191850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993771 10.815508 2.800090 3 9 0 2.388015 9.358657 -0.035170 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111581 11.204815 5.090110 6 7 0 2.123533 10.932248 5.938795 7 7 0 2.689364 12.625416 4.551749 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765742 4.211888 11.969806 10 6 0 3.042722 11.808922 5.576664 11 6 0 1.465892 12.211280 4.272135 12 6 0 -0.110287 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343191 4.379383 15 6 0 -1.366633 7.119359 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691922 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115445 6.359810 10.059218 22 6 0 0.815438 5.786082 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268594 5.359661 9.011264 25 6 0 1.327909 5.932757 8.170681 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978981 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337351 10.504867 0.054685 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000720 11.864050 6.076401 33 1 0 0.809906 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977883 4.142841 36 1 0 -2.733964 7.070134 8.957618 37 1 0 -1.029321 6.766394 10.479668 38 1 0 0.623692 5.733496 11.974793 39 1 0 3.196900 4.968982 8.608377 40 1 0 1.518694 5.986827 7.104735 41 1 0 1.958579 8.674420 2.424221 42 1 0 0.461081 10.822336 -0.974528 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941768 11.084260 4.839885 45 1 0 -0.250791 10.109816 6.149148 46 1 0 -0.486049 6.498849 3.638393 47 1 0 -2.261365 6.517977 3.635950 48 1 0 -1.366063 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441702 3.878010 5.595184 2.844825 0.000000 6 N 5.932550 5.178542 6.183397 3.081119 1.348558 7 N 7.627044 5.317502 5.639356 4.497262 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342716 12.683196 13.134184 9.003075 10.162470 10 C 7.212731 5.836308 6.158337 4.061087 2.081102 11 C 6.590337 4.010532 5.247917 3.810311 1.344467 12 C 4.083889 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712529 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334364 9.519322 4.972454 5.920375 18 C 2.540604 6.347050 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235302 7.969155 9.163725 20 C 3.979620 7.630074 9.466299 4.743874 6.049294 21 C 4.695145 8.722173 10.823911 6.068066 7.047815 22 C 6.069151 9.946558 11.619012 6.954012 7.956425 23 C 6.759136 10.210596 11.197443 6.756146 7.997354 24 C 6.292585 9.301221 9.891622 5.598238 7.133019 25 C 4.977816 7.982360 8.955255 4.460305 6.109936 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000483 6.911409 6.799199 4.784353 3.123217 33 H 6.770906 3.402651 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245058 10.599161 6.036190 6.844079 37 H 4.418991 8.735068 11.356048 6.572374 7.302765 38 H 6.765741 10.809863 12.668615 7.976304 8.807509 39 H 7.118183 9.739668 9.728024 5.785099 7.457371 40 H 4.922083 7.360947 7.943752 3.609403 5.608195 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765581 5.433817 44 H 4.146270 2.310780 6.150717 3.359431 2.072049 45 H 3.494610 3.840856 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471180 2.622918 5.177454 47 H 3.462107 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877597 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177863 11.268256 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955397 0.000000 11 C 2.201402 1.321580 5.663895 11.337270 2.085684 12 C 2.431923 3.599885 3.369583 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031005 8.037034 2.305437 7.755985 7.346720 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245460 10.393323 6.482125 1.162500 9.107801 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549664 8.800965 3.730699 4.829857 7.730467 22 C 7.272735 9.523502 4.875029 3.508366 8.346525 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365127 8.535544 4.248332 3.508817 7.347701 25 C 5.532563 7.729289 2.867773 4.830918 6.648220 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046936 6.526383 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905937 5.406415 6.683359 13.777530 6.192898 31 C 4.901069 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358958 9.661419 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901050 8.926663 3.349461 7.712912 8.201040 37 H 6.922020 9.126718 4.072056 5.633705 8.126997 38 H 8.106159 10.337656 5.833587 3.491101 9.148691 39 H 6.621127 8.679562 4.888206 3.492273 7.483304 40 H 5.116877 7.208263 2.520879 5.645223 6.209223 41 H 4.180578 4.546513 4.919687 10.691034 4.575846 42 H 7.111250 6.225437 8.275000 14.905522 7.110298 43 H 6.702893 6.075386 7.445078 14.691179 6.961553 44 H 3.259875 3.955162 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760638 9.208590 3.749924 46 H 5.635318 6.960767 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468624 10.540265 7.739108 48 H 6.076570 6.932350 4.175691 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782704 4.811486 3.912242 4.669200 18 C 6.670125 4.379779 4.263667 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913415 9.256375 20 C 7.387263 5.359610 5.275726 4.929671 5.473851 21 C 8.380373 6.405414 6.522578 6.142141 6.763101 22 C 9.260041 7.483837 7.588114 7.339693 7.878682 23 C 9.258154 7.670881 7.619602 7.537169 7.927583 24 C 8.369489 6.824749 6.587486 6.593315 6.867888 25 C 7.391722 5.626515 5.332385 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125510 5.740499 5.870766 4.948529 5.668806 37 H 8.625911 6.561956 6.816663 6.309084 7.040212 38 H 10.099600 8.346815 8.550948 8.270920 8.856915 39 H 8.616859 7.279918 6.927673 7.069044 7.210602 40 H 6.838875 5.136552 4.613827 4.607243 4.787281 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545368 12.896815 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769540 7.948960 7.063353 8.907668 7.160203 33 H 5.721094 7.615802 7.214210 11.288836 8.079673 34 H 2.422264 4.169644 3.154445 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825904 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033663 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515192 8.777074 8.662183 13.614416 9.866040 44 H 3.376300 5.132747 5.001090 9.872152 6.121536 45 H 2.554505 3.921220 3.532263 8.118615 4.475737 46 H 2.763838 4.791492 4.182291 8.565360 5.077939 47 H 2.689289 4.480352 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029659 9.069744 9.021349 7.911984 6.702078 27 C 8.692665 9.599121 9.350886 8.127894 7.044134 28 C 10.075419 10.981994 10.709315 9.464471 8.405339 29 C 10.838690 11.844916 11.698453 10.508242 9.367752 30 C 10.322945 11.429218 11.445689 10.350149 9.120512 31 C 8.969663 10.099869 10.177890 9.134803 7.873271 32 H 7.943696 8.392702 8.114942 7.343075 6.834484 33 H 9.099035 10.063882 10.120574 9.215975 8.157990 34 H 5.100220 5.994684 5.839508 4.721679 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272166 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243311 9.035111 8.655635 7.380574 6.398145 42 H 11.915959 12.911124 12.735727 11.524928 10.406451 43 H 11.054718 12.213194 12.312600 11.262888 10.000608 44 H 7.088347 8.245437 8.554782 7.776751 6.540919 45 H 5.419364 6.517936 6.812138 6.091222 4.901705 46 H 6.433014 7.420053 7.299388 6.144392 4.914523 47 H 6.774094 7.930522 8.086621 7.124340 5.812843 48 H 7.825884 8.928165 8.927559 7.815995 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192352 33 H 3.149598 3.674745 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335281 9.139546 10.509365 11.159043 10.518837 38 H 10.049168 10.624126 12.009222 12.842777 12.380973 39 H 8.133356 8.164127 9.446259 10.582471 10.566459 40 H 5.880849 6.106275 7.444993 8.456445 8.301217 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732268 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401824 48 H 2.662817 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851140 8.754371 8.538559 5.212287 5.205248 37 H 9.142095 8.406912 9.278330 5.630274 6.814945 38 H 11.035540 9.153089 10.906466 7.019322 8.938876 39 H 9.428662 7.389113 9.489463 5.009792 8.078519 40 H 7.113426 6.462172 7.567547 2.739448 5.624335 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958003 4.839486 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512084 48 H 3.062222 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305364 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801042 10.081883 7.314882 5.415151 42 H 11.087599 12.242164 13.914296 11.557618 9.474977 43 H 9.723907 11.167441 13.133733 11.531396 9.223023 44 H 6.023362 7.103435 9.054736 8.290159 6.096494 45 H 4.826314 5.526118 7.338599 6.660522 4.587293 46 H 5.802899 6.868025 8.444694 6.372233 4.036916 47 H 5.371068 6.958169 8.858626 7.544340 5.157851 48 H 6.700409 8.105635 9.917239 8.081453 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392858 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508272877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000095 0.000000643 0.000000315 2 9 0.000000340 0.000001101 0.000000692 3 9 -0.000000397 0.000000424 -0.000000069 4 8 -0.000000135 -0.000000034 -0.000000057 5 7 0.000000672 -0.000000192 0.000000434 6 7 0.000000744 -0.000000593 0.000000343 7 7 0.000000935 -0.000000560 0.000000445 8 7 -0.000000005 -0.000000088 0.000000017 9 7 -0.000000412 -0.000002127 -0.000001130 10 6 0.000000888 -0.000000703 0.000000235 11 6 0.000000892 0.000000015 0.000000489 12 6 0.000000541 0.000000182 0.000000303 13 6 0.000000120 0.000000231 0.000000246 14 6 -0.000000100 0.000000612 0.000000147 15 6 -0.000000676 0.000000859 -0.000000066 16 6 -0.000000486 0.000000538 0.000000049 17 6 -0.000000004 0.000000231 -0.000000033 18 6 -0.000000134 -0.000000104 -0.000000030 19 6 -0.000000387 -0.000001741 -0.000000976 20 6 -0.000000213 -0.000000476 -0.000000453 21 6 -0.000000066 -0.000000738 -0.000000373 22 6 -0.000000248 -0.000001056 -0.000000530 23 6 -0.000000274 -0.000001380 -0.000000750 24 6 -0.000000471 -0.000001140 -0.000000849 25 6 -0.000000454 -0.000000694 -0.000000564 26 6 0.000000014 0.000000577 0.000000139 27 6 -0.000000158 0.000000380 0.000000020 28 6 -0.000000244 0.000000650 0.000000045 29 6 -0.000000006 0.000000945 0.000000363 30 6 0.000000104 0.000001135 0.000000602 31 6 0.000000078 0.000000959 0.000000414 32 1 0.000000963 -0.000001132 0.000000191 33 1 0.000000922 0.000000226 0.000000717 34 1 -0.000000201 -0.000000074 -0.000000174 35 1 0.000000012 0.000000989 0.000000360 36 1 -0.000000034 0.000000210 0.000000053 37 1 0.000000091 -0.000000562 -0.000000158 38 1 -0.000000037 -0.000001258 -0.000000529 39 1 -0.000000596 -0.000001338 -0.000000961 40 1 -0.000000478 -0.000000637 -0.000000565 41 1 -0.000000326 0.000000116 -0.000000133 42 1 -0.000000093 0.000001122 0.000000401 43 1 0.000000236 0.000001431 0.000000739 44 1 0.000000580 0.000000443 0.000000636 45 1 0.000000491 0.000000043 0.000000356 46 1 -0.000000714 0.000000550 -0.000000261 47 1 -0.000000731 0.000001024 -0.000000076 48 1 -0.000000636 0.000000990 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000617 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 0.000000036 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.73D-11 DEPred=-1.19D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.78604771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.094854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090109 6 7 0 2.123542 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551742 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042732 11.808912 5.576657 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366639 7.119362 3.456405 16 6 0 -1.476256 7.894442 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327920 5.932782 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504868 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864036 6.076391 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029346 6.766349 10.479663 38 1 0 0.623670 5.733458 11.974789 39 1 0 3.196922 4.969031 8.608388 40 1 0 1.518715 5.986870 7.104744 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822338 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 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6.334364 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722178 10.823921 6.068075 7.047831 22 C 6.069150 9.946562 11.619022 6.954020 7.956436 23 C 6.759137 10.210594 11.197447 6.756147 7.997349 24 C 6.292587 9.301213 9.891621 5.598231 7.132997 25 C 4.977818 7.982351 8.955252 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000491 6.911408 6.799196 4.784351 3.123217 33 H 6.770911 3.402649 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844085 37 H 4.418989 8.735079 11.356063 6.572390 7.302796 38 H 6.765739 10.809870 12.668629 7.976315 8.807530 39 H 7.118185 9.739656 9.728017 5.785084 7.457336 40 H 4.922086 7.360934 7.943742 3.609382 5.608157 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494617 3.840855 6.765599 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940319 5.954645 48 H 4.608885 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955388 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983161 17 C 6.031012 8.037040 2.305437 7.755986 7.346727 18 C 5.243600 7.367131 1.377548 6.858367 6.549690 19 C 8.245453 10.393315 6.482126 1.162500 9.107793 20 C 5.632264 7.869114 2.461145 5.389698 6.856535 21 C 6.549684 8.800984 3.730701 4.829858 7.730489 22 C 7.272750 9.523518 4.875030 3.508366 8.346542 23 C 7.192205 9.404042 5.085669 2.591194 8.173181 24 C 6.365100 8.535518 4.248331 3.508818 7.347674 25 C 5.532537 7.729264 2.867771 4.830918 6.648193 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472383 5.046933 6.526385 12.812882 5.613629 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901068 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661408 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138147 36 H 6.901059 8.926671 3.349461 7.712915 8.201049 37 H 6.922057 9.126755 4.072060 5.633705 8.127036 38 H 8.106185 10.337684 5.833589 3.491102 9.148721 39 H 6.621085 8.679519 4.888204 3.492273 7.483257 40 H 5.116831 7.208219 2.520876 5.645223 6.209175 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111249 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635316 6.960764 2.985410 9.629149 6.663779 47 H 6.634472 7.915123 3.468625 10.540270 7.739107 48 H 6.076571 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670127 4.379779 4.263668 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256380 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380390 6.405426 6.522586 6.142144 6.763099 22 C 9.260053 7.483844 7.588120 7.339695 7.878682 23 C 9.258149 7.670876 7.619602 7.537170 7.927588 24 C 8.369467 6.824732 6.587478 6.593315 6.867896 25 C 7.391700 5.626498 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125517 5.740504 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099623 8.346829 8.550958 8.270923 8.856913 39 H 8.616823 7.279892 6.927659 7.069042 7.210613 40 H 6.838837 5.136522 4.613809 4.607241 4.787294 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948968 7.063356 8.907659 7.160203 33 H 5.721094 7.615806 7.214211 11.288830 8.079672 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614416 9.866039 44 H 3.376299 5.132749 5.001088 9.872145 6.121533 45 H 2.554505 3.921226 3.532264 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599130 9.350889 8.127890 7.044129 28 C 10.075428 10.982003 10.709319 9.464467 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322952 11.429224 11.445690 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134797 7.873264 32 H 7.943719 8.392721 8.114936 7.343044 6.834455 33 H 9.099050 10.063893 10.120569 9.215955 8.157970 34 H 5.100228 5.994691 5.839509 4.721673 3.527330 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272168 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243321 9.035120 8.655638 7.380571 6.398140 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245443 8.554776 7.776735 6.540902 45 H 5.419376 6.517943 6.812132 6.091203 4.901685 46 H 6.433014 7.420055 7.299394 6.144403 4.914534 47 H 6.774087 7.930518 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415524 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997051 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518850 38 H 10.049179 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880834 6.106262 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851140 8.754381 8.538564 5.212289 5.205248 37 H 9.142108 8.406955 9.278359 5.630288 6.814950 38 H 11.035549 9.153122 10.906486 7.019331 8.938879 39 H 9.428650 7.389061 9.489430 5.009779 8.078516 40 H 7.113413 6.462121 7.567513 2.739428 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406775 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314872 5.415138 42 H 11.087599 12.242177 13.914308 11.557610 9.474967 43 H 9.723906 11.167452 13.133742 11.531386 9.223012 44 H 6.023364 7.103455 9.054748 8.290134 6.096467 45 H 4.826320 5.526144 7.338613 6.660494 4.587260 46 H 5.802897 6.868022 8.444693 6.372247 4.036933 47 H 5.371061 6.958156 8.858617 7.544356 5.157871 48 H 6.700405 8.105632 9.917238 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508973230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3141 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 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 -0.000000026 0.000000696 0.000000206 2 9 0.000000292 0.000001125 0.000000666 3 9 -0.000000357 0.000000430 -0.000000100 4 8 -0.000000143 -0.000000023 -0.000000131 5 7 0.000000696 -0.000000063 0.000000347 6 7 0.000000668 -0.000000554 0.000000162 7 7 0.000001055 -0.000000397 0.000000462 8 7 -0.000000316 0.000000141 -0.000000224 9 7 -0.000000479 -0.000002078 -0.000001186 10 6 0.000000942 -0.000000804 0.000000354 11 6 0.000000801 -0.000000207 0.000000576 12 6 0.000000443 0.000000182 0.000000437 13 6 -0.000000044 0.000000439 0.000000053 14 6 -0.000000211 0.000000662 0.000000188 15 6 -0.000000568 0.000000808 -0.000000064 16 6 0.000000013 0.000000365 0.000000101 17 6 -0.000000102 0.000000225 0.000000108 18 6 -0.000000097 -0.000000113 -0.000000180 19 6 -0.000000324 -0.000001806 -0.000000925 20 6 -0.000000214 -0.000000534 -0.000000338 21 6 -0.000000054 -0.000000705 -0.000000257 22 6 -0.000000068 -0.000001132 -0.000000550 23 6 -0.000000437 -0.000001279 -0.000000828 24 6 -0.000000465 -0.000001179 -0.000000754 25 6 -0.000000336 -0.000000806 -0.000000581 26 6 0.000000017 0.000000544 0.000000254 27 6 -0.000000279 0.000000431 0.000000116 28 6 -0.000000203 0.000000567 0.000000164 29 6 -0.000000084 0.000000982 0.000000330 30 6 0.000000089 0.000001154 0.000000538 31 6 0.000000292 0.000000851 0.000000544 32 1 0.000000985 -0.000001083 0.000000197 33 1 0.000000895 0.000000218 0.000000681 34 1 -0.000000123 -0.000000174 -0.000000140 35 1 -0.000000024 0.000000878 0.000000376 36 1 -0.000000012 0.000000193 0.000000129 37 1 0.000000063 -0.000000507 -0.000000166 38 1 -0.000000025 -0.000001239 -0.000000550 39 1 -0.000000626 -0.000001347 -0.000000957 40 1 -0.000000520 -0.000000609 -0.000000608 41 1 -0.000000277 0.000000101 -0.000000174 42 1 -0.000000094 0.000001126 0.000000391 43 1 0.000000230 0.000001435 0.000000736 44 1 0.000000676 0.000000458 0.000000607 45 1 0.000000515 0.000000037 0.000000339 46 1 -0.000000780 0.000000550 -0.000000284 47 1 -0.000000747 0.000001032 -0.000000075 48 1 -0.000000638 0.000001009 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.91D-11 DEPred=-5.09D-12 R= 5.71D+00 Trust test= 5.71D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.26700536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 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1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.453188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993771 10.815509 2.800091 3 9 0 2.388013 9.358656 -0.035171 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111582 11.204815 5.090110 6 7 0 2.123535 10.932247 5.938795 7 7 0 2.689365 12.625414 4.551747 8 7 0 -0.489882 7.380823 6.490543 9 7 0 3.765742 4.211890 11.969807 10 6 0 3.042723 11.808920 5.576662 11 6 0 1.465893 12.211279 4.272134 12 6 0 -0.110286 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366634 7.119359 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864778 7.031655 7.769281 19 6 0 2.980459 4.691923 11.259663 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115447 6.359806 10.059217 22 6 0 0.815435 5.786078 10.908557 23 6 0 2.015122 5.281610 10.386988 24 6 0 2.268596 5.359666 9.011266 25 6 0 1.327910 5.932761 8.170682 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185956 9.288724 1.978980 28 6 0 1.300805 9.718924 0.666420 29 6 0 0.337350 10.504868 0.054685 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000722 11.864048 6.076398 33 1 0 0.809907 12.608175 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977884 4.142841 36 1 0 -2.733965 7.070134 8.957617 37 1 0 -1.029326 6.766386 10.479667 38 1 0 0.623688 5.733489 11.974792 39 1 0 3.196904 4.968991 8.608379 40 1 0 1.518698 5.986835 7.104737 41 1 0 1.958578 8.674419 2.424220 42 1 0 0.461079 10.822337 -0.974528 43 1 0 -1.567675 11.481683 0.370863 44 1 0 -0.941767 11.084260 4.839887 45 1 0 -0.250790 10.109815 6.149149 46 1 0 -0.486050 6.498849 3.638392 47 1 0 -2.261365 6.517977 3.635951 48 1 0 -1.366065 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792783 0.000000 5 N 5.441702 3.878010 5.595184 2.844825 0.000000 6 N 5.932551 5.178542 6.183397 3.081119 1.348558 7 N 7.627045 5.317501 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134185 9.003075 10.162469 10 C 7.212732 5.836308 6.158337 4.061087 2.081102 11 C 6.590337 4.010531 5.247918 3.810311 1.344467 12 C 4.083890 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712528 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920376 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235303 7.969155 9.163724 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722173 10.823913 6.068068 7.047818 22 C 6.069151 9.946558 11.619014 6.954014 7.956427 23 C 6.759136 10.210596 11.197444 6.756147 7.997353 24 C 6.292586 9.301220 9.891622 5.598237 7.133015 25 C 4.977817 7.982358 8.955255 4.460303 6.109932 26 C 5.261050 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000484 6.911409 6.799198 4.784353 3.123217 33 H 6.770906 3.402650 5.061327 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844079 37 H 4.418991 8.735069 11.356051 6.572377 7.302771 38 H 6.765740 10.809864 12.668618 7.976306 8.807513 39 H 7.118184 9.739666 9.728023 5.785096 7.457365 40 H 4.922084 7.360945 7.943750 3.609400 5.608189 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146270 2.310780 6.150718 3.359431 2.072049 45 H 3.494611 3.840856 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471179 2.622918 5.177453 47 H 3.462106 4.386234 6.569879 3.940319 5.954645 48 H 4.608889 3.467645 4.877598 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177862 11.268255 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955396 0.000000 11 C 2.201402 1.321580 5.663894 11.337270 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357252 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031006 8.037034 2.305437 7.755985 7.346721 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245459 10.393322 6.482126 1.162500 9.107800 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549668 8.800969 3.730699 4.829857 7.730472 22 C 7.272738 9.523505 4.875029 3.508366 8.346528 23 C 7.192209 9.404047 5.085669 2.591194 8.173186 24 C 6.365122 8.535540 4.248332 3.508817 7.347697 25 C 5.532558 7.729285 2.867773 4.830918 6.648216 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472383 5.046935 6.526384 12.812880 5.613631 29 C 6.164078 5.500205 7.201682 13.904156 6.285844 30 C 5.905937 5.406414 6.683359 13.777530 6.192898 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358958 9.661418 1.081913 33 H 3.230183 2.148998 6.156227 12.280280 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901052 8.926664 3.349461 7.712913 8.201041 37 H 6.922027 9.126725 4.072057 5.633705 8.127004 38 H 8.106164 10.337661 5.833587 3.491101 9.148697 39 H 6.621120 8.679555 4.888206 3.492273 7.483296 40 H 5.116870 7.208256 2.520879 5.645223 6.209215 41 H 4.180578 4.546513 4.919688 10.691035 4.575846 42 H 7.111250 6.225437 8.275000 14.905523 7.110297 43 H 6.702893 6.075385 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521520 4.186220 2.760637 9.208589 3.749924 46 H 5.635317 6.960767 2.985407 9.629142 6.663782 47 H 6.634472 7.915125 3.468623 10.540266 7.739108 48 H 6.076571 6.932350 4.175691 11.318297 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207140 4.782705 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375942 8.958930 8.918264 8.913416 9.256376 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380376 6.405416 6.522580 6.142142 6.763100 22 C 9.260043 7.483838 7.588115 7.339693 7.878682 23 C 9.258153 7.670879 7.619602 7.537170 7.927584 24 C 8.369486 6.824745 6.587485 6.593315 6.867889 25 C 7.391718 5.626512 5.332383 5.231775 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399751 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125511 5.740500 5.870766 4.948528 5.668805 37 H 8.625917 6.561960 6.816666 6.309085 7.040212 38 H 10.099604 8.346817 8.550950 8.270920 8.856915 39 H 8.616853 7.279913 6.927670 7.069043 7.210604 40 H 6.838869 5.136546 4.613824 4.607243 4.787283 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755401 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948962 7.063354 8.907667 7.160203 33 H 5.721094 7.615803 7.214210 11.288835 8.079673 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376299 5.132746 5.001089 9.872150 6.121535 45 H 2.554505 3.921221 3.532263 8.118613 4.475736 46 H 2.763839 4.791492 4.182291 8.565362 5.077940 47 H 2.689289 4.480351 4.393033 9.430386 5.579093 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069745 9.021349 7.911983 6.702077 27 C 8.692667 9.599123 9.350887 8.127893 7.044133 28 C 10.075420 10.981996 10.709316 9.464470 8.405338 29 C 10.838691 11.844917 11.698454 10.508242 9.367751 30 C 10.322946 11.429219 11.445689 10.350148 9.120511 31 C 8.969664 10.099870 10.177890 9.134802 7.873270 32 H 7.943701 8.392706 8.114941 7.343071 6.834479 33 H 9.099038 10.063884 10.120573 9.215971 8.157987 34 H 5.100221 5.994686 5.839508 4.721678 3.527337 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243312 9.035112 8.655636 7.380574 6.398145 42 H 11.915960 12.911126 12.735727 11.524928 10.406451 43 H 11.054719 12.213195 12.312599 11.262887 10.000606 44 H 7.088348 8.245438 8.554781 7.776748 6.540915 45 H 5.419366 6.517937 6.812136 6.091218 4.901701 46 H 6.433014 7.420053 7.299389 6.144394 4.914525 47 H 6.774093 7.930521 8.086622 7.124342 5.812845 48 H 7.825884 8.928166 8.927560 7.815997 6.534530 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335283 9.139548 10.509368 11.159045 10.518839 38 H 10.049170 10.624128 12.009224 12.842779 12.380974 39 H 8.133354 8.164125 9.446257 10.582470 10.566457 40 H 5.880846 6.106273 7.444991 8.456443 8.301215 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028785 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754373 8.538559 5.212287 5.205248 37 H 9.142097 8.406920 9.278335 5.630277 6.814946 38 H 11.035542 9.153095 10.906469 7.019323 8.938876 39 H 9.428660 7.389105 9.489457 5.009790 8.078518 40 H 7.113423 6.462164 7.567541 2.739445 5.624335 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958002 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406777 6.246590 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472513 0.000000 41 H 8.202375 8.801045 10.081886 7.314881 5.415149 42 H 11.087599 12.242166 13.914298 11.557617 9.474975 43 H 9.723906 11.167443 13.133734 11.531394 9.223021 44 H 6.023361 7.103437 9.054737 8.290154 6.096489 45 H 4.826315 5.526122 7.338601 6.660517 4.587287 46 H 5.802899 6.868025 8.444694 6.372235 4.036919 47 H 5.371067 6.958166 8.858624 7.544342 5.157855 48 H 6.700408 8.105634 9.917239 8.081455 5.697077 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490490 6.392858 6.056013 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508479934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000012 0.000000649 0.000000332 2 9 0.000000317 0.000001111 0.000000696 3 9 -0.000000419 0.000000430 -0.000000049 4 8 -0.000000104 -0.000000034 -0.000000085 5 7 0.000000645 -0.000000203 0.000000422 6 7 0.000000782 -0.000000599 0.000000337 7 7 0.000000955 -0.000000557 0.000000486 8 7 -0.000000024 -0.000000090 0.000000053 9 7 -0.000000394 -0.000002132 -0.000001113 10 6 0.000000860 -0.000000702 0.000000215 11 6 0.000000956 0.000000027 0.000000487 12 6 0.000000498 0.000000169 0.000000336 13 6 0.000000119 0.000000260 0.000000271 14 6 -0.000000126 0.000000620 0.000000106 15 6 -0.000000638 0.000000839 -0.000000064 16 6 -0.000000347 0.000000510 0.000000075 17 6 0.000000029 0.000000206 -0.000000002 18 6 -0.000000196 -0.000000070 -0.000000093 19 6 -0.000000503 -0.000001682 -0.000001084 20 6 -0.000000217 -0.000000494 -0.000000402 21 6 -0.000000073 -0.000000719 -0.000000400 22 6 -0.000000172 -0.000001101 -0.000000547 23 6 -0.000000237 -0.000001394 -0.000000718 24 6 -0.000000459 -0.000001151 -0.000000777 25 6 -0.000000458 -0.000000708 -0.000000552 26 6 -0.000000011 0.000000565 0.000000230 27 6 -0.000000078 0.000000358 -0.000000037 28 6 -0.000000234 0.000000648 0.000000031 29 6 -0.000000035 0.000000945 0.000000394 30 6 0.000000145 0.000001132 0.000000538 31 6 0.000000035 0.000001014 0.000000385 32 1 0.000000958 -0.000001128 0.000000186 33 1 0.000000886 0.000000227 0.000000685 34 1 -0.000000209 -0.000000089 -0.000000164 35 1 -0.000000025 0.000000982 0.000000355 36 1 -0.000000005 0.000000216 0.000000025 37 1 0.000000092 -0.000000566 -0.000000164 38 1 -0.000000042 -0.000001264 -0.000000531 39 1 -0.000000601 -0.000001324 -0.000000958 40 1 -0.000000482 -0.000000618 -0.000000570 41 1 -0.000000312 0.000000105 -0.000000132 42 1 -0.000000096 0.000001118 0.000000416 43 1 0.000000242 0.000001425 0.000000753 44 1 0.000000579 0.000000458 0.000000607 45 1 0.000000495 0.000000023 0.000000371 46 1 -0.000000722 0.000000549 -0.000000260 47 1 -0.000000746 0.000001031 -0.000000066 48 1 -0.000000637 0.000001009 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000039 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.32D-11 DEPred=-3.45D-12 R=-6.72D+00 Trust test=-6.72D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.54082897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05679 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97793 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 -0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86643 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10478 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87563 0.00000 0.00000 0.00003 0.00003 2.87565 D74 -0.26699 0.00000 0.00000 0.00003 0.00003 -0.26696 D75 -0.28152 0.00000 0.00000 0.00003 0.00003 -0.28149 D76 2.85905 0.00000 0.00000 0.00003 0.00003 2.85908 D77 3.13090 0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.072234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695878 2 9 0 -1.993768 10.815516 2.800096 3 9 0 2.388004 9.358648 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204811 5.090108 6 7 0 2.123545 10.932240 5.938790 7 7 0 2.689377 12.625403 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211904 11.969813 10 6 0 3.042735 11.808909 5.576654 11 6 0 1.465903 12.211273 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476256 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980460 4.691934 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115465 6.359775 10.059214 22 6 0 0.815419 5.786051 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268612 5.359703 9.011274 25 6 0 1.327925 5.932794 8.170689 26 6 0 0.069553 9.646426 2.735329 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666416 29 6 0 0.337345 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864033 6.076386 33 1 0 0.809915 12.608171 3.509857 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977891 4.142845 36 1 0 -2.733970 7.070128 8.957614 37 1 0 -1.029357 6.766327 10.479661 38 1 0 0.623659 5.733438 11.974786 39 1 0 3.196932 4.969054 8.608392 40 1 0 1.518725 5.986890 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461073 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250782 10.109813 6.149149 46 1 0 -0.486057 6.498852 3.638391 47 1 0 -2.261373 6.517983 3.635955 48 1 0 -1.366075 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844826 0.000000 6 N 5.932560 5.178541 6.183399 3.081119 1.348558 7 N 7.627053 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375934 9 N 9.342716 12.683193 13.134190 9.003075 10.162461 10 C 7.212741 5.836306 6.158336 4.061085 2.081102 11 C 6.590344 4.010529 5.247918 3.810310 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713002 6.334364 9.519323 4.972457 5.920383 18 C 2.540604 6.347049 8.769556 4.067627 5.338469 19 C 8.183046 11.567435 12.235308 7.969155 9.163717 20 C 3.979620 7.630072 9.466302 4.743876 6.049293 21 C 4.695143 8.722181 10.823925 6.068079 7.047840 22 C 6.069150 9.946564 11.619026 6.954024 7.956443 23 C 6.759137 10.210594 11.197449 6.756147 7.997348 24 C 6.292587 9.301210 9.891618 5.598227 7.132988 25 C 4.977818 7.982348 8.955250 4.460291 6.109905 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911407 6.799197 4.784351 3.123217 33 H 6.770913 3.402648 5.061327 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844088 37 H 4.418988 8.735086 11.356070 6.572397 7.302812 38 H 6.765738 10.809874 12.668635 7.976321 8.807542 39 H 7.118186 9.739650 9.728012 5.785078 7.457321 40 H 4.922088 7.360927 7.943736 3.609372 5.608139 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386235 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369579 10.035224 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357258 6.777160 16 C 4.712078 6.427649 1.304425 8.888074 5.983161 17 C 6.031015 8.037042 2.305437 7.755986 7.346730 18 C 5.243602 7.367133 1.377548 6.858367 6.549692 19 C 8.245451 10.393314 6.482126 1.162500 9.107792 20 C 5.632265 7.869115 2.461145 5.389698 6.856536 21 C 6.549694 8.800995 3.730702 4.829857 7.730501 22 C 7.272758 9.523527 4.875031 3.508366 8.346552 23 C 7.192204 9.404041 5.085669 2.591194 8.173181 24 C 6.365090 8.535508 4.248330 3.508817 7.347663 25 C 5.532526 7.729254 2.867770 4.830918 6.648182 26 C 4.016760 4.363155 4.421263 11.334530 4.646426 27 C 4.388663 4.473572 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812883 5.613629 29 C 6.164078 5.500202 7.201683 13.904158 6.285842 30 C 5.905937 5.406411 6.683359 13.777530 6.192896 31 C 4.901068 4.857242 5.358595 12.559020 5.422564 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122871 3.320553 10.940878 6.138146 36 H 6.901062 8.926674 3.349461 7.712916 8.201053 37 H 6.922075 9.126774 4.072062 5.633705 8.127057 38 H 8.106199 10.337699 5.833590 3.491102 9.148737 39 H 6.621067 8.679501 4.888203 3.492273 7.483237 40 H 5.116810 7.208199 2.520874 5.645222 6.209153 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110295 43 H 6.702892 6.075382 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079740 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635317 6.960763 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670128 4.379780 4.263668 3.667413 4.342863 19 C 10.375935 8.958924 8.918263 8.913417 9.256382 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380399 6.405432 6.522590 6.142145 6.763098 22 C 9.260061 7.483849 7.588123 7.339696 7.878682 23 C 9.258148 7.670875 7.619602 7.537171 7.927589 24 C 8.369458 6.824725 6.587475 6.593314 6.867899 25 C 7.391691 5.626490 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740506 5.870769 4.948528 5.668801 37 H 8.625960 6.561992 6.816686 6.309091 7.040206 38 H 10.099635 8.346837 8.550963 8.270924 8.856912 39 H 8.616807 7.279881 6.927652 7.069040 7.210617 40 H 6.838819 5.136508 4.613800 4.607239 4.787299 41 H 4.020808 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087941 31 C 4.528002 6.853193 6.606903 11.479461 7.760305 32 H 6.769542 7.948972 7.063358 8.907658 7.160205 33 H 5.721094 7.615808 7.214212 11.288828 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080639 2.215284 6.603785 2.939299 37 H 4.825908 2.737477 2.728303 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866040 44 H 3.376298 5.132750 5.001088 9.872143 6.121533 45 H 2.554506 3.921228 3.532264 8.118605 4.475734 46 H 2.763839 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021350 7.911975 6.702067 27 C 8.692678 9.599133 9.350889 8.127887 7.044126 28 C 10.075432 10.982006 10.709319 9.464465 8.405332 29 C 10.838701 11.844926 11.698456 10.508235 9.367744 30 C 10.322955 11.429227 11.445690 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134794 7.873261 32 H 7.943732 8.392733 8.114936 7.343032 6.834443 33 H 9.099058 10.063900 10.120568 9.215947 8.157962 34 H 5.100232 5.994694 5.839509 4.721669 3.527326 35 H 6.800814 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035124 8.655639 7.380568 6.398137 42 H 11.915970 12.911135 12.735730 11.524922 10.406444 43 H 11.054727 12.213202 12.312599 11.262880 10.000598 44 H 7.088362 8.245447 8.554775 7.776728 6.540894 45 H 5.419383 6.517948 6.812130 6.091195 4.901676 46 H 6.433013 7.420055 7.299396 6.144407 4.914538 47 H 6.774084 7.930515 8.086626 7.124355 5.812858 48 H 7.825883 8.928167 8.927566 7.816006 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615571 5.598573 6.415524 7.178346 7.192349 33 H 3.149596 3.674745 4.083368 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305981 9.593718 10.024598 9.210831 37 H 8.335302 9.139568 10.509387 11.159063 10.518856 38 H 10.049184 10.624144 12.009240 12.842794 12.380987 39 H 8.133338 8.164111 9.446245 10.582457 10.566443 40 H 5.880827 6.106255 7.444975 8.456428 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754385 8.538566 5.212290 5.205248 37 H 9.142115 8.406977 9.278374 5.630295 6.814952 38 H 11.035554 9.153140 10.906497 7.019336 8.938880 39 H 9.428645 7.389039 9.489416 5.009773 8.078514 40 H 7.113406 6.462098 7.567497 2.739418 5.624330 41 H 3.368912 5.261414 4.239397 3.170842 4.520486 42 H 3.389608 7.957999 4.839484 6.929729 6.060678 43 H 2.135774 7.981625 4.095748 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025011 46 H 4.245928 7.406774 6.246587 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305347 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801064 10.081902 7.314867 5.415130 42 H 11.087599 12.242184 13.914313 11.557605 9.474961 43 H 9.723906 11.167459 13.133746 11.531380 9.223006 44 H 6.023365 7.103466 9.054755 8.290123 6.096454 45 H 4.826322 5.526157 7.338621 6.660482 4.587245 46 H 5.802896 6.868020 8.444692 6.372253 4.036940 47 H 5.371058 6.958149 8.858613 7.544362 5.157879 48 H 6.700404 8.105631 9.917238 8.081467 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903236 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508962639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2963 2784. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000070 0.000000699 0.000000205 2 9 0.000000344 0.000001102 0.000000632 3 9 -0.000000353 0.000000435 -0.000000107 4 8 -0.000000159 -0.000000020 -0.000000116 5 7 0.000000744 -0.000000089 0.000000371 6 7 0.000000613 -0.000000536 0.000000091 7 7 0.000001093 -0.000000366 0.000000474 8 7 -0.000000419 0.000000190 -0.000000305 9 7 -0.000000519 -0.000002047 -0.000001223 10 6 0.000000934 -0.000000825 0.000000375 11 6 0.000000779 -0.000000242 0.000000604 12 6 0.000000451 0.000000198 0.000000483 13 6 -0.000000050 0.000000424 0.000000061 14 6 -0.000000238 0.000000697 0.000000207 15 6 -0.000000547 0.000000791 -0.000000061 16 6 0.000000201 0.000000318 0.000000117 17 6 -0.000000123 0.000000212 0.000000148 18 6 -0.000000120 -0.000000099 -0.000000196 19 6 -0.000000171 -0.000001913 -0.000000782 20 6 -0.000000187 -0.000000571 -0.000000245 21 6 -0.000000107 -0.000000654 -0.000000342 22 6 -0.000000175 -0.000001088 -0.000000516 23 6 -0.000000434 -0.000001277 -0.000000841 24 6 -0.000000445 -0.000001170 -0.000000886 25 6 -0.000000387 -0.000000794 -0.000000612 26 6 0.000000001 0.000000556 0.000000270 27 6 -0.000000252 0.000000422 0.000000109 28 6 -0.000000164 0.000000533 0.000000199 29 6 -0.000000119 0.000001008 0.000000317 30 6 0.000000093 0.000001148 0.000000538 31 6 0.000000224 0.000000885 0.000000586 32 1 0.000000996 -0.000001073 0.000000197 33 1 0.000000875 0.000000220 0.000000654 34 1 -0.000000111 -0.000000172 -0.000000165 35 1 -0.000000039 0.000000859 0.000000372 36 1 0.000000018 0.000000194 0.000000121 37 1 0.000000095 -0.000000498 -0.000000166 38 1 -0.000000009 -0.000001235 -0.000000506 39 1 -0.000000609 -0.000001373 -0.000000951 40 1 -0.000000531 -0.000000615 -0.000000596 41 1 -0.000000275 0.000000104 -0.000000180 42 1 -0.000000091 0.000001126 0.000000381 43 1 0.000000231 0.000001432 0.000000738 44 1 0.000000673 0.000000465 0.000000578 45 1 0.000000524 0.000000040 0.000000326 46 1 -0.000000788 0.000000549 -0.000000287 47 1 -0.000000755 0.000001035 -0.000000073 48 1 -0.000000637 0.000001019 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000049 Search for a local minimum. Step number 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= -3.18D-11 DEPred=-8.07D-12 R= 3.94D+00 Trust test= 3.94D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.17819388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 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0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.384490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993772 10.815507 2.800089 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111580 11.204816 5.090111 6 7 0 2.123532 10.932249 5.938796 7 7 0 2.689362 12.625417 4.551750 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765742 4.211887 11.969805 10 6 0 3.042720 11.808923 5.576665 11 6 0 1.465891 12.211280 4.272136 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343191 4.379382 15 6 0 -1.366632 7.119358 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691921 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359816 10.059218 22 6 0 0.815440 5.786088 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268592 5.359655 9.011263 25 6 0 1.327906 5.932751 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337352 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864051 6.076402 33 1 0 0.809905 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977881 4.142840 36 1 0 -2.733963 7.070134 8.957618 37 1 0 -1.029316 6.766405 10.479669 38 1 0 0.623698 5.733506 11.974794 39 1 0 3.196895 4.968971 8.608376 40 1 0 1.518689 5.986817 7.104733 41 1 0 1.958579 8.674421 2.424222 42 1 0 0.461082 10.822337 -0.974528 43 1 0 -1.567674 11.481682 0.370861 44 1 0 -0.941769 11.084259 4.839885 45 1 0 -0.250792 10.109815 6.149148 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261363 6.517975 3.635949 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441701 3.878011 5.595183 2.844825 0.000000 6 N 5.932549 5.178542 6.183397 3.081118 1.348558 7 N 7.627043 5.317502 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342716 12.683197 13.134184 9.003075 10.162471 10 C 7.212729 5.836309 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825650 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769552 4.067625 5.338465 19 C 8.183045 11.567439 12.235302 7.969155 9.163725 20 C 3.979620 7.630073 9.466298 4.743874 6.049293 21 C 4.695145 8.722171 10.823909 6.068064 7.047810 22 C 6.069151 9.946557 11.619010 6.954010 7.956421 23 C 6.759136 10.210596 11.197442 6.756146 7.997353 24 C 6.292585 9.301223 9.891624 5.598240 7.133023 25 C 4.977816 7.982361 8.955257 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684737 3.674167 32 H 8.000482 6.911409 6.799198 4.784353 3.123217 33 H 6.770905 3.402651 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036189 6.844077 37 H 4.418991 8.735064 11.356045 6.572371 7.302757 38 H 6.765741 10.809860 12.668613 7.976301 8.807503 39 H 7.118183 9.739671 9.728026 5.785102 7.457378 40 H 4.922082 7.360950 7.943755 3.609408 5.608204 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765581 5.433817 44 H 4.146269 2.310780 6.150717 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177454 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177863 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037032 2.305437 7.755985 7.346718 18 C 5.243596 7.367128 1.377548 6.858367 6.549686 19 C 8.245461 10.393323 6.482126 1.162500 9.107801 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549658 8.800959 3.730698 4.829858 7.730462 22 C 7.272730 9.523497 4.875029 3.508366 8.346520 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365131 8.535549 4.248332 3.508818 7.347707 25 C 5.532568 7.729294 2.867773 4.830918 6.648225 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046936 6.526383 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905937 5.406415 6.683359 13.777531 6.192898 31 C 4.901069 4.857246 5.358595 12.559021 5.422567 32 H 2.100243 2.150325 6.358958 9.661419 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201038 37 H 6.922011 9.126708 4.072055 5.633706 8.126986 38 H 8.106152 10.337648 5.833586 3.491102 9.148683 39 H 6.621136 8.679571 4.888207 3.492273 7.483313 40 H 5.116887 7.208273 2.520880 5.645223 6.209233 41 H 4.180578 4.546513 4.919687 10.691034 4.575845 42 H 7.111250 6.225438 8.275000 14.905522 7.110298 43 H 6.702893 6.075386 7.445077 14.691179 6.961553 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960768 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379778 4.263666 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913416 9.256375 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380368 6.405410 6.522576 6.142140 6.763101 22 C 9.260037 7.483834 7.588112 7.339692 7.878682 23 C 9.258153 7.670881 7.619602 7.537169 7.927583 24 C 8.369494 6.824752 6.587488 6.593316 6.867886 25 C 7.391726 5.626518 5.332387 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625902 6.561950 6.816659 6.309083 7.040213 38 H 10.099593 8.346810 8.550946 8.270919 8.856916 39 H 8.616867 7.279923 6.927676 7.069044 7.210600 40 H 6.838884 5.136558 4.613831 4.607244 4.787278 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697687 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738795 29 C 6.573675 8.983946 8.545367 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769540 7.948959 7.063352 8.907668 7.160202 33 H 5.721094 7.615801 7.214209 11.288836 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581503 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407323 40 H 3.779971 4.033662 2.685930 4.590965 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132746 5.001089 9.872152 6.121536 45 H 2.554505 3.921219 3.532263 8.118615 4.475736 46 H 2.763838 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029657 9.069742 9.021349 7.911986 6.702080 27 C 8.692663 9.599119 9.350886 8.127895 7.044136 28 C 10.075417 10.981992 10.709315 9.464472 8.405341 29 C 10.838688 11.844914 11.698453 10.508243 9.367754 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969661 10.099868 10.177890 9.134805 7.873273 32 H 7.943689 8.392697 8.114942 7.343081 6.834490 33 H 9.099031 10.063878 10.120574 9.215978 8.157994 34 H 5.100218 5.994683 5.839508 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655634 7.380576 6.398147 42 H 11.915957 12.911123 12.735727 11.524930 10.406453 43 H 11.054716 12.213192 12.312600 11.262890 10.000609 44 H 7.088344 8.245435 8.554782 7.776754 6.540922 45 H 5.419360 6.517933 6.812138 6.091225 4.901708 46 H 6.433015 7.420053 7.299387 6.144390 4.914521 47 H 6.774096 7.930524 8.086621 7.124338 5.812841 48 H 7.825884 8.928165 8.927559 7.815994 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294784 8.305979 9.593717 10.024598 9.210832 37 H 8.335277 9.139542 10.509362 11.159039 10.518833 38 H 10.049165 10.624123 12.009219 12.842775 12.380970 39 H 8.133359 8.164130 9.446261 10.582474 10.566462 40 H 5.880852 6.106279 7.444996 8.456448 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754369 8.538558 5.212287 5.205248 37 H 9.142092 8.406902 9.278322 5.630271 6.814943 38 H 11.035538 9.153080 10.906460 7.019319 8.938875 39 H 9.428665 7.389124 9.489469 5.009795 8.078520 40 H 7.113429 6.462183 7.567554 2.739453 5.624336 41 H 3.368912 5.261415 4.239397 3.170840 4.520489 42 H 3.389608 7.958003 4.839486 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675752 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869895 2.512084 48 H 3.062222 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959170 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801038 10.081881 7.314885 5.415155 42 H 11.087599 12.242160 13.914294 11.557621 9.474980 43 H 9.723907 11.167437 13.133731 11.531399 9.223026 44 H 6.023361 7.103428 9.054732 8.290163 6.096500 45 H 4.826313 5.526111 7.338594 6.660527 4.587300 46 H 5.802900 6.868026 8.444694 6.372230 4.036912 47 H 5.371069 6.958172 8.858628 7.544337 5.157847 48 H 6.700410 8.105636 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981671 4.903238 4.822850 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508319230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000021 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000071 0.000000636 0.000000357 2 9 0.000000345 0.000001098 0.000000699 3 9 -0.000000421 0.000000428 -0.000000047 4 8 -0.000000121 -0.000000039 -0.000000064 5 7 0.000000634 -0.000000230 0.000000452 6 7 0.000000789 -0.000000604 0.000000381 7 7 0.000000918 -0.000000605 0.000000477 8 7 0.000000067 -0.000000138 0.000000093 9 7 -0.000000385 -0.000002143 -0.000001107 10 6 0.000000867 -0.000000667 0.000000187 11 6 0.000000966 0.000000083 0.000000458 12 6 0.000000533 0.000000179 0.000000290 13 6 0.000000153 0.000000187 0.000000310 14 6 -0.000000084 0.000000613 0.000000103 15 6 -0.000000680 0.000000858 -0.000000065 16 6 -0.000000523 0.000000551 0.000000049 17 6 0.000000028 0.000000226 -0.000000048 18 6 -0.000000190 -0.000000074 -0.000000059 19 6 -0.000000547 -0.000001643 -0.000001119 20 6 -0.000000214 -0.000000472 -0.000000453 21 6 -0.000000054 -0.000000746 -0.000000384 22 6 -0.000000162 -0.000001097 -0.000000556 23 6 -0.000000221 -0.000001409 -0.000000718 24 6 -0.000000473 -0.000001152 -0.000000736 25 6 -0.000000456 -0.000000692 -0.000000543 26 6 -0.000000004 0.000000576 0.000000170 27 6 -0.000000080 0.000000355 -0.000000038 28 6 -0.000000252 0.000000671 0.000000001 29 6 -0.000000006 0.000000936 0.000000396 30 6 0.000000144 0.000001124 0.000000575 31 6 -0.000000012 0.000001021 0.000000370 32 1 0.000000949 -0.000001140 0.000000189 33 1 0.000000906 0.000000226 0.000000710 34 1 -0.000000217 -0.000000066 -0.000000178 35 1 -0.000000001 0.000001010 0.000000354 36 1 -0.000000026 0.000000218 0.000000025 37 1 0.000000090 -0.000000567 -0.000000154 38 1 -0.000000040 -0.000001259 -0.000000540 39 1 -0.000000608 -0.000001329 -0.000000960 40 1 -0.000000473 -0.000000637 -0.000000569 41 1 -0.000000328 0.000000110 -0.000000119 42 1 -0.000000095 0.000001117 0.000000414 43 1 0.000000241 0.000001425 0.000000748 44 1 0.000000558 0.000000451 0.000000627 45 1 0.000000485 0.000000033 0.000000371 46 1 -0.000000701 0.000000549 -0.000000254 47 1 -0.000000736 0.000001027 -0.000000071 48 1 -0.000000635 0.000000999 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000046 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= 2.00D-11 DEPred=-1.38D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.74174458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.690033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090109 6 7 0 2.123542 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551742 8 7 0 -0.489882 7.380825 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042732 11.808912 5.576657 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353012 8.343194 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327919 5.932782 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864036 6.076390 33 1 0 0.809912 12.608172 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029346 6.766349 10.479663 38 1 0 0.623669 5.733458 11.974789 39 1 0 3.196922 4.969031 8.608388 40 1 0 1.518715 5.986870 7.104744 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822338 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941763 11.084259 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261370 6.517980 3.635954 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178541 6.183398 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162463 10 C 7.212738 5.836307 6.158336 4.061086 2.081102 11 C 6.590342 4.010530 5.247917 3.810311 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567436 12.235308 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722177 10.823921 6.068075 7.047831 22 C 6.069150 9.946561 11.619022 6.954020 7.956436 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292587 9.301213 9.891621 5.598231 7.132997 25 C 4.977818 7.982351 8.955253 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000491 6.911407 6.799196 4.784351 3.123217 33 H 6.770910 3.402649 5.061327 4.301730 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844085 37 H 4.418989 8.735079 11.356063 6.572390 7.302796 38 H 6.765739 10.809869 12.668629 7.976316 8.807530 39 H 7.118185 9.739656 9.728017 5.785085 7.457336 40 H 4.922086 7.360934 7.943742 3.609382 5.608157 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765599 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608885 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177854 11.268248 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955388 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983161 17 C 6.031012 8.037040 2.305437 7.755986 7.346727 18 C 5.243600 7.367131 1.377548 6.858367 6.549690 19 C 8.245453 10.393315 6.482126 1.162500 9.107793 20 C 5.632264 7.869114 2.461145 5.389698 6.856535 21 C 6.549684 8.800984 3.730701 4.829858 7.730489 22 C 7.272750 9.523518 4.875030 3.508366 8.346542 23 C 7.192205 9.404042 5.085669 2.591194 8.173181 24 C 6.365101 8.535519 4.248330 3.508818 7.347674 25 C 5.532537 7.729265 2.867771 4.830918 6.648193 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472383 5.046933 6.526385 12.812883 5.613629 29 C 6.164077 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901068 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661409 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901059 8.926671 3.349461 7.712915 8.201049 37 H 6.922057 9.126755 4.072060 5.633705 8.127037 38 H 8.106185 10.337684 5.833589 3.491102 9.148721 39 H 6.621085 8.679520 4.888204 3.492273 7.483257 40 H 5.116831 7.208219 2.520876 5.645223 6.209175 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111249 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629149 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076571 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256380 20 C 7.387262 5.359608 5.275726 4.929671 5.473852 21 C 8.380390 6.405425 6.522586 6.142143 6.763099 22 C 9.260053 7.483844 7.588120 7.339695 7.878682 23 C 9.258149 7.670876 7.619602 7.537170 7.927588 24 C 8.369467 6.824732 6.587478 6.593315 6.867896 25 C 7.391700 5.626497 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725352 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099623 8.346829 8.550958 8.270923 8.856913 39 H 8.616823 7.279892 6.927659 7.069042 7.210613 40 H 6.838837 5.136522 4.613809 4.607241 4.787294 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948968 7.063356 8.907659 7.160203 33 H 5.721093 7.615806 7.214211 11.288830 8.079672 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376298 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599130 9.350889 8.127890 7.044129 28 C 10.075428 10.982003 10.709319 9.464468 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322952 11.429224 11.445690 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134797 7.873264 32 H 7.943720 8.392722 8.114936 7.343045 6.834455 33 H 9.099050 10.063893 10.120569 9.215955 8.157970 34 H 5.100228 5.994691 5.839509 4.721673 3.527330 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243321 9.035120 8.655639 7.380571 6.398141 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262883 10.000601 44 H 7.088356 8.245443 8.554776 7.776735 6.540901 45 H 5.419376 6.517943 6.812132 6.091202 4.901684 46 H 6.433014 7.420055 7.299394 6.144403 4.914534 47 H 6.774087 7.930518 8.086625 7.124350 5.812853 48 H 7.825883 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415524 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518849 38 H 10.049179 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880835 6.106263 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829670 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754381 8.538563 5.212289 5.205248 37 H 9.142108 8.406956 9.278359 5.630288 6.814950 38 H 11.035549 9.153122 10.906486 7.019332 8.938879 39 H 9.428651 7.389061 9.489431 5.009779 8.078516 40 H 7.113413 6.462121 7.567513 2.739428 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314873 5.415138 42 H 11.087599 12.242177 13.914308 11.557610 9.474967 43 H 9.723906 11.167452 13.133741 11.531386 9.223012 44 H 6.023364 7.103455 9.054748 8.290134 6.096467 45 H 4.826320 5.526144 7.338613 6.660494 4.587260 46 H 5.802897 6.868022 8.444693 6.372247 4.036933 47 H 5.371061 6.958155 8.858617 7.544355 5.157871 48 H 6.700405 8.105632 9.917238 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903236 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508987938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000004 0.000000695 0.000000188 2 9 0.000000330 0.000001110 0.000000640 3 9 -0.000000339 0.000000429 -0.000000117 4 8 -0.000000163 -0.000000016 -0.000000118 5 7 0.000000732 -0.000000049 0.000000358 6 7 0.000000613 -0.000000541 0.000000106 7 7 0.000001083 -0.000000360 0.000000450 8 7 -0.000000380 0.000000195 -0.000000325 9 7 -0.000000445 -0.000002097 -0.000001155 10 6 0.000000952 -0.000000829 0.000000385 11 6 0.000000752 -0.000000264 0.000000599 12 6 0.000000456 0.000000198 0.000000459 13 6 -0.000000062 0.000000447 0.000000026 14 6 -0.000000230 0.000000674 0.000000223 15 6 -0.000000561 0.000000801 -0.000000061 16 6 0.000000074 0.000000347 0.000000090 17 6 -0.000000147 0.000000228 0.000000130 18 6 -0.000000093 -0.000000123 -0.000000159 19 6 -0.000000468 -0.000001722 -0.000001053 20 6 -0.000000191 -0.000000552 -0.000000301 21 6 -0.000000070 -0.000000695 -0.000000239 22 6 -0.000000007 -0.000001157 -0.000000566 23 6 -0.000000355 -0.000001328 -0.000000760 24 6 -0.000000469 -0.000001188 -0.000000693 25 6 -0.000000313 -0.000000822 -0.000000596 26 6 0.000000025 0.000000550 0.000000231 27 6 -0.000000311 0.000000441 0.000000147 28 6 -0.000000183 0.000000540 0.000000204 29 6 -0.000000097 0.000000997 0.000000306 30 6 0.000000069 0.000001155 0.000000561 31 6 0.000000289 0.000000839 0.000000596 32 1 0.000000998 -0.000001075 0.000000201 33 1 0.000000895 0.000000219 0.000000677 34 1 -0.000000103 -0.000000180 -0.000000150 35 1 -0.000000018 0.000000857 0.000000380 36 1 -0.000000008 0.000000189 0.000000147 37 1 0.000000064 -0.000000496 -0.000000169 38 1 -0.000000032 -0.000001226 -0.000000558 39 1 -0.000000645 -0.000001345 -0.000000965 40 1 -0.000000531 -0.000000609 -0.000000614 41 1 -0.000000279 0.000000106 -0.000000182 42 1 -0.000000092 0.000001130 0.000000377 43 1 0.000000227 0.000001438 0.000000730 44 1 0.000000689 0.000000454 0.000000604 45 1 0.000000522 0.000000045 0.000000323 46 1 -0.000000789 0.000000550 -0.000000289 47 1 -0.000000747 0.000001031 -0.000000078 48 1 -0.000000638 0.000001008 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000618 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 0.000000044 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= 2.73D-12 DEPred=-7.69D-12 R=-3.55D-01 Trust test=-3.55D-01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.74843267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.794963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695878 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111580 11.204815 5.090111 6 7 0 2.123532 10.932248 5.938797 7 7 0 2.689362 12.625416 4.551751 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765742 4.211889 11.969805 10 6 0 3.042720 11.808922 5.576666 11 6 0 1.465891 12.211280 4.272136 12 6 0 -0.110288 10.434040 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343190 4.379382 15 6 0 -1.366632 7.119358 3.456404 16 6 0 -1.476255 7.894439 5.808788 17 6 0 -2.183980 7.277414 8.050791 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691922 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359817 10.059218 22 6 0 0.815441 5.786089 10.908557 23 6 0 2.015122 5.281610 10.386987 24 6 0 2.268591 5.359655 9.011263 25 6 0 1.327906 5.932750 8.170679 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864050 6.076403 33 1 0 0.809905 12.608175 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977881 4.142840 36 1 0 -2.733963 7.070134 8.957617 37 1 0 -1.029315 6.766406 10.479669 38 1 0 0.623698 5.733508 11.974794 39 1 0 3.196894 4.968971 8.608376 40 1 0 1.518689 5.986816 7.104733 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822338 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250792 10.109815 6.149148 46 1 0 -0.486047 6.498848 3.638392 47 1 0 -2.261363 6.517975 3.635949 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878011 5.595184 2.844825 0.000000 6 N 5.932548 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317502 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342715 12.683196 13.134184 9.003075 10.162469 10 C 7.212729 5.836309 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338464 19 C 8.183045 11.567438 12.235302 7.969155 9.163724 20 C 3.979620 7.630073 9.466298 4.743873 6.049292 21 C 4.695145 8.722170 10.823909 6.068063 7.047809 22 C 6.069151 9.946556 11.619010 6.954010 7.956419 23 C 6.759136 10.210596 11.197442 6.756146 7.997352 24 C 6.292585 9.301222 9.891624 5.598240 7.133022 25 C 4.977816 7.982361 8.955257 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684737 3.674167 32 H 8.000481 6.911409 6.799199 4.784353 3.123217 33 H 6.770905 3.402651 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036189 6.844077 37 H 4.418991 8.735063 11.356044 6.572370 7.302755 38 H 6.765741 10.809859 12.668612 7.976301 8.807501 39 H 7.118183 9.739671 9.728027 5.785102 7.457377 40 H 4.922082 7.360950 7.943756 3.609409 5.608204 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146269 2.310780 6.150717 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432129 0.000000 9 N 9.177862 11.268255 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955396 0.000000 11 C 2.201402 1.321580 5.663894 11.337269 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409502 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037032 2.305437 7.755985 7.346718 18 C 5.243595 7.367128 1.377548 6.858366 6.549685 19 C 8.245459 10.393321 6.482125 1.162500 9.107799 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549657 8.800958 3.730698 4.829857 7.730460 22 C 7.272728 9.523496 4.875029 3.508365 8.346518 23 C 7.192209 9.404046 5.085669 2.591194 8.173185 24 C 6.365131 8.535548 4.248332 3.508817 7.347706 25 C 5.532567 7.729294 2.867774 4.830918 6.648225 26 C 4.016760 4.363159 4.421262 11.334529 4.646428 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046936 6.526383 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905937 5.406415 6.683359 13.777530 6.192898 31 C 4.901069 4.857246 5.358594 12.559021 5.422567 32 H 2.100243 2.150325 6.358958 9.661417 1.081913 33 H 3.230183 2.148998 6.156228 12.280280 3.145784 34 H 3.255720 5.040979 1.904534 8.155326 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201037 37 H 6.922009 9.126707 4.072055 5.633705 8.126985 38 H 8.106150 10.337646 5.833586 3.491101 9.148681 39 H 6.621136 8.679571 4.888207 3.492273 7.483313 40 H 5.116888 7.208273 2.520881 5.645223 6.209234 41 H 4.180578 4.546513 4.919687 10.691034 4.575846 42 H 7.111250 6.225438 8.275000 14.905522 7.110298 43 H 6.702893 6.075386 7.445077 14.691178 6.961553 44 H 3.259875 3.955162 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635317 6.960767 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739109 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375942 8.958930 8.918264 8.913415 9.256375 20 C 7.387261 5.359609 5.275725 4.929671 5.473851 21 C 8.380367 6.405410 6.522576 6.142140 6.763101 22 C 9.260035 7.483833 7.588111 7.339692 7.878683 23 C 9.258152 7.670880 7.619602 7.537169 7.927583 24 C 8.369493 6.824751 6.587488 6.593316 6.867887 25 C 7.391726 5.626518 5.332387 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740498 5.870765 4.948529 5.668807 37 H 8.625901 6.561949 6.816659 6.309083 7.040214 38 H 10.099591 8.346809 8.550945 8.270919 8.856916 39 H 8.616866 7.279923 6.927676 7.069044 7.210600 40 H 6.838884 5.136559 4.613831 4.607244 4.787279 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697687 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280307 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738795 29 C 6.573675 8.983946 8.545367 12.896815 9.538311 30 C 5.869250 8.214851 7.958866 12.718918 9.087939 31 C 4.528002 6.853191 6.606901 11.479461 7.760304 32 H 6.769540 7.948958 7.063351 8.907666 7.160201 33 H 5.721094 7.615801 7.214209 11.288835 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914188 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132745 5.001088 9.872151 6.121535 45 H 2.554505 3.921219 3.532262 8.118614 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029656 9.069742 9.021349 7.911986 6.702080 27 C 8.692663 9.599119 9.350886 8.127896 7.044136 28 C 10.075416 10.981992 10.709315 9.464472 8.405341 29 C 10.838687 11.844914 11.698453 10.508244 9.367754 30 C 10.322942 11.429216 11.445689 10.350150 9.120513 31 C 8.969661 10.099867 10.177890 9.134805 7.873273 32 H 7.943688 8.392695 8.114940 7.343080 6.834489 33 H 9.099030 10.063877 10.120573 9.215978 8.157994 34 H 5.100217 5.994682 5.839507 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655634 7.380576 6.398147 42 H 11.915957 12.911122 12.735726 11.524930 10.406453 43 H 11.054715 12.213192 12.312599 11.262890 10.000609 44 H 7.088343 8.245433 8.554781 7.776754 6.540922 45 H 5.419359 6.517932 6.812137 6.091224 4.901708 46 H 6.433015 7.420054 7.299387 6.144391 4.914521 47 H 6.774096 7.930524 8.086621 7.124338 5.812841 48 H 7.825884 8.928166 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335276 9.139542 10.509361 11.159039 10.518833 38 H 10.049165 10.624123 12.009218 12.842774 12.380969 39 H 8.133359 8.164130 9.446262 10.582474 10.566462 40 H 5.880853 6.106280 7.444997 8.456448 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754368 8.538557 5.212287 5.205248 37 H 9.142091 8.406900 9.278321 5.630270 6.814943 38 H 11.035537 9.153077 10.906458 7.019319 8.938875 39 H 9.428665 7.389123 9.489469 5.009795 8.078520 40 H 7.113429 6.462183 7.567555 2.739454 5.624337 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958003 4.839486 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869895 2.512084 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801038 10.081880 7.314886 5.415156 42 H 11.087599 12.242160 13.914293 11.557622 9.474981 43 H 9.723906 11.167436 13.133730 11.531399 9.223026 44 H 6.023360 7.103427 9.054730 8.290163 6.096500 45 H 4.826312 5.526110 7.338592 6.660527 4.587300 46 H 5.802900 6.868027 8.444695 6.372231 4.036913 47 H 5.371069 6.958172 8.858628 7.544337 5.157847 48 H 6.700410 8.105636 9.917239 8.081452 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903238 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508913105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3116 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2606. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2411 2233. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000036 0.000000643 0.000000355 2 9 0.000000327 0.000001105 0.000000699 3 9 -0.000000428 0.000000430 -0.000000040 4 8 -0.000000105 -0.000000038 -0.000000074 5 7 0.000000636 -0.000000226 0.000000442 6 7 0.000000797 -0.000000606 0.000000371 7 7 0.000000937 -0.000000583 0.000000485 8 7 0.000000051 -0.000000134 0.000000102 9 7 -0.000000406 -0.000002128 -0.000001125 10 6 0.000000852 -0.000000682 0.000000192 11 6 0.000000975 0.000000066 0.000000464 12 6 0.000000514 0.000000168 0.000000309 13 6 0.000000150 0.000000214 0.000000314 14 6 -0.000000103 0.000000608 0.000000098 15 6 -0.000000660 0.000000850 -0.000000067 16 6 -0.000000456 0.000000540 0.000000075 17 6 0.000000046 0.000000217 -0.000000035 18 6 -0.000000212 -0.000000068 -0.000000073 19 6 -0.000000428 -0.000001721 -0.000001013 20 6 -0.000000225 -0.000000478 -0.000000437 21 6 -0.000000080 -0.000000721 -0.000000402 22 6 -0.000000230 -0.000001069 -0.000000535 23 6 -0.000000241 -0.000001395 -0.000000731 24 6 -0.000000462 -0.000001144 -0.000000824 25 6 -0.000000468 -0.000000693 -0.000000562 26 6 -0.000000012 0.000000566 0.000000217 27 6 -0.000000048 0.000000347 -0.000000060 28 6 -0.000000247 0.000000670 -0.000000002 29 6 -0.000000024 0.000000936 0.000000405 30 6 0.000000157 0.000001125 0.000000542 31 6 -0.000000018 0.000001044 0.000000359 32 1 0.000000950 -0.000001136 0.000000186 33 1 0.000000892 0.000000229 0.000000693 34 1 -0.000000224 -0.000000071 -0.000000175 35 1 -0.000000017 0.000001002 0.000000351 36 1 -0.000000009 0.000000220 0.000000012 37 1 0.000000099 -0.000000568 -0.000000162 38 1 -0.000000040 -0.000001262 -0.000000522 39 1 -0.000000594 -0.000001333 -0.000000961 40 1 -0.000000479 -0.000000629 -0.000000564 41 1 -0.000000318 0.000000105 -0.000000121 42 1 -0.000000097 0.000001115 0.000000422 43 1 0.000000245 0.000001422 0.000000754 44 1 0.000000563 0.000000457 0.000000614 45 1 0.000000487 0.000000024 0.000000376 46 1 -0.000000708 0.000000549 -0.000000255 47 1 -0.000000741 0.000001030 -0.000000067 48 1 -0.000000637 0.000001005 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000045 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= -5.91D-12 DEPred=-7.79D-12 R= 7.58D-01 Trust test= 7.58D-01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.53824781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 -0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64332 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.921519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695878 2 9 0 -1.993769 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204812 5.090109 6 7 0 2.123541 10.932242 5.938792 7 7 0 2.689372 12.625407 4.551743 8 7 0 -0.489882 7.380824 6.490544 9 7 0 3.765744 4.211900 11.969811 10 6 0 3.042731 11.808912 5.576657 11 6 0 1.465899 12.211275 4.272132 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359789 10.059216 22 6 0 0.815426 5.786064 10.908556 23 6 0 2.015123 5.281615 10.386991 24 6 0 2.268605 5.359688 9.011271 25 6 0 1.327919 5.932780 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864037 6.076391 33 1 0 0.809912 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029344 6.766353 10.479663 38 1 0 0.623671 5.733461 11.974789 39 1 0 3.196920 4.969027 8.608387 40 1 0 1.518713 5.986866 7.104743 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261369 6.517980 3.635954 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162463 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010530 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722177 10.823920 6.068074 7.047829 22 C 6.069150 9.946561 11.619021 6.954019 7.956435 23 C 6.759137 10.210594 11.197448 6.756147 7.997349 24 C 6.292586 9.301214 9.891621 5.598231 7.132999 25 C 4.977818 7.982352 8.955253 4.460297 6.109916 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799196 4.784351 3.123217 33 H 6.770910 3.402649 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844084 37 H 4.418989 8.735078 11.356062 6.572389 7.302793 38 H 6.765739 10.809869 12.668628 7.976314 8.807528 39 H 7.118185 9.739657 9.728018 5.785086 7.457339 40 H 4.922086 7.360935 7.943743 3.609384 5.608160 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177855 11.268248 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955389 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983161 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245453 10.393316 6.482126 1.162500 9.107793 20 C 5.632264 7.869114 2.461145 5.389698 6.856535 21 C 6.549682 8.800983 3.730700 4.829857 7.730487 22 C 7.272748 9.523516 4.875030 3.508366 8.346540 23 C 7.192205 9.404042 5.085669 2.591194 8.173182 24 C 6.365103 8.535520 4.248331 3.508817 7.347676 25 C 5.532539 7.729266 2.867771 4.830918 6.648195 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613629 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901068 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661409 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901057 8.926670 3.349461 7.712915 8.201048 37 H 6.922054 9.126752 4.072059 5.633705 8.127033 38 H 8.106182 10.337681 5.833588 3.491102 9.148718 39 H 6.621088 8.679523 4.888204 3.492273 7.483261 40 H 5.116835 7.208223 2.520876 5.645222 6.209179 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225434 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208583 3.749924 46 H 5.635316 6.960764 2.985409 9.629148 6.663779 47 H 6.634472 7.915123 3.468624 10.540269 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669198 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256380 20 C 7.387262 5.359608 5.275726 4.929671 5.473852 21 C 8.380388 6.405424 6.522585 6.142143 6.763099 22 C 9.260052 7.483843 7.588119 7.339695 7.878682 23 C 9.258149 7.670876 7.619602 7.537170 7.927587 24 C 8.369469 6.824733 6.587479 6.593315 6.867895 25 C 7.391702 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668802 37 H 8.625941 6.561978 6.816677 6.309088 7.040208 38 H 10.099621 8.346828 8.550957 8.270922 8.856913 39 H 8.616826 7.279894 6.927660 7.069042 7.210611 40 H 6.838840 5.136524 4.613810 4.607241 4.787292 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451105 2.423843 25 C 4.158132 3.762427 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063355 8.907660 7.160203 33 H 5.721093 7.615805 7.214210 11.288830 8.079672 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376298 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565367 5.077943 47 H 2.689288 4.480347 4.393032 9.430388 5.579092 48 H 3.434350 5.703661 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911979 6.702072 27 C 8.692674 9.599129 9.350889 8.127890 7.044129 28 C 10.075427 10.982002 10.709319 9.464468 8.405335 29 C 10.838697 11.844922 11.698455 10.508238 9.367748 30 C 10.322951 11.429224 11.445690 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873265 32 H 7.943717 8.392720 8.114936 7.343047 6.834457 33 H 9.099049 10.063892 10.120569 9.215956 8.157972 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380571 6.398141 42 H 11.915966 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088355 8.245442 8.554776 7.776736 6.540903 45 H 5.419375 6.517942 6.812132 6.091204 4.901686 46 H 6.433014 7.420055 7.299394 6.144402 4.914533 47 H 6.774087 7.930518 8.086624 7.124349 5.812852 48 H 7.825883 8.928166 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415524 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335294 9.139560 10.509379 11.159055 10.518848 38 H 10.049178 10.624137 12.009233 12.842787 12.380981 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829670 7.117552 4.765312 3.473882 0.000000 36 H 7.851139 8.754380 8.538562 5.212289 5.205248 37 H 9.142107 8.406952 9.278356 5.630287 6.814949 38 H 11.035549 9.153119 10.906484 7.019331 8.938879 39 H 9.428651 7.389065 9.489433 5.009780 8.078516 40 H 7.113414 6.462125 7.567515 2.739430 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801056 10.081896 7.314874 5.415139 42 H 11.087598 12.242176 13.914307 11.557611 9.474968 43 H 9.723906 11.167451 13.133741 11.531386 9.223013 44 H 6.023363 7.103453 9.054746 8.290136 6.096469 45 H 4.826319 5.526141 7.338611 6.660496 4.587263 46 H 5.802898 6.868022 8.444693 6.372246 4.036931 47 H 5.371061 6.958156 8.858618 7.544354 5.157869 48 H 6.700406 8.105633 9.917238 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903236 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509136911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3473. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1377 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000697 0.000000211 2 9 0.000000332 0.000001109 0.000000645 3 9 -0.000000354 0.000000432 -0.000000105 4 8 -0.000000155 -0.000000018 -0.000000124 5 7 0.000000697 -0.000000069 0.000000357 6 7 0.000000653 -0.000000551 0.000000140 7 7 0.000001061 -0.000000402 0.000000480 8 7 -0.000000368 0.000000159 -0.000000244 9 7 -0.000000503 -0.000002060 -0.000001208 10 6 0.000000942 -0.000000797 0.000000347 11 6 0.000000814 -0.000000209 0.000000579 12 6 0.000000446 0.000000189 0.000000457 13 6 -0.000000045 0.000000428 0.000000056 14 6 -0.000000221 0.000000686 0.000000185 15 6 -0.000000560 0.000000797 -0.000000061 16 6 0.000000101 0.000000339 0.000000097 17 6 -0.000000098 0.000000212 0.000000130 18 6 -0.000000100 -0.000000105 -0.000000195 19 6 -0.000000198 -0.000001889 -0.000000808 20 6 -0.000000199 -0.000000552 -0.000000283 21 6 -0.000000084 -0.000000675 -0.000000339 22 6 -0.000000174 -0.000001086 -0.000000514 23 6 -0.000000442 -0.000001274 -0.000000842 24 6 -0.000000449 -0.000001169 -0.000000878 25 6 -0.000000395 -0.000000783 -0.000000593 26 6 0.000000010 0.000000552 0.000000250 27 6 -0.000000270 0.000000427 0.000000115 28 6 -0.000000184 0.000000547 0.000000185 29 6 -0.000000100 0.000000994 0.000000326 30 6 0.000000093 0.000001148 0.000000544 31 6 0.000000247 0.000000867 0.000000572 32 1 0.000000989 -0.000001080 0.000000200 33 1 0.000000883 0.000000216 0.000000672 34 1 -0.000000112 -0.000000180 -0.000000151 35 1 -0.000000031 0.000000869 0.000000376 36 1 0.000000001 0.000000196 0.000000126 37 1 0.000000087 -0.000000507 -0.000000162 38 1 -0.000000012 -0.000001240 -0.000000517 39 1 -0.000000608 -0.000001365 -0.000000951 40 1 -0.000000521 -0.000000616 -0.000000593 41 1 -0.000000281 0.000000104 -0.000000175 42 1 -0.000000092 0.000001128 0.000000382 43 1 0.000000228 0.000001435 0.000000736 44 1 0.000000675 0.000000462 0.000000594 45 1 0.000000522 0.000000041 0.000000333 46 1 -0.000000784 0.000000550 -0.000000285 47 1 -0.000000752 0.000001032 -0.000000074 48 1 -0.000000637 0.000001015 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000617 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 0.000000039 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= 2.46D-11 DEPred=-6.92D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 5.20D-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 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.44552005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 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0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.497336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976953 6.695877 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388017 9.358660 -0.035169 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111579 11.204815 5.090112 6 7 0 2.123532 10.932248 5.938797 7 7 0 2.689361 12.625416 4.551751 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765742 4.211889 11.969805 10 6 0 3.042719 11.808922 5.576666 11 6 0 1.465891 12.211280 4.272137 12 6 0 -0.110289 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183980 7.277414 8.050791 18 6 0 -0.864777 7.031654 7.769281 19 6 0 2.980459 4.691922 11.259661 20 6 0 0.122772 6.436820 8.679320 21 6 0 -0.115441 6.359818 10.059218 22 6 0 0.815442 5.786091 10.908558 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268591 5.359653 9.011263 25 6 0 1.327905 5.932748 8.170679 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337352 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864051 6.076403 33 1 0 0.809904 12.608175 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977881 4.142839 36 1 0 -2.733963 7.070135 8.957617 37 1 0 -1.029314 6.766409 10.479669 38 1 0 0.623700 5.733511 11.974794 39 1 0 3.196893 4.968967 8.608375 40 1 0 1.518687 5.986813 7.104732 41 1 0 1.958580 8.674422 2.424221 42 1 0 0.461082 10.822339 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941770 11.084259 4.839886 45 1 0 -0.250793 10.109814 6.149148 46 1 0 -0.486047 6.498848 3.638392 47 1 0 -2.261363 6.517975 3.635949 48 1 0 -1.366062 7.427754 2.408079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878011 5.595183 2.844825 0.000000 6 N 5.932548 5.178542 6.183397 3.081119 1.348558 7 N 7.627042 5.317502 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375936 9 N 9.342716 12.683196 13.134184 9.003075 10.162470 10 C 7.212729 5.836309 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067624 5.338464 19 C 8.183045 11.567438 12.235302 7.969155 9.163724 20 C 3.979620 7.630073 9.466298 4.743873 6.049292 21 C 4.695145 8.722169 10.823909 6.068063 7.047808 22 C 6.069151 9.946555 11.619010 6.954009 7.956418 23 C 6.759136 10.210596 11.197443 6.756146 7.997352 24 C 6.292585 9.301223 9.891625 5.598241 7.133023 25 C 4.977816 7.982362 8.955258 4.460308 6.109941 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000481 6.911409 6.799198 4.784353 3.123217 33 H 6.770904 3.402651 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844076 37 H 4.418991 8.735062 11.356043 6.572369 7.302753 38 H 6.765741 10.809858 12.668612 7.976300 8.807499 39 H 7.118183 9.739672 9.728028 5.785103 7.457380 40 H 4.922082 7.360951 7.943757 3.609410 5.608207 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146268 2.310780 6.150717 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432129 0.000000 9 N 9.177862 11.268255 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955396 0.000000 11 C 2.201402 1.321580 5.663894 11.337270 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031002 8.037031 2.305437 7.755985 7.346717 18 C 5.243595 7.367128 1.377548 6.858367 6.549685 19 C 8.245459 10.393322 6.482126 1.162500 9.107799 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549655 8.800956 3.730698 4.829858 7.730458 22 C 7.272727 9.523494 4.875028 3.508366 8.346516 23 C 7.192209 9.404046 5.085669 2.591194 8.173185 24 C 6.365132 8.535550 4.248332 3.508818 7.347708 25 C 5.532569 7.729295 2.867774 4.830918 6.648226 26 C 4.016760 4.363158 4.421262 11.334529 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046935 6.526383 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905937 5.406415 6.683359 13.777530 6.192898 31 C 4.901069 4.857246 5.358595 12.559021 5.422567 32 H 2.100242 2.150325 6.358958 9.661417 1.081913 33 H 3.230183 2.148998 6.156228 12.280280 3.145784 34 H 3.255720 5.040980 1.904534 8.155326 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901047 8.926660 3.349461 7.712912 8.201037 37 H 6.922006 9.126704 4.072054 5.633706 8.126982 38 H 8.106147 10.337644 5.833586 3.491102 9.148679 39 H 6.621138 8.679574 4.888207 3.492273 7.483316 40 H 5.116891 7.208277 2.520881 5.645223 6.209237 41 H 4.180578 4.546513 4.919687 10.691034 4.575845 42 H 7.111249 6.225437 8.275000 14.905522 7.110298 43 H 6.702893 6.075386 7.445077 14.691178 6.961553 44 H 3.259875 3.955162 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635317 6.960767 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739108 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375942 8.958930 8.918264 8.913415 9.256375 20 C 7.387261 5.359608 5.275725 4.929671 5.473851 21 C 8.380365 6.405408 6.522575 6.142140 6.763101 22 C 9.260034 7.483832 7.588111 7.339692 7.878683 23 C 9.258152 7.670880 7.619602 7.537169 7.927583 24 C 8.369494 6.824752 6.587489 6.593316 6.867886 25 C 7.391727 5.626519 5.332387 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625898 6.561947 6.816658 6.309082 7.040214 38 H 10.099589 8.346807 8.550944 8.270919 8.856916 39 H 8.616869 7.279924 6.927677 7.069045 7.210600 40 H 6.838887 5.136561 4.613833 4.607245 4.787278 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738795 29 C 6.573675 8.983946 8.545367 12.896815 9.538311 30 C 5.869250 8.214850 7.958866 12.718919 9.087939 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948958 7.063351 8.907667 7.160201 33 H 5.721093 7.615800 7.214208 11.288835 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825902 2.737485 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407323 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132745 5.001088 9.872151 6.121535 45 H 2.554505 3.921218 3.532262 8.118614 4.475735 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480354 4.393034 9.430385 5.579093 48 H 3.434350 5.703665 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029656 9.069741 9.021349 7.911986 6.702080 27 C 8.692662 9.599118 9.350886 8.127896 7.044136 28 C 10.075416 10.981991 10.709315 9.464473 8.405341 29 C 10.838687 11.844913 11.698453 10.508244 9.367754 30 C 10.322942 11.429216 11.445689 10.350151 9.120514 31 C 8.969660 10.099866 10.177890 9.134805 7.873273 32 H 7.943686 8.392693 8.114940 7.343082 6.834491 33 H 9.099028 10.063876 10.120573 9.215979 8.157995 34 H 5.100217 5.994682 5.839507 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272166 5.287170 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243308 9.035108 8.655634 7.380577 6.398148 42 H 11.915956 12.911122 12.735726 11.524931 10.406453 43 H 11.054715 12.213191 12.312599 11.262890 10.000610 44 H 7.088342 8.245432 8.554781 7.776754 6.540922 45 H 5.419358 6.517931 6.812137 6.091225 4.901709 46 H 6.433016 7.420054 7.299387 6.144390 4.914521 47 H 6.774097 7.930524 8.086621 7.124337 5.812840 48 H 7.825884 8.928166 8.927559 7.815994 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178349 7.192352 33 H 3.149598 3.674745 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335275 9.139541 10.509360 11.159038 10.518832 38 H 10.049164 10.624122 12.009218 12.842773 12.380968 39 H 8.133360 8.164131 9.446263 10.582475 10.566463 40 H 5.880854 6.106281 7.444998 8.456450 8.301222 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754368 8.538556 5.212286 5.205248 37 H 9.142090 8.406897 9.278318 5.630269 6.814943 38 H 11.035536 9.153075 10.906456 7.019318 8.938875 39 H 9.428666 7.389127 9.489471 5.009796 8.078520 40 H 7.113431 6.462187 7.567557 2.739455 5.624337 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958003 4.839485 6.929728 6.060680 43 H 2.135774 7.981629 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305368 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301740 4.959170 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801037 10.081880 7.314887 5.415157 42 H 11.087599 12.242159 13.914292 11.557622 9.474982 43 H 9.723906 11.167435 13.133729 11.531400 9.223027 44 H 6.023360 7.103425 9.054729 8.290165 6.096502 45 H 4.826312 5.526107 7.338591 6.660529 4.587302 46 H 5.802900 6.868027 8.444695 6.372230 4.036912 47 H 5.371069 6.958173 8.858629 7.544336 5.157846 48 H 6.700410 8.105636 9.917240 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508799301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000016 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000059 0.000000644 0.000000334 2 9 0.000000324 0.000001107 0.000000699 3 9 -0.000000418 0.000000428 -0.000000051 4 8 -0.000000117 -0.000000034 -0.000000072 5 7 0.000000652 -0.000000210 0.000000436 6 7 0.000000774 -0.000000598 0.000000345 7 7 0.000000945 -0.000000563 0.000000470 8 7 0.000000010 -0.000000101 0.000000042 9 7 -0.000000396 -0.000002134 -0.000001116 10 6 0.000000865 -0.000000700 0.000000220 11 6 0.000000937 0.000000035 0.000000476 12 6 0.000000519 0.000000176 0.000000317 13 6 0.000000131 0.000000233 0.000000279 14 6 -0.000000110 0.000000609 0.000000118 15 6 -0.000000660 0.000000848 -0.000000066 16 6 -0.000000439 0.000000539 0.000000058 17 6 0.000000008 0.000000223 -0.000000022 18 6 -0.000000187 -0.000000076 -0.000000068 19 6 -0.000000520 -0.000001665 -0.000001097 20 6 -0.000000213 -0.000000485 -0.000000430 21 6 -0.000000052 -0.000000740 -0.000000363 22 6 -0.000000146 -0.000001107 -0.000000556 23 6 -0.000000256 -0.000001387 -0.000000735 24 6 -0.000000468 -0.000001154 -0.000000737 25 6 -0.000000434 -0.000000712 -0.000000544 26 6 -0.000000005 0.000000571 0.000000195 27 6 -0.000000096 0.000000363 -0.000000027 28 6 -0.000000242 0.000000659 0.000000017 29 6 -0.000000021 0.000000940 0.000000392 30 6 0.000000140 0.000001130 0.000000555 31 6 0.000000039 0.000001002 0.000000384 32 1 0.000000958 -0.000001132 0.000000188 33 1 0.000000901 0.000000226 0.000000699 34 1 -0.000000212 -0.000000078 -0.000000170 35 1 -0.000000008 0.000000989 0.000000357 36 1 -0.000000020 0.000000214 0.000000035 37 1 0.000000084 -0.000000560 -0.000000157 38 1 -0.000000039 -0.000001259 -0.000000544 39 1 -0.000000610 -0.000001327 -0.000000958 40 1 -0.000000479 -0.000000628 -0.000000577 41 1 -0.000000319 0.000000108 -0.000000127 42 1 -0.000000096 0.000001117 0.000000414 43 1 0.000000240 0.000001426 0.000000749 44 1 0.000000575 0.000000450 0.000000620 45 1 0.000000491 0.000000031 0.000000366 46 1 -0.000000715 0.000000549 -0.000000259 47 1 -0.000000738 0.000001030 -0.000000070 48 1 -0.000000636 0.000001001 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000038 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= -2.55D-11 DEPred=-7.50D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 5.49D-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 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.14133363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 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-1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77086 D66 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0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.408409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976951 6.695878 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358654 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204812 5.090110 6 7 0 2.123540 10.932242 5.938793 7 7 0 2.689371 12.625407 4.551743 8 7 0 -0.489882 7.380824 6.490544 9 7 0 3.765743 4.211899 11.969811 10 6 0 3.042730 11.808913 5.576658 11 6 0 1.465898 12.211275 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366638 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183982 7.277411 8.050791 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691930 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115456 6.359791 10.059216 22 6 0 0.815427 5.786066 10.908556 23 6 0 2.015123 5.281615 10.386991 24 6 0 2.268604 5.359685 9.011270 25 6 0 1.327917 5.932778 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000730 11.864038 6.076392 33 1 0 0.809911 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977887 4.142842 36 1 0 -2.733967 7.070131 8.957615 37 1 0 -1.029341 6.766357 10.479664 38 1 0 0.623674 5.733465 11.974789 39 1 0 3.196917 4.969022 8.608386 40 1 0 1.518711 5.986861 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567675 11.481687 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486053 6.498850 3.638391 47 1 0 -2.261369 6.517979 3.635953 48 1 0 -1.366070 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183398 3.081118 1.348558 7 N 7.627048 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162464 10 C 7.212736 5.836307 6.158336 4.061086 2.081102 11 C 6.590340 4.010530 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594903 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920378 18 C 2.540604 6.347049 8.769555 4.067626 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163719 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722176 10.823920 6.068073 7.047827 22 C 6.069150 9.946560 11.619021 6.954018 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997349 24 C 6.292586 9.301214 9.891622 5.598232 7.133001 25 C 4.977817 7.982353 8.955254 4.460297 6.109918 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602604 1.352604 4.066225 3.684738 3.674167 32 H 8.000488 6.911408 6.799196 4.784351 3.123217 33 H 6.770909 3.402649 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572387 7.302790 38 H 6.765739 10.809868 12.668627 7.976313 8.807526 39 H 7.118185 9.739658 9.728019 5.785087 7.457342 40 H 4.922086 7.360936 7.943744 3.609386 5.608164 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146272 2.310779 6.150719 3.359431 2.072050 45 H 3.494614 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462102 4.386235 6.569880 3.940318 5.954645 48 H 4.608887 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177855 11.268248 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955389 0.000000 11 C 2.201402 1.321580 5.663893 11.337264 2.085684 12 C 2.431923 3.599884 3.369580 10.035226 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245453 10.393316 6.482126 1.162500 9.107794 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549679 8.800980 3.730700 4.829858 7.730485 22 C 7.272746 9.523514 4.875030 3.508366 8.346538 23 C 7.192205 9.404042 5.085669 2.591194 8.173182 24 C 6.365105 8.535523 4.248331 3.508817 7.347678 25 C 5.532541 7.729269 2.867771 4.830918 6.648198 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613629 29 C 6.164078 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661410 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397421 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901056 8.926668 3.349461 7.712915 8.201046 37 H 6.922050 9.126748 4.072059 5.633705 8.127029 38 H 8.106179 10.337678 5.833588 3.491102 9.148715 39 H 6.621093 8.679527 4.888204 3.492273 7.483265 40 H 5.116840 7.208227 2.520877 5.645223 6.209183 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225434 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208583 3.749924 46 H 5.635316 6.960764 2.985409 9.629147 6.663779 47 H 6.634472 7.915123 3.468624 10.540269 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670126 4.379779 4.263667 3.667413 4.342863 19 C 10.375937 8.958926 8.918263 8.913416 9.256379 20 C 7.387261 5.359608 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522584 6.142143 6.763099 22 C 9.260051 7.483842 7.588118 7.339695 7.878682 23 C 9.258149 7.670876 7.619602 7.537170 7.927587 24 C 8.369471 6.824735 6.587480 6.593315 6.867894 25 C 7.391704 5.626500 5.332377 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125514 5.740502 5.870767 4.948528 5.668803 37 H 8.625937 6.561975 6.816675 6.309088 7.040209 38 H 10.099618 8.346826 8.550956 8.270922 8.856914 39 H 8.616829 7.279896 6.927661 7.069042 7.210610 40 H 6.838844 5.136527 4.613812 4.607241 4.787291 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056877 43 H 4.995473 5.073766 4.697688 5.095532 5.347043 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948966 7.063355 8.907660 7.160203 33 H 5.721093 7.615805 7.214210 11.288830 8.079672 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033666 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376298 5.132747 5.001088 9.872146 6.121533 45 H 2.554505 3.921224 3.532263 8.118608 4.475734 46 H 2.763839 4.791492 4.182293 8.565367 5.077942 47 H 2.689288 4.480348 4.393032 9.430388 5.579092 48 H 3.434350 5.703662 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021350 7.911980 6.702072 27 C 8.692673 9.599128 9.350889 8.127891 7.044130 28 C 10.075426 10.982001 10.709318 9.464469 8.405336 29 C 10.838696 11.844922 11.698455 10.508239 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120507 31 C 8.969668 10.099874 10.177890 9.134798 7.873265 32 H 7.943715 8.392717 8.114936 7.343050 6.834460 33 H 9.099047 10.063890 10.120569 9.215958 8.157974 34 H 5.100226 5.994690 5.839508 4.721674 3.527332 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655638 7.380572 6.398142 42 H 11.915965 12.911131 12.735729 11.524926 10.406448 43 H 11.054723 12.213198 12.312599 11.262884 10.000603 44 H 7.088354 8.245441 8.554777 7.776737 6.540904 45 H 5.419373 6.517941 6.812132 6.091205 4.901688 46 H 6.433014 7.420055 7.299393 6.144401 4.914532 47 H 6.774088 7.930518 8.086624 7.124348 5.812851 48 H 7.825884 8.928166 8.927564 7.816002 6.534535 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509377 11.159054 10.518847 38 H 10.049177 10.624136 12.009232 12.842786 12.380980 39 H 8.133346 8.164119 9.446252 10.582464 10.566451 40 H 5.880837 6.106265 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754378 8.538562 5.212289 5.205248 37 H 9.142106 8.406947 9.278353 5.630285 6.814949 38 H 11.035547 9.153115 10.906481 7.019330 8.938878 39 H 9.428653 7.389070 9.489436 5.009782 8.078516 40 H 7.113415 6.462130 7.567519 2.739432 5.624333 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246588 2.638699 3.062198 47 H 4.424135 8.587780 6.821958 3.869895 2.512086 48 H 3.062222 7.870174 5.725863 3.736327 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305355 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314875 5.415141 42 H 11.087598 12.242175 13.914306 11.557612 9.474969 43 H 9.723905 11.167450 13.133740 11.531388 9.223014 44 H 6.023362 7.103451 9.054745 8.290138 6.096471 45 H 4.826318 5.526138 7.338610 6.660499 4.587266 46 H 5.802898 6.868023 8.444693 6.372244 4.036930 47 H 5.371062 6.958158 8.858618 7.544352 5.157867 48 H 6.700406 8.105633 9.917238 8.081462 5.697084 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392858 6.056013 4.762063 4.404351 47 H 4.891467 6.869917 5.981672 4.903236 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509174060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000033 0.000000701 0.000000183 2 9 0.000000328 0.000001113 0.000000641 3 9 -0.000000338 0.000000428 -0.000000120 4 8 -0.000000163 -0.000000018 -0.000000117 5 7 0.000000722 -0.000000050 0.000000348 6 7 0.000000620 -0.000000543 0.000000115 7 7 0.000001075 -0.000000373 0.000000456 8 7 -0.000000393 0.000000189 -0.000000300 9 7 -0.000000451 -0.000002092 -0.000001161 10 6 0.000000959 -0.000000817 0.000000376 11 6 0.000000764 -0.000000255 0.000000605 12 6 0.000000452 0.000000193 0.000000459 13 6 -0.000000061 0.000000452 0.000000015 14 6 -0.000000230 0.000000682 0.000000216 15 6 -0.000000557 0.000000803 -0.000000061 16 6 0.000000104 0.000000333 0.000000107 17 6 -0.000000134 0.000000222 0.000000133 18 6 -0.000000074 -0.000000118 -0.000000187 19 6 -0.000000438 -0.000001742 -0.000001027 20 6 -0.000000195 -0.000000551 -0.000000298 21 6 -0.000000073 -0.000000693 -0.000000257 22 6 -0.000000025 -0.000001153 -0.000000561 23 6 -0.000000363 -0.000001320 -0.000000767 24 6 -0.000000467 -0.000001182 -0.000000715 25 6 -0.000000327 -0.000000815 -0.000000596 26 6 0.000000024 0.000000553 0.000000227 27 6 -0.000000323 0.000000443 0.000000154 28 6 -0.000000178 0.000000533 0.000000212 29 6 -0.000000096 0.000001001 0.000000300 30 6 0.000000059 0.000001158 0.000000568 31 6 0.000000304 0.000000826 0.000000599 32 1 0.000000995 -0.000001078 0.000000198 33 1 0.000000895 0.000000217 0.000000678 34 1 -0.000000104 -0.000000179 -0.000000151 35 1 -0.000000021 0.000000859 0.000000379 36 1 -0.000000009 0.000000189 0.000000146 37 1 0.000000064 -0.000000500 -0.000000170 38 1 -0.000000031 -0.000001231 -0.000000552 39 1 -0.000000638 -0.000001343 -0.000000962 40 1 -0.000000530 -0.000000605 -0.000000608 41 1 -0.000000279 0.000000106 -0.000000186 42 1 -0.000000091 0.000001130 0.000000374 43 1 0.000000227 0.000001439 0.000000730 44 1 0.000000685 0.000000454 0.000000603 45 1 0.000000523 0.000000046 0.000000326 46 1 -0.000000790 0.000000551 -0.000000289 47 1 -0.000000750 0.000001030 -0.000000077 48 1 -0.000000638 0.000001009 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000617 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 0.000000041 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.59D-11 DEPred=-6.41D-12 R= 2.48D+00 Trust test= 2.48D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.03071711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 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0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 -0.00000 -0.00000 0.97792 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00000 -0.00000 -0.80570 D65 -1.77086 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00000 -0.00000 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00000 -0.00000 -2.86643 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10477 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87564 -0.00000 0.00000 -0.00002 -0.00002 2.87562 D74 -0.26698 -0.00000 0.00000 -0.00002 -0.00002 -0.26700 D75 -0.28150 -0.00000 0.00000 -0.00002 -0.00002 -0.28153 D76 2.85906 -0.00000 0.00000 -0.00002 -0.00002 2.85904 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.250143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695877 2 9 0 -1.993772 10.815508 2.800091 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111580 11.204814 5.090112 6 7 0 2.123533 10.932247 5.938797 7 7 0 2.689363 12.625415 4.551751 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765742 4.211890 11.969806 10 6 0 3.042721 11.808921 5.576666 11 6 0 1.465892 12.211279 4.272136 12 6 0 -0.110288 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343190 4.379382 15 6 0 -1.366633 7.119358 3.456403 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183980 7.277413 8.050791 18 6 0 -0.864777 7.031654 7.769281 19 6 0 2.980459 4.691923 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359815 10.059218 22 6 0 0.815440 5.786088 10.908557 23 6 0 2.015123 5.281610 10.386987 24 6 0 2.268592 5.359657 9.011264 25 6 0 1.327906 5.932752 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978980 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000719 11.864049 6.076403 33 1 0 0.809905 12.608175 3.509860 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211442 8.977881 4.142839 36 1 0 -2.733964 7.070134 8.957617 37 1 0 -1.029317 6.766403 10.479668 38 1 0 0.623697 5.733506 11.974793 39 1 0 3.196896 4.968974 8.608376 40 1 0 1.518690 5.986818 7.104733 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822339 -0.974527 43 1 0 -1.567675 11.481683 0.370863 44 1 0 -0.941769 11.084258 4.839886 45 1 0 -0.250792 10.109814 6.149149 46 1 0 -0.486048 6.498848 3.638392 47 1 0 -2.261363 6.517975 3.635949 48 1 0 -1.366063 7.427754 2.408079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595184 2.844825 0.000000 6 N 5.932549 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317502 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375935 9 N 9.342715 12.683195 13.134184 9.003075 10.162468 10 C 7.212729 5.836308 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009821 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347048 8.769553 4.067625 5.338464 19 C 8.183045 11.567437 12.235303 7.969155 9.163723 20 C 3.979620 7.630072 9.466299 4.743873 6.049292 21 C 4.695145 8.722170 10.823910 6.068064 7.047809 22 C 6.069151 9.946555 11.619011 6.954010 7.956419 23 C 6.759136 10.210595 11.197443 6.756146 7.997351 24 C 6.292585 9.301222 9.891624 5.598240 7.133020 25 C 4.977816 7.982360 8.955257 4.460307 6.109938 26 C 5.261050 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684737 3.674167 32 H 8.000482 6.911409 6.799198 4.784353 3.123217 33 H 6.770905 3.402651 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735063 11.356045 6.572371 7.302757 38 H 6.765741 10.809859 12.668613 7.976301 8.807502 39 H 7.118183 9.739670 9.728027 5.785102 7.457375 40 H 4.922083 7.360950 7.943756 3.609408 5.608202 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146268 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043683 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432128 0.000000 9 N 9.177860 11.268253 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955394 0.000000 11 C 2.201402 1.321580 5.663894 11.337268 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891345 2.475508 10.044093 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037032 2.305437 7.755985 7.346718 18 C 5.243595 7.367128 1.377548 6.858367 6.549685 19 C 8.245458 10.393320 6.482125 1.162500 9.107798 20 C 5.632262 7.869112 2.461145 5.389698 6.856533 21 C 6.549657 8.800958 3.730698 4.829857 7.730461 22 C 7.272729 9.523496 4.875029 3.508366 8.346518 23 C 7.192208 9.404045 5.085669 2.591194 8.173184 24 C 6.365129 8.535546 4.248332 3.508817 7.347704 25 C 5.532565 7.729292 2.867774 4.830918 6.648223 26 C 4.016760 4.363158 4.421262 11.334529 4.646428 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046935 6.526384 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905937 5.406415 6.683359 13.777530 6.192898 31 C 4.901069 4.857245 5.358594 12.559020 5.422566 32 H 2.100242 2.150325 6.358958 9.661415 1.081913 33 H 3.230183 2.148998 6.156227 12.280279 3.145784 34 H 3.255720 5.040979 1.904534 8.155326 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201037 37 H 6.922010 9.126708 4.072055 5.633705 8.126987 38 H 8.106150 10.337647 5.833586 3.491101 9.148682 39 H 6.621133 8.679568 4.888207 3.492273 7.483310 40 H 5.116885 7.208271 2.520881 5.645223 6.209231 41 H 4.180578 4.546513 4.919687 10.691034 4.575846 42 H 7.111250 6.225437 8.275000 14.905522 7.110298 43 H 6.702893 6.075386 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079744 10.964755 4.116326 45 H 2.521519 4.186220 2.760637 9.208588 3.749924 46 H 5.635317 6.960767 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468623 10.540266 7.739108 48 H 6.076571 6.932350 4.175690 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670123 4.379777 4.263666 3.667412 4.342863 19 C 10.375940 8.958929 8.918263 8.913415 9.256375 20 C 7.387261 5.359608 5.275725 4.929671 5.473851 21 C 8.380367 6.405410 6.522576 6.142140 6.763101 22 C 9.260035 7.483832 7.588111 7.339692 7.878683 23 C 9.258151 7.670879 7.619602 7.537169 7.927583 24 C 8.369491 6.824750 6.587488 6.593316 6.867887 25 C 7.391724 5.626517 5.332386 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399751 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740498 5.870765 4.948529 5.668807 37 H 8.625902 6.561949 6.816659 6.309083 7.040213 38 H 10.099592 8.346809 8.550945 8.270919 8.856916 39 H 8.616864 7.279921 6.927675 7.069044 7.210601 40 H 6.838882 5.136557 4.613830 4.607244 4.787280 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280307 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545367 12.896815 9.538312 30 C 5.869249 8.214850 7.958865 12.718918 9.087939 31 C 4.528001 6.853191 6.606901 11.479461 7.760303 32 H 6.769540 7.948958 7.063351 8.907665 7.160200 33 H 5.721093 7.615801 7.214208 11.288834 8.079671 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614415 9.866039 44 H 3.376299 5.132745 5.001088 9.872150 6.121534 45 H 2.554505 3.921218 3.532262 8.118612 4.475735 46 H 2.763839 4.791493 4.182292 8.565361 5.077940 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069742 9.021349 7.911986 6.702079 27 C 8.692663 9.599119 9.350886 8.127895 7.044136 28 C 10.075417 10.981992 10.709315 9.464473 8.405341 29 C 10.838688 11.844914 11.698453 10.508244 9.367754 30 C 10.322943 11.429216 11.445689 10.350150 9.120513 31 C 8.969661 10.099867 10.177889 9.134804 7.873272 32 H 7.943689 8.392695 8.114939 7.343078 6.834487 33 H 9.099030 10.063877 10.120572 9.215976 8.157992 34 H 5.100218 5.994683 5.839507 4.721681 3.527340 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655635 7.380576 6.398147 42 H 11.915957 12.911123 12.735727 11.524930 10.406453 43 H 11.054715 12.213191 12.312599 11.262889 10.000609 44 H 7.088342 8.245433 8.554780 7.776752 6.540920 45 H 5.419359 6.517931 6.812136 6.091223 4.901706 46 H 6.433016 7.420054 7.299388 6.144392 4.914522 47 H 6.774096 7.930524 8.086622 7.124339 5.812842 48 H 7.825884 8.928166 8.927560 7.815995 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615574 5.598575 6.415527 7.178350 7.192352 33 H 3.149598 3.674745 4.083368 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335277 9.139543 10.509362 11.159039 10.518833 38 H 10.049165 10.624123 12.009219 12.842774 12.380969 39 H 8.133358 8.164130 9.446262 10.582474 10.566462 40 H 5.880852 6.106279 7.444997 8.456448 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321365 3.651391 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028785 4.975165 0.000000 35 H 2.829671 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754368 8.538557 5.212287 5.205248 37 H 9.142091 8.406902 9.278322 5.630271 6.814943 38 H 11.035537 9.153079 10.906458 7.019319 8.938875 39 H 9.428664 7.389120 9.489467 5.009794 8.078520 40 H 7.113429 6.462180 7.567553 2.739453 5.624337 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958003 4.839485 6.929728 6.060680 43 H 2.135774 7.981629 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406777 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869895 2.512085 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801039 10.081881 7.314886 5.415156 42 H 11.087598 12.242160 13.914294 11.557621 9.474980 43 H 9.723906 11.167437 13.133730 11.531398 9.223026 44 H 6.023359 7.103427 9.054730 8.290161 6.096498 45 H 4.826312 5.526110 7.338592 6.660525 4.587298 46 H 5.802900 6.868027 8.444695 6.372232 4.036914 47 H 5.371069 6.958171 8.858628 7.544338 5.157848 48 H 6.700410 8.105636 9.917239 8.081453 5.697074 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083156 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903238 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509241935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2381 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3143 1517. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000007 0.000000651 0.000000332 2 9 0.000000299 0.000001118 0.000000707 3 9 -0.000000425 0.000000430 -0.000000047 4 8 -0.000000101 -0.000000035 -0.000000091 5 7 0.000000644 -0.000000207 0.000000416 6 7 0.000000798 -0.000000604 0.000000360 7 7 0.000000946 -0.000000570 0.000000487 8 7 -0.000000015 -0.000000103 0.000000076 9 7 -0.000000441 -0.000002104 -0.000001156 10 6 0.000000859 -0.000000697 0.000000206 11 6 0.000000958 0.000000048 0.000000478 12 6 0.000000494 0.000000161 0.000000329 13 6 0.000000124 0.000000260 0.000000271 14 6 -0.000000119 0.000000610 0.000000107 15 6 -0.000000641 0.000000844 -0.000000067 16 6 -0.000000362 0.000000524 0.000000082 17 6 0.000000041 0.000000211 -0.000000014 18 6 -0.000000188 -0.000000074 -0.000000087 19 6 -0.000000298 -0.000001805 -0.000000899 20 6 -0.000000227 -0.000000487 -0.000000419 21 6 -0.000000072 -0.000000721 -0.000000406 22 6 -0.000000272 -0.000001058 -0.000000522 23 6 -0.000000320 -0.000001346 -0.000000782 24 6 -0.000000454 -0.000001132 -0.000000887 25 6 -0.000000469 -0.000000698 -0.000000558 26 6 -0.000000008 0.000000564 0.000000228 27 6 -0.000000079 0.000000360 -0.000000044 28 6 -0.000000249 0.000000660 0.000000022 29 6 -0.000000028 0.000000938 0.000000398 30 6 0.000000153 0.000001131 0.000000528 31 6 0.000000053 0.000001009 0.000000373 32 1 0.000000952 -0.000001132 0.000000183 33 1 0.000000891 0.000000225 0.000000689 34 1 -0.000000220 -0.000000086 -0.000000157 35 1 -0.000000023 0.000000987 0.000000354 36 1 -0.000000008 0.000000213 0.000000025 37 1 0.000000089 -0.000000575 -0.000000163 38 1 -0.000000037 -0.000001279 -0.000000519 39 1 -0.000000578 -0.000001327 -0.000000952 40 1 -0.000000476 -0.000000613 -0.000000566 41 1 -0.000000311 0.000000104 -0.000000131 42 1 -0.000000097 0.000001115 0.000000423 43 1 0.000000242 0.000001424 0.000000753 44 1 0.000000577 0.000000456 0.000000608 45 1 0.000000492 0.000000023 0.000000377 46 1 -0.000000720 0.000000550 -0.000000259 47 1 -0.000000745 0.000001031 -0.000000066 48 1 -0.000000637 0.000001006 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000048 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.91D-11 DEPred=-5.25D-12 R=-5.54D+00 Trust test=-5.54D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.34008300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.442005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695878 2 9 0 -1.993768 10.815515 2.800097 3 9 0 2.388003 9.358648 -0.035179 4 8 0 1.080972 8.426197 4.480681 5 7 0 1.111590 11.204811 5.090108 6 7 0 2.123545 10.932240 5.938790 7 7 0 2.689378 12.625402 4.551738 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211903 11.969813 10 6 0 3.042736 11.808909 5.576653 11 6 0 1.465904 12.211272 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476256 7.894443 5.808791 17 6 0 -2.183984 7.277410 8.050791 18 6 0 -0.864780 7.031654 7.769283 19 6 0 2.980460 4.691934 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115466 6.359773 10.059214 22 6 0 0.815417 5.786049 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268613 5.359705 9.011275 25 6 0 1.327926 5.932796 8.170690 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300798 9.718920 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864032 6.076386 33 1 0 0.809916 12.608170 3.509856 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211440 8.977891 4.142844 36 1 0 -2.733970 7.070129 8.957615 37 1 0 -1.029359 6.766323 10.479660 38 1 0 0.623657 5.733434 11.974786 39 1 0 3.196933 4.969057 8.608393 40 1 0 1.518727 5.986893 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250781 10.109813 6.149149 46 1 0 -0.486057 6.498852 3.638391 47 1 0 -2.261373 6.517982 3.635956 48 1 0 -1.366075 7.427759 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441709 3.878009 5.595186 2.844826 0.000000 6 N 5.932559 5.178541 6.183400 3.081119 1.348558 7 N 7.627052 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375934 9 N 9.342717 12.683193 13.134191 9.003076 10.162462 10 C 7.212740 5.836306 6.158337 4.061085 2.081102 11 C 6.590344 4.010529 5.247917 3.810310 1.344467 12 C 4.083896 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712524 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225248 7.157401 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972457 5.920382 18 C 2.540604 6.347049 8.769556 4.067628 5.338468 19 C 8.183046 11.567435 12.235309 7.969156 9.163717 20 C 3.979620 7.630072 9.466303 4.743876 6.049293 21 C 4.695143 8.722181 10.823926 6.068080 7.047841 22 C 6.069150 9.946564 11.619027 6.954024 7.956445 23 C 6.759137 10.210594 11.197449 6.756148 7.997348 24 C 6.292587 9.301209 9.891619 5.598226 7.132987 25 C 4.977819 7.982347 8.955250 4.460291 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000493 6.911407 6.799197 4.784351 3.123217 33 H 6.770912 3.402648 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286310 6.225410 3.355365 4.110840 36 H 2.447637 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735087 11.356071 6.572399 7.302815 38 H 6.765738 10.809875 12.668636 7.976322 8.807544 39 H 7.118186 9.739649 9.728011 5.785077 7.457319 40 H 4.922088 7.360926 7.943735 3.609371 5.608136 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146275 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622916 5.177452 47 H 3.462098 4.386236 6.569879 3.940318 5.954645 48 H 4.608884 3.467646 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369579 10.035224 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734254 6.925858 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031014 8.037042 2.305437 7.755987 7.346730 18 C 5.243601 7.367133 1.377548 6.858367 6.549692 19 C 8.245452 10.393314 6.482126 1.162500 9.107792 20 C 5.632266 7.869115 2.461145 5.389699 6.856536 21 C 6.549696 8.800997 3.730702 4.829858 7.730502 22 C 7.272760 9.523528 4.875031 3.508366 8.346554 23 C 7.192204 9.404041 5.085669 2.591194 8.173181 24 C 6.365089 8.535506 4.248330 3.508818 7.347661 25 C 5.532524 7.729252 2.867770 4.830918 6.648180 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499836 4.768887 28 C 5.472385 5.046933 6.526386 12.812884 5.613630 29 C 6.164078 5.500202 7.201683 13.904158 6.285842 30 C 5.905937 5.406411 6.683359 13.777531 6.192896 31 C 4.901069 4.857242 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145783 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122871 3.320554 10.940878 6.138146 36 H 6.901061 8.926674 3.349461 7.712916 8.201052 37 H 6.922078 9.126778 4.072062 5.633705 8.127060 38 H 8.106201 10.337701 5.833590 3.491102 9.148740 39 H 6.621065 8.679498 4.888202 3.492274 7.483234 40 H 5.116807 7.208196 2.520874 5.645222 6.209150 41 H 4.180580 4.546511 4.919690 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905526 7.110296 43 H 6.702893 6.075382 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079740 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635317 6.960762 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468624 10.540271 7.739107 48 H 6.076573 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670128 4.379780 4.263668 3.667413 4.342863 19 C 10.375935 8.958924 8.918263 8.913417 9.256382 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380401 6.405433 6.522591 6.142145 6.763098 22 C 9.260062 7.483850 7.588124 7.339696 7.878681 23 C 9.258148 7.670875 7.619602 7.537171 7.927589 24 C 8.369457 6.824724 6.587474 6.593314 6.867899 25 C 7.391689 5.626489 5.332370 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740505 5.870769 4.948528 5.668801 37 H 8.625963 6.561994 6.816687 6.309092 7.040205 38 H 10.099638 8.346839 8.550964 8.270925 8.856911 39 H 8.616805 7.279879 6.927651 7.069040 7.210617 40 H 6.838816 5.136506 4.613799 4.607239 4.787299 41 H 4.020808 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809738 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280309 6.755403 27 C 4.868146 7.229714 6.544272 10.511040 7.359235 28 C 6.122481 8.522539 7.896952 11.845204 8.738799 29 C 6.573675 8.983946 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528001 6.853193 6.606903 11.479461 7.760304 32 H 6.769542 7.948971 7.063358 8.907658 7.160205 33 H 5.721093 7.615808 7.214212 11.288829 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767672 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080639 2.215284 6.603785 2.939300 37 H 4.825908 2.737476 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590964 2.151840 41 H 4.884850 7.125360 6.264162 9.745237 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614416 9.866040 44 H 3.376298 5.132749 5.001088 9.872143 6.121532 45 H 2.554505 3.921227 3.532264 8.118605 4.475734 46 H 2.763840 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430390 5.579092 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069755 9.021350 7.911975 6.702067 27 C 8.692679 9.599134 9.350890 8.127887 7.044125 28 C 10.075433 10.982007 10.709320 9.464465 8.405332 29 C 10.838702 11.844927 11.698456 10.508235 9.367744 30 C 10.322956 11.429228 11.445690 10.350140 9.120502 31 C 8.969674 10.099878 10.177890 9.134793 7.873260 32 H 7.943734 8.392734 8.114936 7.343031 6.834441 33 H 9.099060 10.063901 10.120569 9.215945 8.157960 34 H 5.100233 5.994695 5.839509 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132624 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243326 9.035125 8.655640 7.380568 6.398137 42 H 11.915971 12.911136 12.735730 11.524922 10.406444 43 H 11.054728 12.213202 12.312600 11.262879 10.000598 44 H 7.088363 8.245448 8.554775 7.776727 6.540893 45 H 5.419384 6.517949 6.812130 6.091194 4.901675 46 H 6.433013 7.420054 7.299396 6.144407 4.914538 47 H 6.774083 7.930514 8.086625 7.124354 5.812858 48 H 7.825883 8.928166 8.927566 7.816006 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149596 3.674744 4.083367 4.072520 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762421 4.039952 4.997049 5.053812 4.100734 36 H 7.294785 8.305982 9.593718 10.024598 9.210831 37 H 8.335303 9.139569 10.509388 11.159064 10.518857 38 H 10.049185 10.624145 12.009241 12.842795 12.380988 39 H 8.133337 8.164111 9.446244 10.582456 10.566443 40 H 5.880826 6.106254 7.444974 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986983 4.051899 45 H 3.459988 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829669 7.117551 4.765311 3.473882 0.000000 36 H 7.851140 8.754385 8.538565 5.212290 5.205248 37 H 9.142116 8.406980 9.278377 5.630296 6.814953 38 H 11.035555 9.153143 10.906499 7.019337 8.938881 39 H 9.428644 7.389035 9.489414 5.009772 8.078514 40 H 7.113405 6.462094 7.567494 2.739416 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958000 4.839484 6.929730 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555352 3.025011 46 H 4.245928 7.406774 6.246586 2.638700 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202378 8.801065 10.081904 7.314866 5.415129 42 H 11.087598 12.242185 13.914314 11.557604 9.474960 43 H 9.723905 11.167460 13.133747 11.531380 9.223005 44 H 6.023364 7.103468 9.054756 8.290121 6.096452 45 H 4.826322 5.526159 7.338623 6.660480 4.587243 46 H 5.802897 6.868019 8.444692 6.372253 4.036941 47 H 5.371058 6.958148 8.858612 7.544362 5.157880 48 H 6.700404 8.105631 9.917237 8.081467 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762062 4.404351 47 H 4.891466 6.869916 5.981673 4.903236 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509042215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000023 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2471 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000143 0.000000707 0.000000207 2 9 0.000000312 0.000001117 0.000000645 3 9 -0.000000369 0.000000438 -0.000000095 4 8 -0.000000144 -0.000000013 -0.000000150 5 7 0.000000721 -0.000000091 0.000000352 6 7 0.000000643 -0.000000537 0.000000090 7 7 0.000001103 -0.000000367 0.000000500 8 7 -0.000000447 0.000000198 -0.000000284 9 7 -0.000000488 -0.000002062 -0.000001194 10 6 0.000000927 -0.000000827 0.000000367 11 6 0.000000809 -0.000000231 0.000000602 12 6 0.000000416 0.000000190 0.000000498 13 6 -0.000000056 0.000000460 0.000000057 14 6 -0.000000250 0.000000705 0.000000175 15 6 -0.000000518 0.000000775 -0.000000057 16 6 0.000000313 0.000000286 0.000000138 17 6 -0.000000106 0.000000198 0.000000159 18 6 -0.000000147 -0.000000077 -0.000000252 19 6 -0.000000372 -0.000001799 -0.000000967 20 6 -0.000000199 -0.000000574 -0.000000229 21 6 -0.000000086 -0.000000667 -0.000000302 22 6 -0.000000013 -0.000001169 -0.000000563 23 6 -0.000000407 -0.000001287 -0.000000798 24 6 -0.000000455 -0.000001182 -0.000000725 25 6 -0.000000337 -0.000000830 -0.000000593 26 6 -0.000000016 0.000000549 0.000000331 27 6 -0.000000222 0.000000416 0.000000083 28 6 -0.000000164 0.000000534 0.000000189 29 6 -0.000000135 0.000001006 0.000000339 30 6 0.000000124 0.000001148 0.000000488 31 6 0.000000240 0.000000891 0.000000570 32 1 0.000000994 -0.000001071 0.000000193 33 1 0.000000856 0.000000216 0.000000640 34 1 -0.000000112 -0.000000194 -0.000000143 35 1 -0.000000064 0.000000852 0.000000372 36 1 0.000000030 0.000000193 0.000000121 37 1 0.000000071 -0.000000499 -0.000000172 38 1 -0.000000024 -0.000001241 -0.000000537 39 1 -0.000000628 -0.000001343 -0.000000952 40 1 -0.000000536 -0.000000588 -0.000000613 41 1 -0.000000266 0.000000095 -0.000000181 42 1 -0.000000093 0.000001123 0.000000392 43 1 0.000000232 0.000001430 0.000000748 44 1 0.000000678 0.000000471 0.000000563 45 1 0.000000529 0.000000031 0.000000337 46 1 -0.000000799 0.000000551 -0.000000287 47 1 -0.000000765 0.000001038 -0.000000067 48 1 -0.000000638 0.000001031 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000618 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 0.000000041 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= -2.55D-11 DEPred=-1.44D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.01924440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 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 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.166779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964513 7.976953 6.695878 2 9 0 -1.993770 10.815511 2.800092 3 9 0 2.388011 9.358653 -0.035173 4 8 0 1.080972 8.426200 4.480683 5 7 0 1.111584 11.204814 5.090110 6 7 0 2.123537 10.932246 5.938794 7 7 0 2.689369 12.625411 4.551745 8 7 0 -0.489882 7.380824 6.490543 9 7 0 3.765743 4.211893 11.969808 10 6 0 3.042726 11.808918 5.576661 11 6 0 1.465897 12.211277 4.272133 12 6 0 -0.110285 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366636 7.119360 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980460 4.691926 11.259664 20 6 0 0.122771 6.436821 8.679322 21 6 0 -0.115452 6.359797 10.059216 22 6 0 0.815430 5.786070 10.908556 23 6 0 2.015123 5.281612 10.386989 24 6 0 2.268601 5.359677 9.011268 25 6 0 1.327915 5.932771 8.170684 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185955 9.288722 1.978979 28 6 0 1.300803 9.718922 0.666419 29 6 0 0.337349 10.504867 0.054685 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438532 2.108585 32 1 0 4.000725 11.864044 6.076397 33 1 0 0.809910 12.608173 3.509857 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211442 8.977886 4.142842 36 1 0 -2.733966 7.070133 8.957617 37 1 0 -1.029335 6.766368 10.479665 38 1 0 0.623680 5.733473 11.974790 39 1 0 3.196912 4.969009 8.608383 40 1 0 1.518706 5.986852 7.104740 41 1 0 1.958576 8.674417 2.424219 42 1 0 0.461078 10.822336 -0.974529 43 1 0 -1.567675 11.481685 0.370863 44 1 0 -0.941766 11.084260 4.839887 45 1 0 -0.250788 10.109815 6.149149 46 1 0 -0.486052 6.498850 3.638392 47 1 0 -2.261368 6.517979 3.635952 48 1 0 -1.366067 7.427757 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792783 0.000000 5 N 5.441704 3.878010 5.595185 2.844825 0.000000 6 N 5.932553 5.178542 6.183399 3.081119 1.348558 7 N 7.627047 5.317501 5.639356 4.497261 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375935 9 N 9.342716 12.683195 13.134186 9.003075 10.162467 10 C 7.212733 5.836308 6.158338 4.061087 2.081102 11 C 6.590339 4.010531 5.247917 3.810310 1.344467 12 C 4.083891 3.009821 5.825651 2.419679 1.444906 13 C 4.031210 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712527 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519322 4.972454 5.920377 18 C 2.540604 6.347050 8.769553 4.067626 5.338467 19 C 8.183046 11.567437 12.235304 7.969155 9.163722 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722176 10.823916 6.068071 7.047825 22 C 6.069151 9.946561 11.619017 6.954016 7.956432 23 C 6.759137 10.210596 11.197444 6.756147 7.997352 24 C 6.292586 9.301217 9.891620 5.598234 7.133007 25 C 4.977817 7.982355 8.955252 4.460300 6.109924 26 C 5.261051 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621597 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602605 1.352604 4.066224 3.684738 3.674167 32 H 8.000486 6.911408 6.799200 4.784353 3.123217 33 H 6.770908 3.402650 5.061325 4.301729 2.134859 34 H 4.095728 4.775149 5.736865 0.977393 3.242183 35 H 2.843761 2.286313 6.225412 3.355366 4.110842 36 H 2.447639 7.245057 10.599162 6.036191 6.844081 37 H 4.418990 8.735075 11.356056 6.572383 7.302783 38 H 6.765740 10.809867 12.668622 7.976311 8.807522 39 H 7.118184 9.739661 9.728018 5.785091 7.457352 40 H 4.922085 7.360939 7.943745 3.609391 5.608174 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146272 2.310780 6.150719 3.359431 2.072050 45 H 3.494613 3.840856 6.765599 2.718808 2.043684 46 H 4.204257 4.648605 5.471178 2.622918 5.177453 47 H 3.462104 4.386235 6.569878 3.940319 5.954645 48 H 4.608888 3.467645 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432128 0.000000 9 N 9.177860 11.268252 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955393 0.000000 11 C 2.201402 1.321580 5.663894 11.337267 2.085684 12 C 2.431923 3.599885 3.369582 10.035229 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891345 2.475509 10.044094 5.724268 15 C 5.734254 6.925860 3.169078 10.357254 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983160 17 C 6.031008 8.037036 2.305437 7.755986 7.346723 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245457 10.393320 6.482126 1.162500 9.107797 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549675 8.800976 3.730700 4.829857 7.730480 22 C 7.272744 9.523512 4.875030 3.508366 8.346535 23 C 7.192208 9.404045 5.085669 2.591194 8.173184 24 C 6.365113 8.535530 4.248331 3.508817 7.347687 25 C 5.532549 7.729276 2.867772 4.830918 6.648205 26 C 4.016761 4.363157 4.421262 11.334530 4.646427 27 C 4.388663 4.473574 5.177134 11.499833 4.768889 28 C 5.472384 5.046935 6.526384 12.812880 5.613631 29 C 6.164079 5.500205 7.201682 13.904156 6.285844 30 C 5.905938 5.406414 6.683359 13.777530 6.192898 31 C 4.901069 4.857244 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358957 9.661414 1.081913 33 H 3.230183 2.148998 6.156227 12.280278 3.145784 34 H 3.255720 5.040978 1.904534 8.155327 4.397423 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901053 8.926666 3.349461 7.712914 8.201043 37 H 6.922041 9.126740 4.072058 5.633705 8.127019 38 H 8.106174 10.337673 5.833588 3.491101 9.148709 39 H 6.621105 8.679539 4.888205 3.492273 7.483278 40 H 5.116852 7.208238 2.520877 5.645223 6.209196 41 H 4.180580 4.546513 4.919688 10.691035 4.575846 42 H 7.111251 6.225437 8.275000 14.905523 7.110298 43 H 6.702893 6.075385 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079744 10.964754 4.116326 45 H 2.521519 4.186220 2.760636 9.208587 3.749924 46 H 5.635318 6.960766 2.985408 9.629144 6.663781 47 H 6.634472 7.915124 3.468624 10.540268 7.739108 48 H 6.076571 6.932349 4.175692 11.318298 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207141 4.782706 4.811487 3.912241 4.669199 18 C 6.670126 4.379779 4.263667 3.667412 4.342863 19 C 10.375940 8.958929 8.918264 8.913416 9.256377 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380383 6.405421 6.522583 6.142143 6.763099 22 C 9.260049 7.483842 7.588117 7.339694 7.878682 23 C 9.258151 7.670879 7.619602 7.537170 7.927585 24 C 8.369477 6.824740 6.587482 6.593315 6.867891 25 C 7.391710 5.626506 5.332379 5.231774 5.558149 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628631 7.627906 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399750 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125513 5.740501 5.870767 4.948528 5.668804 37 H 8.625930 6.561970 6.816672 6.309087 7.040210 38 H 10.099614 8.346824 8.550954 8.270922 8.856914 39 H 8.616839 7.279904 6.927665 7.069042 7.210607 40 H 6.838854 5.136535 4.613817 4.607242 4.787287 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220779 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423374 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896950 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769541 7.948963 7.063354 8.907664 7.160203 33 H 5.721094 7.615804 7.214210 11.288833 8.079673 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603783 2.939299 37 H 4.825905 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779971 4.033665 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662184 13.614416 9.866040 44 H 3.376300 5.132748 5.001089 9.872149 6.121535 45 H 2.554505 3.921223 3.532264 8.118612 4.475736 46 H 2.763839 4.791492 4.182292 8.565364 5.077941 47 H 2.689289 4.480350 4.393033 9.430387 5.579093 48 H 3.434350 5.703663 5.399135 10.233650 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029663 9.069748 9.021349 7.911981 6.702074 27 C 8.692670 9.599125 9.350887 8.127891 7.044130 28 C 10.075423 10.981998 10.709316 9.464468 8.405336 29 C 10.838694 11.844920 11.698454 10.508239 9.367749 30 C 10.322949 11.429222 11.445689 10.350145 9.120508 31 C 8.969667 10.099873 10.177890 9.134799 7.873267 32 H 7.943709 8.392713 8.114939 7.343059 6.834468 33 H 9.099044 10.063889 10.120572 9.215964 8.157979 34 H 5.100224 5.994688 5.839508 4.721675 3.527334 35 H 6.800812 8.069977 8.397360 7.540808 6.166302 36 H 2.928261 4.248905 5.272168 5.287174 4.290889 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243315 9.035115 8.655636 7.380571 6.398142 42 H 11.915963 12.911128 12.735728 11.524926 10.406448 43 H 11.054722 12.213197 12.312600 11.262885 10.000604 44 H 7.088353 8.245441 8.554780 7.776743 6.540910 45 H 5.419371 6.517941 6.812135 6.091212 4.901694 46 H 6.433014 7.420053 7.299390 6.144397 4.914528 47 H 6.774090 7.930520 8.086623 7.124345 5.812848 48 H 7.825883 8.928166 8.927561 7.815999 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615574 5.598576 6.415528 7.178350 7.192352 33 H 3.149597 3.674744 4.083367 4.072520 3.594072 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335289 9.139554 10.509373 11.159050 10.518844 38 H 10.049174 10.624132 12.009228 12.842783 12.380978 39 H 8.133349 8.164120 9.446253 10.582465 10.566453 40 H 5.880840 6.106267 7.444985 8.456437 8.301210 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028785 4.975163 0.000000 35 H 2.829671 7.117553 4.765315 3.473883 0.000000 36 H 7.851140 8.754375 8.538561 5.212288 5.205248 37 H 9.142103 8.406936 9.278347 5.630282 6.814948 38 H 11.035546 9.153108 10.906478 7.019327 8.938878 39 H 9.428655 7.389085 9.489445 5.009785 8.078517 40 H 7.113418 6.462144 7.567527 2.739436 5.624333 41 H 3.368912 5.261417 4.239396 3.170840 4.520488 42 H 3.389608 7.958003 4.839485 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675754 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245929 7.406777 6.246588 2.638699 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725862 3.736326 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305357 0.000000 38 H 4.707842 2.456568 0.000000 39 H 6.301746 4.959169 4.305651 0.000000 40 H 4.763598 4.300033 4.958091 2.472513 0.000000 41 H 8.202375 8.801050 10.081890 7.314875 5.415142 42 H 11.087598 12.242171 13.914303 11.557613 9.474970 43 H 9.723906 11.167448 13.133738 11.531390 9.223016 44 H 6.023363 7.103447 9.054744 8.290145 6.096479 45 H 4.826317 5.526133 7.338608 6.660507 4.587275 46 H 5.802899 6.868023 8.444693 6.372240 4.036925 47 H 5.371065 6.958161 8.858621 7.544348 5.157862 48 H 6.700407 8.105634 9.917238 8.081458 5.697080 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392857 6.056013 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508567606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1349 734. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000016 0.000000650 0.000000329 2 9 0.000000331 0.000001102 0.000000688 3 9 -0.000000422 0.000000434 -0.000000052 4 8 -0.000000124 -0.000000027 -0.000000082 5 7 0.000000654 -0.000000227 0.000000416 6 7 0.000000781 -0.000000599 0.000000338 7 7 0.000000948 -0.000000574 0.000000503 8 7 -0.000000091 -0.000000057 -0.000000014 9 7 -0.000000411 -0.000002118 -0.000001130 10 6 0.000000860 -0.000000691 0.000000205 11 6 0.000000969 0.000000058 0.000000493 12 6 0.000000490 0.000000159 0.000000353 13 6 0.000000119 0.000000240 0.000000267 14 6 -0.000000128 0.000000641 0.000000120 15 6 -0.000000630 0.000000832 -0.000000063 16 6 -0.000000227 0.000000490 0.000000085 17 6 -0.000000005 0.000000211 0.000000007 18 6 -0.000000207 -0.000000062 -0.000000095 19 6 -0.000000491 -0.000001697 -0.000001069 20 6 -0.000000207 -0.000000509 -0.000000362 21 6 -0.000000085 -0.000000712 -0.000000383 22 6 -0.000000150 -0.000001114 -0.000000563 23 6 -0.000000239 -0.000001393 -0.000000710 24 6 -0.000000465 -0.000001147 -0.000000763 25 6 -0.000000429 -0.000000727 -0.000000573 26 6 -0.000000021 0.000000580 0.000000230 27 6 -0.000000076 0.000000361 -0.000000042 28 6 -0.000000221 0.000000637 0.000000047 29 6 -0.000000048 0.000000957 0.000000389 30 6 0.000000156 0.000001128 0.000000530 31 6 0.000000030 0.000001012 0.000000408 32 1 0.000000954 -0.000001128 0.000000183 33 1 0.000000880 0.000000219 0.000000680 34 1 -0.000000207 -0.000000087 -0.000000171 35 1 -0.000000030 0.000000973 0.000000353 36 1 0.000000008 0.000000209 0.000000035 37 1 0.000000090 -0.000000555 -0.000000165 38 1 -0.000000041 -0.000001260 -0.000000530 39 1 -0.000000605 -0.000001328 -0.000000960 40 1 -0.000000492 -0.000000615 -0.000000578 41 1 -0.000000313 0.000000108 -0.000000135 42 1 -0.000000094 0.000001116 0.000000413 43 1 0.000000239 0.000001424 0.000000754 44 1 0.000000576 0.000000460 0.000000590 45 1 0.000000499 0.000000030 0.000000372 46 1 -0.000000727 0.000000551 -0.000000262 47 1 -0.000000748 0.000001033 -0.000000066 48 1 -0.000000636 0.000001011 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000033 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= 5.00D-12 DEPred=-5.17D-12 R=-9.68D-01 Trust test=-9.68D-01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.69350139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.967711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976951 6.695878 2 9 0 -1.993768 10.815516 2.800096 3 9 0 2.388004 9.358647 -0.035178 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111590 11.204811 5.090108 6 7 0 2.123545 10.932241 5.938790 7 7 0 2.689377 12.625403 4.551738 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765744 4.211902 11.969812 10 6 0 3.042736 11.808910 5.576653 11 6 0 1.465903 12.211273 4.272129 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193704 4.184745 14 6 0 -1.353013 8.343196 4.379385 15 6 0 -1.366642 7.119363 3.456407 16 6 0 -1.476256 7.894444 5.808792 17 6 0 -2.183984 7.277409 8.050791 18 6 0 -0.864780 7.031654 7.769283 19 6 0 2.980460 4.691933 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115466 6.359773 10.059214 22 6 0 0.815417 5.786048 10.908555 23 6 0 2.015123 5.281616 10.386992 24 6 0 2.268613 5.359705 9.011275 25 6 0 1.327926 5.932797 8.170690 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718919 0.666416 29 6 0 0.337345 10.504866 0.054684 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864034 6.076386 33 1 0 0.809916 12.608170 3.509855 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977891 4.142845 36 1 0 -2.733970 7.070129 8.957615 37 1 0 -1.029359 6.766322 10.479661 38 1 0 0.623657 5.733432 11.974786 39 1 0 3.196934 4.969057 8.608393 40 1 0 1.518727 5.986895 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822336 -0.974530 43 1 0 -1.567676 11.481689 0.370866 44 1 0 -0.941761 11.084261 4.839889 45 1 0 -0.250782 10.109815 6.149149 46 1 0 -0.486057 6.498852 3.638391 47 1 0 -2.261373 6.517983 3.635956 48 1 0 -1.366075 7.427760 2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418595 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844825 0.000000 6 N 5.932560 5.178541 6.183399 3.081119 1.348558 7 N 7.627053 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134190 9.003075 10.162463 10 C 7.212740 5.836306 6.158336 4.061085 2.081102 11 C 6.590345 4.010529 5.247917 3.810310 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713001 6.334365 9.519323 4.972457 5.920383 18 C 2.540604 6.347050 8.769555 4.067628 5.338469 19 C 8.183046 11.567436 12.235308 7.969156 9.163718 20 C 3.979620 7.630073 9.466302 4.743876 6.049294 21 C 4.695143 8.722182 10.823926 6.068080 7.047843 22 C 6.069150 9.946566 11.619026 6.954024 7.956446 23 C 6.759137 10.210594 11.197448 6.756148 7.997349 24 C 6.292587 9.301210 9.891617 5.598226 7.132988 25 C 4.977818 7.982347 8.955249 4.460291 6.109904 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000493 6.911407 6.799197 4.784351 3.123217 33 H 6.770913 3.402648 5.061326 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245058 10.599163 6.036193 6.844088 37 H 4.418988 8.735088 11.356071 6.572399 7.302816 38 H 6.765738 10.809876 12.668636 7.976322 8.807546 39 H 7.118186 9.739649 9.728010 5.785076 7.457319 40 H 4.922088 7.360926 7.943734 3.609370 5.608136 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840856 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386235 6.569878 3.940319 5.954645 48 H 4.608884 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432127 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955388 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357258 6.777160 16 C 4.712078 6.427649 1.304425 8.888074 5.983161 17 C 6.031015 8.037043 2.305437 7.755986 7.346730 18 C 5.243602 7.367133 1.377548 6.858367 6.549692 19 C 8.245453 10.393316 6.482126 1.162500 9.107793 20 C 5.632267 7.869116 2.461145 5.389699 6.856537 21 C 6.549697 8.800998 3.730702 4.829857 7.730504 22 C 7.272762 9.523530 4.875031 3.508366 8.346555 23 C 7.192205 9.404043 5.085669 2.591194 8.173182 24 C 6.365089 8.535507 4.248330 3.508817 7.347662 25 C 5.532525 7.729253 2.867770 4.830918 6.648180 26 C 4.016760 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812883 5.613630 29 C 6.164078 5.500202 7.201683 13.904158 6.285842 30 C 5.905937 5.406411 6.683359 13.777531 6.192896 31 C 4.901068 4.857242 5.358595 12.559021 5.422564 32 H 2.100242 2.150325 6.358957 9.661409 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122871 3.320554 10.940878 6.138146 36 H 6.901062 8.926675 3.349461 7.712916 8.201053 37 H 6.922080 9.126779 4.072062 5.633705 8.127061 38 H 8.106203 10.337703 5.833590 3.491102 9.148742 39 H 6.621065 8.679498 4.888202 3.492273 7.483235 40 H 5.116807 7.208195 2.520873 5.645222 6.209149 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075382 7.445078 14.691178 6.961550 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208582 3.749924 46 H 5.635317 6.960763 2.985411 9.629150 6.663779 47 H 6.634472 7.915123 3.468625 10.540271 7.739107 48 H 6.076572 6.932348 4.175694 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479210 17 C 7.207147 4.782711 4.811489 3.912241 4.669196 18 C 6.670128 4.379781 4.263669 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913417 9.256381 20 C 7.387263 5.359609 5.275727 4.929671 5.473853 21 C 8.380402 6.405434 6.522591 6.142145 6.763097 22 C 9.260064 7.483852 7.588124 7.339696 7.878681 23 C 9.258149 7.670876 7.619602 7.537171 7.927588 24 C 8.369458 6.824725 6.587474 6.593314 6.867898 25 C 7.391689 5.626489 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125520 5.740506 5.870769 4.948528 5.668801 37 H 8.625965 6.561996 6.816688 6.309092 7.040205 38 H 10.099640 8.346840 8.550965 8.270925 8.856911 39 H 8.616805 7.279879 6.927651 7.069040 7.210617 40 H 6.838816 5.136506 4.613799 4.607238 4.787299 41 H 4.020808 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995472 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280309 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853193 6.606903 11.479462 7.760305 32 H 6.769542 7.948972 7.063358 8.907660 7.160206 33 H 5.721094 7.615809 7.214212 11.288830 8.079673 34 H 2.422265 4.169646 3.154448 7.092792 3.767672 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939300 37 H 4.825908 2.737476 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777075 8.662184 13.614416 9.866040 44 H 3.376299 5.132750 5.001089 9.872144 6.121534 45 H 2.554506 3.921228 3.532265 8.118606 4.475735 46 H 2.763839 4.791490 4.182293 8.565369 5.077943 47 H 2.689287 4.480344 4.393031 9.430390 5.579092 48 H 3.434350 5.703660 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029672 9.069755 9.021350 7.911975 6.702067 27 C 8.692679 9.599134 9.350890 8.127886 7.044125 28 C 10.075433 10.982007 10.709319 9.464464 8.405331 29 C 10.838702 11.844927 11.698456 10.508235 9.367744 30 C 10.322956 11.429229 11.445690 10.350140 9.120502 31 C 8.969675 10.099879 10.177891 9.134793 7.873260 32 H 7.943735 8.392736 8.114937 7.343032 6.834442 33 H 9.099061 10.063903 10.120570 9.215946 8.157961 34 H 5.100233 5.994695 5.839509 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243325 9.035125 8.655639 7.380567 6.398136 42 H 11.915971 12.911136 12.735730 11.524922 10.406443 43 H 11.054729 12.213203 12.312600 11.262879 10.000598 44 H 7.088364 8.245449 8.554776 7.776728 6.540894 45 H 5.419385 6.517951 6.812132 6.091195 4.901675 46 H 6.433012 7.420054 7.299396 6.144407 4.914538 47 H 6.774083 7.930514 8.086625 7.124355 5.812858 48 H 7.825883 8.928166 8.927566 7.816006 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178347 7.192350 33 H 3.149596 3.674744 4.083367 4.072520 3.594070 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024598 9.210832 37 H 8.335304 9.139569 10.509388 11.159065 10.518858 38 H 10.049185 10.624145 12.009241 12.842795 12.380989 39 H 8.133337 8.164110 9.446243 10.582455 10.566442 40 H 5.880825 6.106253 7.444973 8.456426 8.301198 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754385 8.538566 5.212290 5.205248 37 H 9.142117 8.406982 9.278379 5.630296 6.814953 38 H 11.035556 9.153145 10.906501 7.019338 8.938881 39 H 9.428644 7.389036 9.489414 5.009772 8.078513 40 H 7.113405 6.462094 7.567494 2.739415 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958000 4.839484 6.929729 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555353 3.025011 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512086 48 H 3.062222 7.870174 5.725862 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801065 10.081903 7.314865 5.415128 42 H 11.087599 12.242185 13.914314 11.557603 9.474959 43 H 9.723906 11.167461 13.133748 11.531379 9.223004 44 H 6.023366 7.103470 9.054758 8.290122 6.096452 45 H 4.826323 5.526161 7.338625 6.660481 4.587243 46 H 5.802896 6.868019 8.444691 6.372253 4.036941 47 H 5.371058 6.958148 8.858612 7.544363 5.157880 48 H 6.700404 8.105631 9.917237 8.081467 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869915 5.981672 4.903236 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508598538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2360 1273. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000700 0.000000211 2 9 0.000000335 0.000001105 0.000000641 3 9 -0.000000356 0.000000435 -0.000000105 4 8 -0.000000163 -0.000000017 -0.000000124 5 7 0.000000748 -0.000000098 0.000000375 6 7 0.000000610 -0.000000528 0.000000096 7 7 0.000001087 -0.000000371 0.000000462 8 7 -0.000000400 0.000000173 -0.000000266 9 7 -0.000000505 -0.000002057 -0.000001211 10 6 0.000000939 -0.000000831 0.000000382 11 6 0.000000762 -0.000000233 0.000000604 12 6 0.000000463 0.000000208 0.000000466 13 6 -0.000000042 0.000000416 0.000000063 14 6 -0.000000219 0.000000701 0.000000192 15 6 -0.000000558 0.000000794 -0.000000059 16 6 0.000000173 0.000000312 0.000000118 17 6 -0.000000109 0.000000215 0.000000128 18 6 -0.000000102 -0.000000103 -0.000000201 19 6 -0.000000216 -0.000001883 -0.000000822 20 6 -0.000000198 -0.000000558 -0.000000270 21 6 -0.000000097 -0.000000666 -0.000000329 22 6 -0.000000145 -0.000001099 -0.000000530 23 6 -0.000000428 -0.000001281 -0.000000829 24 6 -0.000000459 -0.000001169 -0.000000854 25 6 -0.000000377 -0.000000796 -0.000000607 26 6 0.000000002 0.000000557 0.000000257 27 6 -0.000000262 0.000000425 0.000000112 28 6 -0.000000173 0.000000541 0.000000191 29 6 -0.000000108 0.000001004 0.000000320 30 6 0.000000095 0.000001148 0.000000541 31 6 0.000000239 0.000000870 0.000000580 32 1 0.000000998 -0.000001074 0.000000198 33 1 0.000000883 0.000000219 0.000000662 34 1 -0.000000113 -0.000000175 -0.000000158 35 1 -0.000000037 0.000000868 0.000000372 36 1 0.000000011 0.000000194 0.000000126 37 1 0.000000088 -0.000000498 -0.000000165 38 1 -0.000000014 -0.000001234 -0.000000516 39 1 -0.000000614 -0.000001368 -0.000000954 40 1 -0.000000530 -0.000000616 -0.000000596 41 1 -0.000000279 0.000000104 -0.000000177 42 1 -0.000000090 0.000001126 0.000000383 43 1 0.000000229 0.000001433 0.000000738 44 1 0.000000668 0.000000462 0.000000585 45 1 0.000000521 0.000000043 0.000000326 46 1 -0.000000784 0.000000551 -0.000000285 47 1 -0.000000753 0.000001033 -0.000000073 48 1 -0.000000636 0.000001018 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000045 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= 5.46D-12 DEPred=-4.97D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.51025005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 -0.00000 0.00000 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0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.172101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993771 10.815508 2.800090 3 9 0 2.388015 9.358657 -0.035170 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111581 11.204815 5.090111 6 7 0 2.123533 10.932248 5.938796 7 7 0 2.689364 12.625415 4.551749 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765742 4.211890 11.969806 10 6 0 3.042722 11.808921 5.576664 11 6 0 1.465893 12.211279 4.272135 12 6 0 -0.110287 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343191 4.379383 15 6 0 -1.366634 7.119359 3.456404 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277413 8.050791 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691923 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115445 6.359810 10.059218 22 6 0 0.815438 5.786083 10.908557 23 6 0 2.015123 5.281610 10.386988 24 6 0 2.268594 5.359661 9.011264 25 6 0 1.327909 5.932757 8.170681 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337351 10.504868 0.054686 30 6 0 -0.781143 10.868671 0.796917 31 6 0 -0.894114 10.438531 2.108584 32 1 0 4.000720 11.864049 6.076401 33 1 0 0.809907 12.608174 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977883 4.142841 36 1 0 -2.733964 7.070133 8.957617 37 1 0 -1.029321 6.766394 10.479668 38 1 0 0.623693 5.733497 11.974793 39 1 0 3.196900 4.968982 8.608378 40 1 0 1.518694 5.986827 7.104735 41 1 0 1.958578 8.674420 2.424221 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567674 11.481683 0.370862 44 1 0 -0.941768 11.084260 4.839886 45 1 0 -0.250791 10.109816 6.149148 46 1 0 -0.486049 6.498849 3.638392 47 1 0 -2.261365 6.517977 3.635950 48 1 0 -1.366064 7.427755 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441702 3.878011 5.595184 2.844825 0.000000 6 N 5.932550 5.178542 6.183397 3.081119 1.348558 7 N 7.627045 5.317502 5.639356 4.497262 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342716 12.683196 13.134184 9.003075 10.162470 10 C 7.212731 5.836309 6.158337 4.061087 2.081102 11 C 6.590337 4.010532 5.247917 3.810311 1.344467 12 C 4.083890 3.009822 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712529 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334364 9.519322 4.972454 5.920375 18 C 2.540604 6.347050 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235302 7.969155 9.163724 20 C 3.979620 7.630073 9.466298 4.743874 6.049293 21 C 4.695145 8.722172 10.823911 6.068066 7.047814 22 C 6.069151 9.946558 11.619012 6.954012 7.956424 23 C 6.759136 10.210596 11.197443 6.756146 7.997353 24 C 6.292585 9.301221 9.891622 5.598238 7.133018 25 C 4.977816 7.982360 8.955255 4.460305 6.109935 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000483 6.911409 6.799199 4.784353 3.123217 33 H 6.770907 3.402651 5.061325 4.301729 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245058 10.599161 6.036190 6.844079 37 H 4.418991 8.735067 11.356048 6.572374 7.302764 38 H 6.765741 10.809862 12.668615 7.976304 8.807508 39 H 7.118183 9.739668 9.728024 5.785099 7.457370 40 H 4.922083 7.360947 7.943752 3.609403 5.608195 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765581 5.433818 44 H 4.146271 2.310780 6.150717 3.359431 2.072049 45 H 3.494610 3.840856 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471179 2.622918 5.177454 47 H 3.462107 4.386234 6.569879 3.940319 5.954645 48 H 4.608890 3.467645 4.877597 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432128 0.000000 9 N 9.177862 11.268255 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955396 0.000000 11 C 2.201402 1.321580 5.663894 11.337269 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357252 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031005 8.037034 2.305437 7.755985 7.346720 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245459 10.393321 6.482126 1.162500 9.107799 20 C 5.632264 7.869114 2.461145 5.389698 6.856534 21 C 6.549663 8.800964 3.730699 4.829858 7.730466 22 C 7.272734 9.523501 4.875029 3.508366 8.346524 23 C 7.192209 9.404046 5.085669 2.591194 8.173185 24 C 6.365126 8.535543 4.248332 3.508818 7.347700 25 C 5.532562 7.729289 2.867773 4.830918 6.648219 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046936 6.526383 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905938 5.406415 6.683359 13.777530 6.192898 31 C 4.901069 4.857245 5.358595 12.559021 5.422567 32 H 2.100242 2.150325 6.358957 9.661417 1.081913 33 H 3.230183 2.148998 6.156227 12.280280 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901050 8.926663 3.349461 7.712913 8.201040 37 H 6.922019 9.126717 4.072056 5.633706 8.126995 38 H 8.106158 10.337655 5.833586 3.491101 9.148690 39 H 6.621127 8.679561 4.888206 3.492273 7.483303 40 H 5.116877 7.208263 2.520879 5.645223 6.209222 41 H 4.180578 4.546513 4.919687 10.691034 4.575846 42 H 7.111250 6.225438 8.275000 14.905522 7.110298 43 H 6.702894 6.075386 7.445078 14.691179 6.961553 44 H 3.259875 3.955162 4.079745 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635318 6.960767 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468624 10.540266 7.739108 48 H 6.076570 6.932350 4.175691 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782705 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375942 8.958931 8.918264 8.913416 9.256376 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380372 6.405414 6.522578 6.142141 6.763101 22 C 9.260040 7.483836 7.588113 7.339693 7.878682 23 C 9.258153 7.670880 7.619602 7.537170 7.927583 24 C 8.369489 6.824748 6.587486 6.593315 6.867888 25 C 7.391721 5.626515 5.332384 5.231775 5.558146 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399751 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125511 5.740499 5.870766 4.948529 5.668806 37 H 8.625910 6.561956 6.816663 6.309084 7.040213 38 H 10.099599 8.346814 8.550948 8.270920 8.856915 39 H 8.616858 7.279917 6.927673 7.069044 7.210602 40 H 6.838875 5.136552 4.613827 4.607243 4.787281 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240576 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545368 12.896815 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769540 7.948960 7.063352 8.907666 7.160202 33 H 5.721094 7.615803 7.214210 11.288835 8.079673 34 H 2.422264 4.169644 3.154445 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407323 40 H 3.779971 4.033662 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515192 8.777074 8.662183 13.614416 9.866040 44 H 3.376300 5.132747 5.001090 9.872152 6.121536 45 H 2.554505 3.921221 3.532263 8.118614 4.475737 46 H 2.763839 4.791492 4.182291 8.565361 5.077940 47 H 2.689289 4.480352 4.393034 9.430386 5.579093 48 H 3.434350 5.703664 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029659 9.069744 9.021349 7.911984 6.702078 27 C 8.692665 9.599121 9.350886 8.127894 7.044134 28 C 10.075418 10.981994 10.709315 9.464471 8.405339 29 C 10.838689 11.844915 11.698453 10.508242 9.367752 30 C 10.322945 11.429218 11.445689 10.350149 9.120512 31 C 8.969663 10.099869 10.177890 9.134803 7.873271 32 H 7.943695 8.392701 8.114940 7.343074 6.834483 33 H 9.099035 10.063881 10.120573 9.215974 8.157989 34 H 5.100220 5.994684 5.839508 4.721679 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272166 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380574 6.398145 42 H 11.915959 12.911124 12.735727 11.524928 10.406451 43 H 11.054718 12.213194 12.312600 11.262888 10.000608 44 H 7.088347 8.245437 8.554782 7.776751 6.540919 45 H 5.419363 6.517935 6.812137 6.091221 4.901705 46 H 6.433015 7.420054 7.299388 6.144393 4.914523 47 H 6.774094 7.930523 8.086622 7.124341 5.812843 48 H 7.825884 8.928166 8.927560 7.815996 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149597 3.674745 4.083367 4.072521 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100737 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335280 9.139545 10.509365 11.159043 10.518837 38 H 10.049168 10.624126 12.009221 12.842777 12.380972 39 H 8.133356 8.164127 9.446259 10.582471 10.566459 40 H 5.880849 6.106275 7.444993 8.456445 8.301218 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321365 3.651391 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401824 48 H 2.662817 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028785 4.975164 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851140 8.754371 8.538559 5.212287 5.205248 37 H 9.142095 8.406911 9.278329 5.630274 6.814945 38 H 11.035540 9.153087 10.906465 7.019322 8.938876 39 H 9.428662 7.389112 9.489462 5.009792 8.078519 40 H 7.113426 6.462171 7.567546 2.739448 5.624335 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958003 4.839485 6.929728 6.060681 43 H 2.135774 7.981629 4.095751 6.552526 4.572885 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512084 48 H 3.062222 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305364 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801041 10.081883 7.314882 5.415152 42 H 11.087599 12.242163 13.914296 11.557618 9.474977 43 H 9.723907 11.167440 13.133733 11.531396 9.223023 44 H 6.023362 7.103434 9.054735 8.290158 6.096494 45 H 4.826315 5.526117 7.338598 6.660522 4.587293 46 H 5.802899 6.868025 8.444694 6.372233 4.036916 47 H 5.371068 6.958169 8.858626 7.544340 5.157852 48 H 6.700409 8.105635 9.917239 8.081453 5.697075 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392858 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508332699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000021 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 579. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000094 0.000000640 0.000000323 2 9 0.000000330 0.000001104 0.000000699 3 9 -0.000000405 0.000000426 -0.000000061 4 8 -0.000000131 -0.000000037 -0.000000059 5 7 0.000000656 -0.000000205 0.000000435 6 7 0.000000760 -0.000000597 0.000000352 7 7 0.000000933 -0.000000570 0.000000457 8 7 0.000000006 -0.000000095 0.000000017 9 7 -0.000000399 -0.000002134 -0.000001119 10 6 0.000000883 -0.000000691 0.000000221 11 6 0.000000919 0.000000034 0.000000483 12 6 0.000000532 0.000000177 0.000000304 13 6 0.000000124 0.000000223 0.000000258 14 6 -0.000000100 0.000000610 0.000000136 15 6 -0.000000674 0.000000858 -0.000000066 16 6 -0.000000482 0.000000548 0.000000044 17 6 -0.000000011 0.000000233 -0.000000030 18 6 -0.000000154 -0.000000091 -0.000000040 19 6 -0.000000499 -0.000001673 -0.000001077 20 6 -0.000000214 -0.000000475 -0.000000455 21 6 -0.000000046 -0.000000751 -0.000000343 22 6 -0.000000156 -0.000001099 -0.000000556 23 6 -0.000000265 -0.000001385 -0.000000742 24 6 -0.000000476 -0.000001151 -0.000000745 25 6 -0.000000425 -0.000000711 -0.000000548 26 6 0.000000008 0.000000577 0.000000154 27 6 -0.000000139 0.000000376 0.000000003 28 6 -0.000000245 0.000000656 0.000000031 29 6 -0.000000007 0.000000942 0.000000374 30 6 0.000000115 0.000001134 0.000000588 31 6 0.000000071 0.000000969 0.000000400 32 1 0.000000955 -0.000001134 0.000000188 33 1 0.000000917 0.000000225 0.000000714 34 1 -0.000000204 -0.000000073 -0.000000174 35 1 0.000000008 0.000000991 0.000000360 36 1 -0.000000033 0.000000209 0.000000050 37 1 0.000000082 -0.000000557 -0.000000156 38 1 -0.000000039 -0.000001255 -0.000000546 39 1 -0.000000612 -0.000001331 -0.000000960 40 1 -0.000000479 -0.000000635 -0.000000576 41 1 -0.000000324 0.000000114 -0.000000131 42 1 -0.000000094 0.000001120 0.000000406 43 1 0.000000237 0.000001429 0.000000742 44 1 0.000000575 0.000000445 0.000000632 45 1 0.000000488 0.000000040 0.000000362 46 1 -0.000000712 0.000000549 -0.000000260 47 1 -0.000000732 0.000001026 -0.000000074 48 1 -0.000000636 0.000000992 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000617 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 0.000000036 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= -5.46D-12 DEPred=-1.17D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.78337841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46500 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.086398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204812 5.090109 6 7 0 2.123542 10.932242 5.938791 7 7 0 2.689373 12.625406 4.551742 8 7 0 -0.489882 7.380825 6.490544 9 7 0 3.765744 4.211900 11.969811 10 6 0 3.042731 11.808912 5.576657 11 6 0 1.465900 12.211275 4.272132 12 6 0 -0.110282 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343194 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894442 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359787 10.059216 22 6 0 0.815425 5.786062 10.908556 23 6 0 2.015123 5.281615 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327919 5.932782 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504868 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864037 6.076390 33 1 0 0.809912 12.608172 3.509858 34 1 0 0.896688 7.978654 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029346 6.766349 10.479663 38 1 0 0.623670 5.733457 11.974789 39 1 0 3.196921 4.969031 8.608388 40 1 0 1.518715 5.986870 7.104744 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822338 -0.974529 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839889 45 1 0 -0.250785 10.109814 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261370 6.517981 3.635954 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178541 6.183398 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162464 10 C 7.212738 5.836307 6.158336 4.061086 2.081102 11 C 6.590342 4.010530 5.247917 3.810311 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567436 12.235307 7.969155 9.163719 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722178 10.823921 6.068075 7.047831 22 C 6.069150 9.946562 11.619022 6.954020 7.956437 23 C 6.759137 10.210594 11.197448 6.756147 7.997349 24 C 6.292587 9.301213 9.891621 5.598231 7.132998 25 C 4.977818 7.982351 8.955252 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911407 6.799196 4.784351 3.123217 33 H 6.770910 3.402649 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844085 37 H 4.418989 8.735079 11.356063 6.572390 7.302796 38 H 6.765739 10.809870 12.668629 7.976316 8.807531 39 H 7.118185 9.739656 9.728017 5.785085 7.457337 40 H 4.922086 7.360934 7.943742 3.609382 5.608157 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494617 3.840855 6.765599 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177855 11.268248 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955389 0.000000 11 C 2.201402 1.321580 5.663893 11.337264 2.085684 12 C 2.431923 3.599884 3.369580 10.035226 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983161 17 C 6.031012 8.037040 2.305437 7.755986 7.346727 18 C 5.243600 7.367131 1.377548 6.858367 6.549690 19 C 8.245453 10.393316 6.482126 1.162500 9.107794 20 C 5.632265 7.869115 2.461145 5.389698 6.856535 21 C 6.549684 8.800985 3.730701 4.829858 7.730489 22 C 7.272750 9.523518 4.875030 3.508366 8.346543 23 C 7.192205 9.404043 5.085669 2.591194 8.173182 24 C 6.365101 8.535519 4.248331 3.508818 7.347674 25 C 5.532537 7.729265 2.867771 4.830918 6.648194 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472383 5.046933 6.526385 12.812882 5.613629 29 C 6.164077 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901068 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358957 9.661409 1.081913 33 H 3.230183 2.148998 6.156226 12.280274 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397421 35 H 5.083011 6.122872 3.320554 10.940878 6.138147 36 H 6.901059 8.926671 3.349461 7.712915 8.201049 37 H 6.922057 9.126756 4.072060 5.633705 8.127037 38 H 8.106185 10.337684 5.833589 3.491102 9.148722 39 H 6.621086 8.679520 4.888204 3.492273 7.483258 40 H 5.116832 7.208220 2.520876 5.645223 6.209175 41 H 4.180578 4.546511 4.919689 10.691038 4.575844 42 H 7.111249 6.225434 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208583 3.749924 46 H 5.635316 6.960764 2.985410 9.629148 6.663780 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076571 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670127 4.379779 4.263668 3.667413 4.342863 19 C 10.375937 8.958926 8.918263 8.913416 9.256380 20 C 7.387262 5.359608 5.275726 4.929671 5.473852 21 C 8.380390 6.405426 6.522586 6.142144 6.763099 22 C 9.260054 7.483845 7.588120 7.339695 7.878682 23 C 9.258149 7.670876 7.619602 7.537170 7.927587 24 C 8.369468 6.824732 6.587478 6.593315 6.867895 25 C 7.391700 5.626498 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125516 5.740504 5.870768 4.948528 5.668802 37 H 8.625944 6.561980 6.816678 6.309089 7.040208 38 H 10.099623 8.346829 8.550958 8.270923 8.856913 39 H 8.616824 7.279892 6.927659 7.069042 7.210612 40 H 6.838837 5.136522 4.613809 4.607241 4.787293 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948968 7.063356 8.907660 7.160204 33 H 5.721093 7.615806 7.214211 11.288830 8.079672 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614416 9.866040 44 H 3.376299 5.132749 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532264 8.118608 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599130 9.350889 8.127890 7.044129 28 C 10.075428 10.982003 10.709319 9.464468 8.405335 29 C 10.838698 11.844923 11.698455 10.508238 9.367747 30 C 10.322952 11.429224 11.445690 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134797 7.873264 32 H 7.943720 8.392722 8.114937 7.343046 6.834456 33 H 9.099050 10.063893 10.120570 9.215955 8.157971 34 H 5.100228 5.994691 5.839509 4.721673 3.527330 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243321 9.035120 8.655638 7.380571 6.398141 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312600 11.262883 10.000601 44 H 7.088357 8.245443 8.554777 7.776735 6.540902 45 H 5.419376 6.517944 6.812132 6.091203 4.901685 46 H 6.433014 7.420055 7.299394 6.144403 4.914533 47 H 6.774087 7.930518 8.086624 7.124350 5.812853 48 H 7.825883 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415524 7.178347 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518850 38 H 10.049179 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880834 6.106262 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851140 8.754381 8.538563 5.212289 5.205248 37 H 9.142108 8.406956 9.278359 5.630288 6.814950 38 H 11.035550 9.153123 10.906486 7.019332 8.938879 39 H 9.428651 7.389062 9.489431 5.009779 8.078516 40 H 7.113413 6.462121 7.567513 2.739428 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.958000 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406775 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314872 5.415138 42 H 11.087599 12.242177 13.914308 11.557610 9.474967 43 H 9.723906 11.167453 13.133742 11.531386 9.223012 44 H 6.023364 7.103456 9.054748 8.290134 6.096467 45 H 4.826320 5.526144 7.338613 6.660494 4.587261 46 H 5.802897 6.868022 8.444693 6.372247 4.036933 47 H 5.371061 6.958155 8.858617 7.544355 5.157870 48 H 6.700405 8.105632 9.917238 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903236 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508844001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3499 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1329 707. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000697 0.000000203 2 9 0.000000314 0.000001117 0.000000653 3 9 -0.000000347 0.000000429 -0.000000109 4 8 -0.000000151 -0.000000022 -0.000000124 5 7 0.000000744 -0.000000066 0.000000374 6 7 0.000000611 -0.000000533 0.000000108 7 7 0.000001088 -0.000000359 0.000000441 8 7 -0.000000332 0.000000152 -0.000000233 9 7 -0.000000439 -0.000002102 -0.000001150 10 6 0.000000947 -0.000000838 0.000000391 11 6 0.000000735 -0.000000261 0.000000596 12 6 0.000000470 0.000000209 0.000000441 13 6 -0.000000046 0.000000442 0.000000047 14 6 -0.000000214 0.000000668 0.000000194 15 6 -0.000000570 0.000000807 -0.000000062 16 6 0.000000026 0.000000351 0.000000103 17 6 -0.000000101 0.000000223 0.000000112 18 6 -0.000000085 -0.000000121 -0.000000177 19 6 -0.000000443 -0.000001734 -0.000001032 20 6 -0.000000204 -0.000000540 -0.000000322 21 6 -0.000000064 -0.000000696 -0.000000278 22 6 -0.000000054 -0.000001137 -0.000000555 23 6 -0.000000355 -0.000001327 -0.000000765 24 6 -0.000000467 -0.000001181 -0.000000736 25 6 -0.000000349 -0.000000801 -0.000000583 26 6 0.000000023 0.000000545 0.000000236 27 6 -0.000000294 0.000000433 0.000000133 28 6 -0.000000193 0.000000554 0.000000183 29 6 -0.000000086 0.000000989 0.000000315 30 6 0.000000073 0.000001156 0.000000558 31 6 0.000000282 0.000000847 0.000000567 32 1 0.000000998 -0.000001077 0.000000199 33 1 0.000000899 0.000000225 0.000000676 34 1 -0.000000117 -0.000000173 -0.000000147 35 1 -0.000000023 0.000000875 0.000000376 36 1 -0.000000011 0.000000194 0.000000129 37 1 0.000000069 -0.000000507 -0.000000168 38 1 -0.000000031 -0.000001234 -0.000000551 39 1 -0.000000634 -0.000001344 -0.000000961 40 1 -0.000000523 -0.000000611 -0.000000603 41 1 -0.000000280 0.000000104 -0.000000178 42 1 -0.000000093 0.000001128 0.000000383 43 1 0.000000229 0.000001437 0.000000733 44 1 0.000000677 0.000000453 0.000000608 45 1 0.000000516 0.000000040 0.000000328 46 1 -0.000000781 0.000000550 -0.000000284 47 1 -0.000000748 0.000001030 -0.000000076 48 1 -0.000000637 0.000001009 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 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= 3.18D-11 DEPred=-5.09D-12 R=-6.26D+00 Trust test=-6.26D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.55960967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46500 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 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-1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00000 -0.00000 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.269373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695877 2 9 0 -1.993771 10.815509 2.800091 3 9 0 2.388014 9.358657 -0.035171 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111582 11.204814 5.090111 6 7 0 2.123534 10.932247 5.938796 7 7 0 2.689365 12.625413 4.551749 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765742 4.211892 11.969807 10 6 0 3.042723 11.808919 5.576664 11 6 0 1.465894 12.211278 4.272135 12 6 0 -0.110287 10.434040 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343191 4.379383 15 6 0 -1.366634 7.119359 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183981 7.277412 8.050791 18 6 0 -0.864778 7.031654 7.769281 19 6 0 2.980459 4.691924 11.259663 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115446 6.359809 10.059217 22 6 0 0.815437 5.786082 10.908557 23 6 0 2.015123 5.281611 10.386988 24 6 0 2.268595 5.359664 9.011265 25 6 0 1.327910 5.932759 8.170681 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185956 9.288724 1.978980 28 6 0 1.300805 9.718924 0.666420 29 6 0 0.337350 10.504868 0.054686 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000721 11.864047 6.076401 33 1 0 0.809907 12.608174 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977883 4.142841 36 1 0 -2.733965 7.070133 8.957617 37 1 0 -1.029323 6.766391 10.479667 38 1 0 0.623691 5.733495 11.974792 39 1 0 3.196902 4.968987 8.608379 40 1 0 1.518696 5.986830 7.104736 41 1 0 1.958578 8.674420 2.424220 42 1 0 0.461080 10.822338 -0.974528 43 1 0 -1.567675 11.481684 0.370863 44 1 0 -0.941768 11.084259 4.839886 45 1 0 -0.250791 10.109815 6.149148 46 1 0 -0.486049 6.498849 3.638392 47 1 0 -2.261365 6.517977 3.635950 48 1 0 -1.366065 7.427755 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792783 0.000000 5 N 5.441702 3.878010 5.595184 2.844825 0.000000 6 N 5.932551 5.178542 6.183398 3.081119 1.348558 7 N 7.627045 5.317502 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375935 9 N 9.342716 12.683195 13.134185 9.003075 10.162468 10 C 7.212731 5.836308 6.158337 4.061087 2.081102 11 C 6.590337 4.010532 5.247917 3.810311 1.344467 12 C 4.083890 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712528 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972454 5.920375 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567437 12.235303 7.969155 9.163722 20 C 3.979620 7.630073 9.466299 4.743874 6.049292 21 C 4.695145 8.722172 10.823912 6.068066 7.047815 22 C 6.069151 9.946557 11.619013 6.954013 7.956424 23 C 6.759136 10.210595 11.197444 6.756146 7.997351 24 C 6.292585 9.301220 9.891623 5.598238 7.133016 25 C 4.977816 7.982359 8.955256 4.460304 6.109933 26 C 5.261050 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670409 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684737 3.674167 32 H 8.000484 6.911409 6.799199 4.784353 3.123217 33 H 6.770907 3.402651 5.061326 4.301729 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242183 35 H 2.843761 2.286313 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036190 6.844079 37 H 4.418991 8.735067 11.356049 6.572375 7.302766 38 H 6.765740 10.809862 12.668617 7.976305 8.807509 39 H 7.118184 9.739667 9.728024 5.785098 7.457366 40 H 4.922083 7.360946 7.943752 3.609402 5.608191 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146271 2.310780 6.150718 3.359431 2.072049 45 H 3.494611 3.840855 6.765599 2.718809 2.043684 46 H 4.204258 4.648605 5.471179 2.622918 5.177453 47 H 3.462106 4.386234 6.569880 3.940319 5.954645 48 H 4.608889 3.467645 4.877598 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432128 0.000000 9 N 9.177860 11.268253 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955393 0.000000 11 C 2.201402 1.321580 5.663894 11.337267 2.085684 12 C 2.431923 3.599885 3.369582 10.035229 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357252 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031005 8.037034 2.305437 7.755985 7.346720 18 C 5.243596 7.367129 1.377548 6.858367 6.549686 19 C 8.245457 10.393319 6.482126 1.162500 9.107797 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549664 8.800964 3.730699 4.829857 7.730467 22 C 7.272734 9.523501 4.875029 3.508366 8.346524 23 C 7.192207 9.404044 5.085669 2.591194 8.173184 24 C 6.365123 8.535540 4.248332 3.508817 7.347697 25 C 5.532559 7.729286 2.867773 4.830918 6.648216 26 C 4.016760 4.363158 4.421262 11.334529 4.646428 27 C 4.388663 4.473575 5.177134 11.499832 4.768889 28 C 5.472384 5.046936 6.526384 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905938 5.406415 6.683359 13.777530 6.192898 31 C 4.901069 4.857245 5.358594 12.559021 5.422567 32 H 2.100242 2.150325 6.358957 9.661414 1.081913 33 H 3.230183 2.148998 6.156227 12.280278 3.145784 34 H 3.255719 5.040978 1.904534 8.155326 4.397423 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901050 8.926663 3.349461 7.712913 8.201040 37 H 6.922021 9.126719 4.072056 5.633705 8.126998 38 H 8.106158 10.337656 5.833587 3.491101 9.148691 39 H 6.621122 8.679557 4.888206 3.492273 7.483298 40 H 5.116873 7.208259 2.520879 5.645223 6.209218 41 H 4.180579 4.546513 4.919688 10.691035 4.575846 42 H 7.111250 6.225438 8.275000 14.905522 7.110298 43 H 6.702894 6.075386 7.445077 14.691178 6.961553 44 H 3.259875 3.955162 4.079744 10.964755 4.116326 45 H 2.521519 4.186220 2.760636 9.208588 3.749924 46 H 5.635317 6.960767 2.985407 9.629142 6.663782 47 H 6.634472 7.915125 3.468624 10.540267 7.739108 48 H 6.076571 6.932350 4.175691 11.318297 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782705 4.811486 3.912241 4.669200 18 C 6.670124 4.379778 4.263667 3.667412 4.342863 19 C 10.375940 8.958929 8.918264 8.913415 9.256376 20 C 7.387261 5.359609 5.275726 4.929671 5.473851 21 C 8.380373 6.405414 6.522578 6.142141 6.763101 22 C 9.260040 7.483836 7.588113 7.339693 7.878683 23 C 9.258151 7.670879 7.619602 7.537170 7.927584 24 C 8.369486 6.824746 6.587486 6.593316 6.867889 25 C 7.391719 5.626513 5.332384 5.231775 5.558147 26 C 3.300000 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628631 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399751 2.662406 1.921862 2.469287 3.061163 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125511 5.740499 5.870766 4.948529 5.668805 37 H 8.625912 6.561957 6.816664 6.309084 7.040212 38 H 10.099600 8.346814 8.550948 8.270920 8.856915 39 H 8.616855 7.279915 6.927672 7.069044 7.210604 40 H 6.838872 5.136549 4.613826 4.607243 4.787283 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697687 5.095532 5.347042 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942237 3.762460 2.451105 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948960 7.063352 8.907664 7.160201 33 H 5.721094 7.615803 7.214209 11.288833 8.079672 34 H 2.422264 4.169644 3.154445 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264159 9.745232 6.892266 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132747 5.001089 9.872150 6.121535 45 H 2.554505 3.921221 3.532263 8.118612 4.475736 46 H 2.763839 4.791492 4.182292 8.565362 5.077940 47 H 2.689289 4.480352 4.393034 9.430386 5.579093 48 H 3.434350 5.703664 5.399135 10.233648 6.521277 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029659 9.069744 9.021349 7.911984 6.702077 27 C 8.692665 9.599122 9.350886 8.127894 7.044134 28 C 10.075419 10.981995 10.709316 9.464471 8.405339 29 C 10.838690 11.844916 11.698453 10.508242 9.367752 30 C 10.322945 11.429218 11.445689 10.350148 9.120511 31 C 8.969663 10.099869 10.177890 9.134802 7.873270 32 H 7.943695 8.392701 8.114938 7.343070 6.834480 33 H 9.099035 10.063881 10.120571 9.215972 8.157987 34 H 5.100220 5.994685 5.839508 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287172 4.290887 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243311 9.035111 8.655635 7.380574 6.398145 42 H 11.915959 12.911125 12.735727 11.524929 10.406451 43 H 11.054718 12.213193 12.312599 11.262888 10.000607 44 H 7.088347 8.245436 8.554780 7.776749 6.540917 45 H 5.419364 6.517935 6.812136 6.091219 4.901702 46 H 6.433015 7.420054 7.299389 6.144394 4.914525 47 H 6.774094 7.930523 8.086622 7.124342 5.812844 48 H 7.825884 8.928166 8.927560 7.815997 6.534530 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875517 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335281 9.139547 10.509366 11.159043 10.518837 38 H 10.049168 10.624127 12.009222 12.842778 12.380972 39 H 8.133355 8.164127 9.446259 10.582471 10.566459 40 H 5.880848 6.106275 7.444993 8.456444 8.301217 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321365 3.651391 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028785 4.975164 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754371 8.538559 5.212287 5.205248 37 H 9.142096 8.406914 9.278331 5.630275 6.814945 38 H 11.035540 9.153088 10.906465 7.019322 8.938876 39 H 9.428661 7.389106 9.489459 5.009791 8.078519 40 H 7.113425 6.462167 7.567543 2.739447 5.624335 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958003 4.839486 6.929728 6.060680 43 H 2.135774 7.981629 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406777 6.246589 2.638698 3.062198 47 H 4.424134 8.587782 6.821959 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305363 0.000000 38 H 4.707844 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763595 4.300032 4.958091 2.472513 0.000000 41 H 8.202375 8.801043 10.081884 7.314882 5.415151 42 H 11.087599 12.242164 13.914297 11.557618 9.474977 43 H 9.723906 11.167441 13.133733 11.531395 9.223022 44 H 6.023362 7.103435 9.054735 8.290156 6.096492 45 H 4.826315 5.526119 7.338598 6.660519 4.587290 46 H 5.802899 6.868026 8.444694 6.372235 4.036918 47 H 5.371067 6.958168 8.858626 7.544342 5.157853 48 H 6.700409 8.105635 9.917239 8.081455 5.697077 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772332 0.000000 46 H 3.490490 6.392858 6.056013 4.762065 4.404352 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508916306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3110 1481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000031 0.000000648 0.000000326 2 9 0.000000309 0.000001115 0.000000701 3 9 -0.000000418 0.000000429 -0.000000051 4 8 -0.000000105 -0.000000036 -0.000000083 5 7 0.000000622 -0.000000197 0.000000409 6 7 0.000000807 -0.000000614 0.000000370 7 7 0.000000937 -0.000000581 0.000000499 8 7 -0.000000026 -0.000000089 0.000000037 9 7 -0.000000442 -0.000002104 -0.000001157 10 6 0.000000867 -0.000000676 0.000000190 11 6 0.000000981 0.000000054 0.000000475 12 6 0.000000486 0.000000152 0.000000329 13 6 0.000000114 0.000000259 0.000000261 14 6 -0.000000125 0.000000610 0.000000119 15 6 -0.000000641 0.000000845 -0.000000065 16 6 -0.000000367 0.000000526 0.000000071 17 6 0.000000019 0.000000213 -0.000000008 18 6 -0.000000186 -0.000000075 -0.000000077 19 6 -0.000000307 -0.000001800 -0.000000907 20 6 -0.000000222 -0.000000489 -0.000000417 21 6 -0.000000073 -0.000000722 -0.000000393 22 6 -0.000000258 -0.000001063 -0.000000522 23 6 -0.000000318 -0.000001348 -0.000000781 24 6 -0.000000453 -0.000001137 -0.000000873 25 6 -0.000000460 -0.000000703 -0.000000561 26 6 -0.000000006 0.000000566 0.000000221 27 6 -0.000000090 0.000000363 -0.000000034 28 6 -0.000000244 0.000000654 0.000000029 29 6 -0.000000029 0.000000941 0.000000393 30 6 0.000000144 0.000001132 0.000000539 31 6 0.000000054 0.000001003 0.000000382 32 1 0.000000947 -0.000001133 0.000000184 33 1 0.000000891 0.000000223 0.000000694 34 1 -0.000000211 -0.000000088 -0.000000161 35 1 -0.000000018 0.000000981 0.000000356 36 1 -0.000000011 0.000000212 0.000000033 37 1 0.000000090 -0.000000570 -0.000000162 38 1 -0.000000036 -0.000001274 -0.000000520 39 1 -0.000000583 -0.000001330 -0.000000953 40 1 -0.000000478 -0.000000617 -0.000000569 41 1 -0.000000312 0.000000105 -0.000000132 42 1 -0.000000096 0.000001117 0.000000418 43 1 0.000000242 0.000001426 0.000000751 44 1 0.000000582 0.000000456 0.000000611 45 1 0.000000494 0.000000026 0.000000377 46 1 -0.000000722 0.000000549 -0.000000261 47 1 -0.000000743 0.000001031 -0.000000068 48 1 -0.000000637 0.000001004 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000043 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= 1.91D-11 DEPred=-4.27D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.19573712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05679 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97792 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 -0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 0.00000 0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 -0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 -0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 -1.77085 D66 1.34334 0.00000 0.00000 0.00001 0.00001 1.34334 D67 0.30255 0.00000 0.00000 0.00001 0.00001 0.30256 D68 -2.86643 0.00000 0.00000 0.00001 0.00001 -2.86643 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D71 3.10477 -0.00000 0.00000 0.00000 0.00000 3.10478 D72 -0.02202 0.00000 0.00000 0.00000 0.00000 -0.02202 D73 2.87563 0.00000 0.00000 0.00003 0.00003 2.87566 D74 -0.26699 0.00000 0.00000 0.00003 0.00003 -0.26696 D75 -0.28152 0.00000 0.00000 0.00003 0.00003 -0.28149 D76 2.85905 0.00000 0.00000 0.00003 0.00003 2.85908 D77 3.13090 -0.00000 0.00000 0.00000 0.00000 3.13090 D78 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D79 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D83 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D84 3.13951 0.00000 0.00000 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-0.00000 0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.048370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695878 2 9 0 -1.993768 10.815516 2.800097 3 9 0 2.388003 9.358648 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204811 5.090108 6 7 0 2.123545 10.932240 5.938790 7 7 0 2.689378 12.625403 4.551738 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765744 4.211903 11.969813 10 6 0 3.042736 11.808909 5.576653 11 6 0 1.465903 12.211272 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476256 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769283 19 6 0 2.980460 4.691934 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115466 6.359773 10.059214 22 6 0 0.815417 5.786049 10.908555 23 6 0 2.015123 5.281617 10.386993 24 6 0 2.268613 5.359705 9.011275 25 6 0 1.327926 5.932797 8.170690 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300798 9.718919 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000737 11.864032 6.076385 33 1 0 0.809916 12.608170 3.509856 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211440 8.977891 4.142845 36 1 0 -2.733970 7.070128 8.957614 37 1 0 -1.029359 6.766323 10.479660 38 1 0 0.623657 5.733434 11.974786 39 1 0 3.196934 4.969057 8.608393 40 1 0 1.518727 5.986894 7.104748 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941760 11.084260 4.839890 45 1 0 -0.250781 10.109814 6.149149 46 1 0 -0.486057 6.498852 3.638391 47 1 0 -2.261373 6.517983 3.635956 48 1 0 -1.366075 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844826 0.000000 6 N 5.932560 5.178541 6.183399 3.081119 1.348558 7 N 7.627053 5.317498 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375934 9 N 9.342717 12.683193 13.134191 9.003076 10.162462 10 C 7.212741 5.836306 6.158336 4.061085 2.081102 11 C 6.590344 4.010529 5.247918 3.810310 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713001 6.334364 9.519323 4.972457 5.920383 18 C 2.540604 6.347049 8.769556 4.067628 5.338469 19 C 8.183046 11.567435 12.235309 7.969156 9.163717 20 C 3.979620 7.630072 9.466303 4.743876 6.049294 21 C 4.695143 8.722181 10.823926 6.068080 7.047842 22 C 6.069150 9.946565 11.619027 6.954024 7.956445 23 C 6.759137 10.210594 11.197449 6.756148 7.997348 24 C 6.292587 9.301209 9.891618 5.598226 7.132987 25 C 4.977819 7.982347 8.955250 4.460291 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911407 6.799197 4.784351 3.123217 33 H 6.770913 3.402648 5.061327 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225410 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844088 37 H 4.418988 8.735087 11.356071 6.572399 7.302815 38 H 6.765738 10.809875 12.668636 7.976322 8.807544 39 H 7.118186 9.739649 9.728011 5.785077 7.457319 40 H 4.922088 7.360926 7.943735 3.609370 5.608136 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494620 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462097 4.386235 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369579 10.035224 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357259 6.777160 16 C 4.712078 6.427649 1.304425 8.888074 5.983162 17 C 6.031015 8.037043 2.305437 7.755987 7.346730 18 C 5.243602 7.367133 1.377548 6.858367 6.549692 19 C 8.245452 10.393315 6.482126 1.162500 9.107792 20 C 5.632266 7.869115 2.461145 5.389699 6.856537 21 C 6.549697 8.800997 3.730702 4.829858 7.730503 22 C 7.272761 9.523529 4.875031 3.508366 8.346554 23 C 7.192204 9.404042 5.085669 2.591194 8.173181 24 C 6.365089 8.535507 4.248330 3.508818 7.347661 25 C 5.532524 7.729252 2.867770 4.830918 6.648180 26 C 4.016760 4.363155 4.421263 11.334530 4.646426 27 C 4.388663 4.473572 5.177136 11.499836 4.768887 28 C 5.472384 5.046933 6.526385 12.812884 5.613629 29 C 6.164078 5.500202 7.201683 13.904158 6.285842 30 C 5.905937 5.406411 6.683359 13.777531 6.192896 31 C 4.901068 4.857242 5.358595 12.559020 5.422564 32 H 2.100242 2.150325 6.358957 9.661407 1.081913 33 H 3.230183 2.148998 6.156225 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122871 3.320553 10.940878 6.138146 36 H 6.901063 8.926675 3.349461 7.712916 8.201053 37 H 6.922079 9.126778 4.072062 5.633705 8.127061 38 H 8.106202 10.337702 5.833590 3.491102 9.148740 39 H 6.621064 8.679498 4.888202 3.492274 7.483234 40 H 5.116807 7.208196 2.520874 5.645222 6.209149 41 H 4.180580 4.546511 4.919689 10.691039 4.575845 42 H 7.111250 6.225434 8.275001 14.905526 7.110295 43 H 6.702892 6.075382 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079740 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635317 6.960763 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479209 17 C 7.207147 4.782710 4.811489 3.912241 4.669196 18 C 6.670128 4.379780 4.263668 3.667413 4.342863 19 C 10.375935 8.958924 8.918263 8.913417 9.256382 20 C 7.387263 5.359608 5.275727 4.929671 5.473853 21 C 8.380401 6.405433 6.522591 6.142145 6.763098 22 C 9.260063 7.483851 7.588124 7.339696 7.878682 23 C 9.258148 7.670875 7.619602 7.537171 7.927589 24 C 8.369457 6.824724 6.587474 6.593314 6.867899 25 C 7.391689 5.626489 5.332370 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562009 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399748 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740506 5.870769 4.948528 5.668801 37 H 8.625963 6.561995 6.816687 6.309092 7.040206 38 H 10.099638 8.346839 8.550965 8.270925 8.856912 39 H 8.616805 7.279879 6.927651 7.069040 7.210617 40 H 6.838816 5.136505 4.613799 4.607239 4.787300 41 H 4.020808 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280309 6.755403 27 C 4.868146 7.229714 6.544272 10.511040 7.359235 28 C 6.122481 8.522539 7.896952 11.845204 8.738799 29 C 6.573675 8.983947 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718919 9.087941 31 C 4.528002 6.853193 6.606903 11.479461 7.760305 32 H 6.769542 7.948972 7.063358 8.907659 7.160205 33 H 5.721093 7.615808 7.214212 11.288829 8.079673 34 H 2.422265 4.169646 3.154448 7.092792 3.767672 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080639 2.215284 6.603785 2.939300 37 H 4.825908 2.737476 2.728303 4.581502 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590964 2.151840 41 H 4.884850 7.125360 6.264162 9.745237 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614416 9.866040 44 H 3.376298 5.132750 5.001088 9.872143 6.121533 45 H 2.554506 3.921228 3.532264 8.118605 4.475734 46 H 2.763839 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029672 9.069755 9.021350 7.911975 6.702067 27 C 8.692679 9.599134 9.350890 8.127886 7.044125 28 C 10.075433 10.982007 10.709320 9.464465 8.405331 29 C 10.838702 11.844927 11.698456 10.508235 9.367744 30 C 10.322956 11.429228 11.445690 10.350140 9.120502 31 C 8.969674 10.099879 10.177890 9.134793 7.873260 32 H 7.943735 8.392735 8.114936 7.343031 6.834441 33 H 9.099060 10.063901 10.120569 9.215945 8.157961 34 H 5.100233 5.994695 5.839509 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243326 9.035125 8.655640 7.380568 6.398137 42 H 11.915971 12.911136 12.735730 11.524922 10.406444 43 H 11.054728 12.213202 12.312600 11.262879 10.000598 44 H 7.088363 8.245448 8.554775 7.776727 6.540893 45 H 5.419384 6.517949 6.812130 6.091194 4.901675 46 H 6.433013 7.420054 7.299396 6.144408 4.914538 47 H 6.774083 7.930515 8.086626 7.124355 5.812858 48 H 7.825883 8.928167 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615571 5.598573 6.415524 7.178347 7.192349 33 H 3.149596 3.674745 4.083368 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024598 9.210831 37 H 8.335303 9.139569 10.509388 11.159064 10.518857 38 H 10.049185 10.624145 12.009241 12.842795 12.380988 39 H 8.133337 8.164111 9.446244 10.582456 10.566442 40 H 5.880826 6.106254 7.444974 8.456426 8.301198 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986983 4.051899 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956012 5.401826 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460266 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829669 7.117551 4.765311 3.473882 0.000000 36 H 7.851140 8.754386 8.538566 5.212290 5.205248 37 H 9.142116 8.406981 9.278377 5.630296 6.814953 38 H 11.035555 9.153144 10.906500 7.019337 8.938881 39 H 9.428644 7.389035 9.489414 5.009772 8.078514 40 H 7.113405 6.462094 7.567494 2.739416 5.624330 41 H 3.368912 5.261414 4.239397 3.170842 4.520486 42 H 3.389608 7.957999 4.839484 6.929729 6.060678 43 H 2.135774 7.981625 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555352 3.025011 46 H 4.245928 7.406774 6.246587 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305346 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202378 8.801065 10.081904 7.314866 5.415129 42 H 11.087598 12.242185 13.914314 11.557604 9.474960 43 H 9.723906 11.167460 13.133747 11.531379 9.223005 44 H 6.023365 7.103469 9.054757 8.290121 6.096452 45 H 4.826323 5.526160 7.338623 6.660480 4.587243 46 H 5.802896 6.868019 8.444692 6.372253 4.036941 47 H 5.371058 6.958148 8.858612 7.544363 5.157881 48 H 6.700404 8.105631 9.917237 8.081468 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903236 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508806574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000019 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3116 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000099 0.000000699 0.000000220 2 9 0.000000327 0.000001107 0.000000640 3 9 -0.000000365 0.000000438 -0.000000095 4 8 -0.000000146 -0.000000018 -0.000000130 5 7 0.000000736 -0.000000097 0.000000366 6 7 0.000000635 -0.000000538 0.000000097 7 7 0.000001089 -0.000000372 0.000000486 8 7 -0.000000388 0.000000181 -0.000000283 9 7 -0.000000443 -0.000002092 -0.000001154 10 6 0.000000922 -0.000000827 0.000000372 11 6 0.000000802 -0.000000225 0.000000594 12 6 0.000000440 0.000000195 0.000000488 13 6 -0.000000044 0.000000424 0.000000079 14 6 -0.000000235 0.000000705 0.000000179 15 6 -0.000000540 0.000000783 -0.000000060 16 6 0.000000217 0.000000305 0.000000129 17 6 -0.000000128 0.000000212 0.000000148 18 6 -0.000000160 -0.000000078 -0.000000234 19 6 -0.000000558 -0.000001680 -0.000001132 20 6 -0.000000194 -0.000000569 -0.000000249 21 6 -0.000000089 -0.000000670 -0.000000262 22 6 0.000000073 -0.000001198 -0.000000591 23 6 -0.000000318 -0.000001344 -0.000000737 24 6 -0.000000468 -0.000001202 -0.000000613 25 6 -0.000000311 -0.000000837 -0.000000603 26 6 -0.000000010 0.000000551 0.000000304 27 6 -0.000000218 0.000000413 0.000000082 28 6 -0.000000167 0.000000542 0.000000184 29 6 -0.000000126 0.000001003 0.000000337 30 6 0.000000115 0.000001145 0.000000510 31 6 0.000000209 0.000000905 0.000000564 32 1 0.000000996 -0.000001072 0.000000198 33 1 0.000000863 0.000000219 0.000000645 34 1 -0.000000117 -0.000000178 -0.000000159 35 1 -0.000000054 0.000000861 0.000000370 36 1 0.000000027 0.000000197 0.000000114 37 1 0.000000078 -0.000000482 -0.000000172 38 1 -0.000000028 -0.000001215 -0.000000549 39 1 -0.000000655 -0.000001353 -0.000000966 40 1 -0.000000544 -0.000000609 -0.000000618 41 1 -0.000000271 0.000000100 -0.000000176 42 1 -0.000000092 0.000001124 0.000000389 43 1 0.000000233 0.000001429 0.000000745 44 1 0.000000667 0.000000472 0.000000569 45 1 0.000000524 0.000000032 0.000000330 46 1 -0.000000787 0.000000549 -0.000000284 47 1 -0.000000759 0.000001038 -0.000000069 48 1 -0.000000637 0.000001027 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000053 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= -1.23D-11 DEPred=-1.05D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.28636168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00001 0.00001 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 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0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.805216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695878 2 9 0 -1.993772 10.815507 2.800089 3 9 0 2.388018 9.358660 -0.035168 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111579 11.204816 5.090111 6 7 0 2.123531 10.932249 5.938797 7 7 0 2.689361 12.625418 4.551751 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765742 4.211887 11.969804 10 6 0 3.042719 11.808924 5.576667 11 6 0 1.465890 12.211281 4.272137 12 6 0 -0.110289 10.434041 5.116552 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691921 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115440 6.359820 10.059219 22 6 0 0.815443 5.786091 10.908558 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268590 5.359651 9.011262 25 6 0 1.327904 5.932747 8.170679 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300808 9.718926 0.666421 29 6 0 0.337352 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000717 11.864052 6.076404 33 1 0 0.809904 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211443 8.977880 4.142839 36 1 0 -2.733963 7.070134 8.957618 37 1 0 -1.029312 6.766412 10.479670 38 1 0 0.623701 5.733513 11.974794 39 1 0 3.196891 4.968964 8.608374 40 1 0 1.518686 5.986810 7.104732 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461082 10.822338 -0.974527 43 1 0 -1.567674 11.481681 0.370861 44 1 0 -0.941770 11.084259 4.839885 45 1 0 -0.250793 10.109815 6.149148 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261362 6.517975 3.635949 48 1 0 -1.366061 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878011 5.595183 2.844825 0.000000 6 N 5.932548 5.178542 6.183396 3.081118 1.348558 7 N 7.627042 5.317502 5.639357 4.497263 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375936 9 N 9.342715 12.683196 13.134183 9.003075 10.162470 10 C 7.212728 5.836309 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769552 4.067624 5.338465 19 C 8.183045 11.567438 12.235301 7.969154 9.163725 20 C 3.979620 7.630073 9.466298 4.743873 6.049293 21 C 4.695146 8.722170 10.823908 6.068062 7.047807 22 C 6.069151 9.946556 11.619009 6.954009 7.956418 23 C 6.759136 10.210596 11.197442 6.756146 7.997353 24 C 6.292585 9.301224 9.891624 5.598241 7.133025 25 C 4.977816 7.982363 8.955258 4.460309 6.109943 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684737 3.674167 32 H 8.000481 6.911410 6.799198 4.784353 3.123217 33 H 6.770904 3.402651 5.061326 4.301730 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110844 36 H 2.447640 7.245057 10.599161 6.036189 6.844076 37 H 4.418992 8.735062 11.356042 6.572368 7.302751 38 H 6.765741 10.809859 12.668610 7.976299 8.807499 39 H 7.118183 9.739673 9.728028 5.785104 7.457382 40 H 4.922082 7.360953 7.943757 3.609412 5.608210 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364789 2.554701 4.507724 5.765581 5.433817 44 H 4.146269 2.310780 6.150717 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471181 2.622918 5.177454 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432129 0.000000 9 N 9.177863 11.268256 7.627240 0.000000 10 C 1.320834 1.357194 5.737815 9.955397 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777161 16 C 4.712075 6.427648 1.304424 8.888072 5.983159 17 C 6.031002 8.037031 2.305437 7.755985 7.346717 18 C 5.243595 7.367128 1.377548 6.858366 6.549685 19 C 8.245460 10.393323 6.482125 1.162500 9.107800 20 C 5.632263 7.869113 2.461145 5.389697 6.856533 21 C 6.549655 8.800955 3.730698 4.829857 7.730457 22 C 7.272727 9.523494 4.875028 3.508365 8.346516 23 C 7.192210 9.404047 5.085668 2.591193 8.173186 24 C 6.365134 8.535552 4.248332 3.508817 7.347710 25 C 5.532571 7.729298 2.867774 4.830918 6.648229 26 C 4.016760 4.363159 4.421262 11.334529 4.646428 27 C 4.388661 4.473575 5.177134 11.499831 4.768888 28 C 5.472382 5.046936 6.526383 12.812878 5.613631 29 C 6.164077 5.500206 7.201682 13.904155 6.285844 30 C 5.905937 5.406416 6.683359 13.777530 6.192898 31 C 4.901069 4.857246 5.358595 12.559021 5.422567 32 H 2.100243 2.150325 6.358958 9.661419 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255720 5.040980 1.904534 8.155326 4.397424 35 H 5.083012 6.122876 3.320553 10.940878 6.138149 36 H 6.901047 8.926660 3.349461 7.712912 8.201037 37 H 6.922004 9.126702 4.072054 5.633705 8.126979 38 H 8.106146 10.337643 5.833585 3.491101 9.148677 39 H 6.621142 8.679577 4.888207 3.492273 7.483319 40 H 5.116894 7.208280 2.520881 5.645223 6.209240 41 H 4.180577 4.546514 4.919687 10.691033 4.575845 42 H 7.111249 6.225438 8.275000 14.905521 7.110298 43 H 6.702893 6.075386 7.445078 14.691178 6.961553 44 H 3.259875 3.955161 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960768 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379778 4.263666 3.667412 4.342863 19 C 10.375943 8.958931 8.918264 8.913415 9.256374 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380365 6.405408 6.522575 6.142140 6.763102 22 C 9.260034 7.483832 7.588110 7.339692 7.878683 23 C 9.258153 7.670880 7.619602 7.537169 7.927582 24 C 8.369496 6.824754 6.587489 6.593316 6.867886 25 C 7.391729 5.626521 5.332388 5.231776 5.558143 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121834 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659676 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898405 2.735574 2.167469 1.093475 2.153836 36 H 8.125508 5.740498 5.870765 4.948529 5.668807 37 H 8.625897 6.561946 6.816657 6.309082 7.040214 38 H 10.099589 8.346807 8.550944 8.270919 8.856916 39 H 8.616872 7.279926 6.927678 7.069045 7.210599 40 H 6.838890 5.136563 4.613834 4.607245 4.787277 41 H 4.020808 3.824280 2.724741 3.859923 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809741 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798504 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280307 6.755401 27 C 4.868145 7.229712 6.544269 10.511035 7.359231 28 C 6.122481 8.522538 7.896949 11.845198 8.738795 29 C 6.573675 8.983946 8.545367 12.896815 9.538311 30 C 5.869250 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948958 7.063351 8.907668 7.160201 33 H 5.721094 7.615801 7.214209 11.288836 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699580 36 H 3.489474 1.080639 2.215283 6.603781 2.939298 37 H 4.825902 2.737486 2.728302 4.581502 2.162680 38 H 6.862874 5.066014 4.646190 2.674067 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033661 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745231 6.892265 42 H 7.638013 10.050832 9.621921 13.914188 10.608676 43 H 6.515192 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132745 5.001089 9.872152 6.121536 45 H 2.554505 3.921218 3.532262 8.118615 4.475736 46 H 2.763838 4.791493 4.182291 8.565359 5.077939 47 H 2.689289 4.480354 4.393035 9.430384 5.579093 48 H 3.434350 5.703665 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029655 9.069741 9.021349 7.911987 6.702081 27 C 8.692661 9.599118 9.350885 8.127896 7.044137 28 C 10.075415 10.981991 10.709314 9.464473 8.405341 29 C 10.838686 11.844913 11.698452 10.508244 9.367755 30 C 10.322942 11.429216 11.445689 10.350151 9.120514 31 C 8.969660 10.099866 10.177890 9.134806 7.873274 32 H 7.943685 8.392692 8.114941 7.343085 6.834493 33 H 9.099028 10.063875 10.120573 9.215981 8.157997 34 H 5.100216 5.994681 5.839507 4.721682 3.527342 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272166 5.287170 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035107 8.655634 7.380577 6.398148 42 H 11.915956 12.911121 12.735726 11.524931 10.406454 43 H 11.054715 12.213191 12.312599 11.262891 10.000610 44 H 7.088342 8.245433 8.554782 7.776756 6.540924 45 H 5.419358 6.517931 6.812138 6.091227 4.901711 46 H 6.433015 7.420054 7.299386 6.144389 4.914520 47 H 6.774097 7.930525 8.086621 7.124337 5.812839 48 H 7.825884 8.928165 8.927558 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674745 4.083368 4.072522 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294783 8.305979 9.593717 10.024598 9.210832 37 H 8.335274 9.139540 10.509359 11.159037 10.518831 38 H 10.049163 10.624121 12.009217 12.842773 12.380968 39 H 8.133360 8.164132 9.446263 10.582475 10.566464 40 H 5.880855 6.106281 7.444998 8.456450 8.301223 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662817 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754367 8.538557 5.212286 5.205248 37 H 9.142089 8.406894 9.278317 5.630268 6.814943 38 H 11.035536 9.153073 10.906455 7.019317 8.938875 39 H 9.428666 7.389131 9.489474 5.009797 8.078520 40 H 7.113431 6.462191 7.567560 2.739457 5.624337 41 H 3.368912 5.261415 4.239397 3.170840 4.520489 42 H 3.389608 7.958003 4.839486 6.929728 6.060681 43 H 2.135774 7.981629 4.095752 6.552526 4.572885 44 H 2.806999 5.154147 2.675752 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245931 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301740 4.959169 4.305651 0.000000 40 H 4.763591 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801036 10.081878 7.314887 5.415158 42 H 11.087599 12.242158 13.914292 11.557623 9.474982 43 H 9.723907 11.167435 13.133729 11.531400 9.223028 44 H 6.023361 7.103424 9.054729 8.290167 6.096504 45 H 4.826312 5.526106 7.338591 6.660531 4.587305 46 H 5.802900 6.868027 8.444695 6.372228 4.036910 47 H 5.371070 6.958174 8.858630 7.544335 5.157844 48 H 6.700410 8.105636 9.917239 8.081450 5.697072 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392859 6.056014 4.762065 4.404353 47 H 4.891468 6.869915 5.981671 4.903238 4.822849 48 H 3.550729 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508648896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000025 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1288 861. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000121 0.000000630 0.000000344 2 9 0.000000363 0.000001092 0.000000692 3 9 -0.000000410 0.000000425 -0.000000057 4 8 -0.000000132 -0.000000042 -0.000000049 5 7 0.000000626 -0.000000221 0.000000447 6 7 0.000000783 -0.000000608 0.000000396 7 7 0.000000906 -0.000000613 0.000000466 8 7 0.000000051 -0.000000127 0.000000054 9 7 -0.000000420 -0.000002123 -0.000001139 10 6 0.000000874 -0.000000657 0.000000178 11 6 0.000000965 0.000000085 0.000000465 12 6 0.000000542 0.000000175 0.000000281 13 6 0.000000149 0.000000183 0.000000300 14 6 -0.000000083 0.000000605 0.000000133 15 6 -0.000000692 0.000000865 -0.000000064 16 6 -0.000000567 0.000000570 0.000000029 17 6 0.000000019 0.000000231 -0.000000052 18 6 -0.000000164 -0.000000099 -0.000000001 19 6 -0.000000320 -0.000001777 -0.000000913 20 6 -0.000000207 -0.000000470 -0.000000455 21 6 -0.000000078 -0.000000734 -0.000000421 22 6 -0.000000332 -0.000001020 -0.000000512 23 6 -0.000000256 -0.000001391 -0.000000751 24 6 -0.000000464 -0.000001128 -0.000000919 25 6 -0.000000494 -0.000000665 -0.000000565 26 6 0.000000004 0.000000581 0.000000136 27 6 -0.000000107 0.000000360 -0.000000014 28 6 -0.000000248 0.000000665 0.000000011 29 6 0.000000001 0.000000939 0.000000379 30 6 0.000000123 0.000001126 0.000000604 31 6 -0.000000004 0.000001006 0.000000385 32 1 0.000000951 -0.000001142 0.000000191 33 1 0.000000917 0.000000224 0.000000722 34 1 -0.000000210 -0.000000059 -0.000000185 35 1 0.000000016 0.000001010 0.000000356 36 1 -0.000000033 0.000000215 0.000000034 37 1 0.000000103 -0.000000578 -0.000000155 38 1 -0.000000036 -0.000001267 -0.000000512 39 1 -0.000000581 -0.000001341 -0.000000960 40 1 -0.000000468 -0.000000641 -0.000000553 41 1 -0.000000335 0.000000116 -0.000000120 42 1 -0.000000093 0.000001120 0.000000405 43 1 0.000000238 0.000001429 0.000000743 44 1 0.000000563 0.000000446 0.000000636 45 1 0.000000487 0.000000042 0.000000366 46 1 -0.000000701 0.000000549 -0.000000256 47 1 -0.000000730 0.000001024 -0.000000075 48 1 -0.000000635 0.000000991 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000619 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 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= -5.46D-11 DEPred=-1.81D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.32259306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.653458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358653 -0.035176 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090109 6 7 0 2.123542 10.932241 5.938792 7 7 0 2.689373 12.625406 4.551742 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211901 11.969812 10 6 0 3.042732 11.808912 5.576657 11 6 0 1.465900 12.211274 4.272132 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691932 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268606 5.359690 9.011271 25 6 0 1.327919 5.932782 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796920 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864036 6.076390 33 1 0 0.809912 12.608172 3.509858 34 1 0 0.896689 7.978653 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029346 6.766349 10.479663 38 1 0 0.623670 5.733458 11.974789 39 1 0 3.196921 4.969031 8.608388 40 1 0 1.518715 5.986869 7.104744 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941763 11.084259 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638391 47 1 0 -2.261370 6.517980 3.635954 48 1 0 -1.366072 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178541 6.183398 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497261 2.190282 8 N 2.553689 5.261005 7.401289 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162463 10 C 7.212738 5.836307 6.158335 4.061085 2.081102 11 C 6.590342 4.010530 5.247917 3.810311 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805991 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235308 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722177 10.823921 6.068075 7.047831 22 C 6.069150 9.946561 11.619022 6.954020 7.956436 23 C 6.759137 10.210594 11.197448 6.756147 7.997348 24 C 6.292587 9.301213 9.891621 5.598231 7.132997 25 C 4.977818 7.982351 8.955253 4.460296 6.109914 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000491 6.911407 6.799196 4.784351 3.123217 33 H 6.770910 3.402649 5.061326 4.301730 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844085 37 H 4.418989 8.735079 11.356063 6.572390 7.302796 38 H 6.765739 10.809869 12.668629 7.976315 8.807530 39 H 7.118185 9.739656 9.728017 5.785084 7.457336 40 H 4.922086 7.360934 7.943742 3.609383 5.608157 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765599 2.718808 2.043684 46 H 4.204255 4.648604 5.471178 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432127 0.000000 9 N 9.177854 11.268247 7.627241 0.000000 10 C 1.320834 1.357194 5.737814 9.955388 0.000000 11 C 2.201402 1.321580 5.663893 11.337263 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983161 17 C 6.031012 8.037039 2.305437 7.755986 7.346727 18 C 5.243600 7.367131 1.377548 6.858367 6.549690 19 C 8.245452 10.393315 6.482126 1.162500 9.107793 20 C 5.632264 7.869114 2.461145 5.389698 6.856535 21 C 6.549683 8.800984 3.730701 4.829858 7.730489 22 C 7.272749 9.523517 4.875030 3.508366 8.346542 23 C 7.192204 9.404042 5.085669 2.591194 8.173181 24 C 6.365100 8.535518 4.248331 3.508818 7.347674 25 C 5.532537 7.729264 2.867771 4.830918 6.648193 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472383 5.046933 6.526385 12.812883 5.613629 29 C 6.164077 5.500203 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901068 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661408 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040976 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901058 8.926671 3.349461 7.712915 8.201049 37 H 6.922056 9.126755 4.072060 5.633705 8.127036 38 H 8.106184 10.337683 5.833588 3.491102 9.148721 39 H 6.621085 8.679520 4.888204 3.492273 7.483257 40 H 5.116831 7.208219 2.520876 5.645223 6.209175 41 H 4.180578 4.546511 4.919689 10.691038 4.575844 42 H 7.111249 6.225434 8.275001 14.905524 7.110295 43 H 6.702893 6.075383 7.445077 14.691178 6.961550 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629149 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375936 8.958925 8.918263 8.913416 9.256380 20 C 7.387262 5.359608 5.275726 4.929671 5.473853 21 C 8.380389 6.405425 6.522586 6.142143 6.763099 22 C 9.260053 7.483844 7.588119 7.339695 7.878682 23 C 9.258148 7.670876 7.619602 7.537170 7.927588 24 C 8.369467 6.824732 6.587478 6.593315 6.867896 25 C 7.391700 5.626497 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687463 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099622 8.346829 8.550958 8.270923 8.856913 39 H 8.616823 7.279892 6.927659 7.069042 7.210613 40 H 6.838837 5.136522 4.613809 4.607241 4.787294 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122482 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896818 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948968 7.063356 8.907659 7.160203 33 H 5.721093 7.615806 7.214210 11.288829 8.079672 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376298 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480346 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069751 9.021350 7.911978 6.702071 27 C 8.692674 9.599130 9.350889 8.127890 7.044129 28 C 10.075428 10.982003 10.709319 9.464468 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322951 11.429224 11.445690 10.350143 9.120506 31 C 8.969670 10.099875 10.177890 9.134797 7.873264 32 H 7.943719 8.392721 8.114936 7.343045 6.834455 33 H 9.099050 10.063893 10.120569 9.215955 8.157970 34 H 5.100228 5.994691 5.839509 4.721673 3.527330 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243321 9.035120 8.655639 7.380571 6.398141 42 H 11.915967 12.911132 12.735729 11.524925 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245442 8.554776 7.776734 6.540901 45 H 5.419375 6.517943 6.812131 6.091202 4.901684 46 H 6.433014 7.420055 7.299394 6.144403 4.914534 47 H 6.774087 7.930518 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927565 7.816004 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598572 6.415524 7.178346 7.192350 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518849 38 H 10.049179 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880835 6.106263 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975163 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754381 8.538563 5.212289 5.205248 37 H 9.142108 8.406955 9.278358 5.630288 6.814950 38 H 11.035549 9.153122 10.906485 7.019331 8.938879 39 H 9.428650 7.389061 9.489431 5.009779 8.078516 40 H 7.113413 6.462121 7.567513 2.739428 5.624332 41 H 3.368912 5.261413 4.239397 3.170842 4.520487 42 H 3.389608 7.957999 4.839485 6.929729 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555353 3.025011 46 H 4.245929 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081897 7.314873 5.415138 42 H 11.087599 12.242177 13.914307 11.557610 9.474967 43 H 9.723906 11.167452 13.133741 11.531386 9.223012 44 H 6.023364 7.103455 9.054747 8.290134 6.096467 45 H 4.826320 5.526143 7.338612 6.660494 4.587260 46 H 5.802898 6.868022 8.444693 6.372247 4.036933 47 H 5.371061 6.958155 8.858617 7.544355 5.157870 48 H 6.700405 8.105632 9.917238 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903236 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509106172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000017 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000061 0.000000711 0.000000182 2 9 0.000000300 0.000001123 0.000000652 3 9 -0.000000338 0.000000429 -0.000000118 4 8 -0.000000162 -0.000000011 -0.000000129 5 7 0.000000765 -0.000000036 0.000000361 6 7 0.000000589 -0.000000523 0.000000066 7 7 0.000001109 -0.000000318 0.000000430 8 7 -0.000000383 0.000000177 -0.000000254 9 7 -0.000000489 -0.000002070 -0.000001194 10 6 0.000000958 -0.000000872 0.000000434 11 6 0.000000692 -0.000000314 0.000000608 12 6 0.000000461 0.000000210 0.000000463 13 6 -0.000000068 0.000000481 -0.000000000 14 6 -0.000000228 0.000000678 0.000000194 15 6 -0.000000555 0.000000798 -0.000000067 16 6 0.000000108 0.000000327 0.000000119 17 6 -0.000000115 0.000000221 0.000000132 18 6 -0.000000062 -0.000000111 -0.000000229 19 6 -0.000000312 -0.000001818 -0.000000915 20 6 -0.000000216 -0.000000543 -0.000000322 21 6 -0.000000052 -0.000000700 -0.000000246 22 6 -0.000000039 -0.000001143 -0.000000546 23 6 -0.000000466 -0.000001261 -0.000000845 24 6 -0.000000464 -0.000001185 -0.000000743 25 6 -0.000000324 -0.000000821 -0.000000583 26 6 0.000000029 0.000000542 0.000000239 27 6 -0.000000338 0.000000453 0.000000157 28 6 -0.000000193 0.000000544 0.000000209 29 6 -0.000000094 0.000000993 0.000000309 30 6 0.000000068 0.000001160 0.000000549 31 6 0.000000350 0.000000807 0.000000594 32 1 0.000001006 -0.000001069 0.000000199 33 1 0.000000900 0.000000223 0.000000675 34 1 -0.000000108 -0.000000190 -0.000000138 35 1 -0.000000026 0.000000854 0.000000382 36 1 -0.000000015 0.000000189 0.000000150 37 1 0.000000059 -0.000000495 -0.000000163 38 1 -0.000000020 -0.000001233 -0.000000553 39 1 -0.000000632 -0.000001351 -0.000000955 40 1 -0.000000527 -0.000000609 -0.000000611 41 1 -0.000000274 0.000000103 -0.000000187 42 1 -0.000000093 0.000001129 0.000000380 43 1 0.000000226 0.000001439 0.000000729 44 1 0.000000695 0.000000450 0.000000608 45 1 0.000000520 0.000000042 0.000000321 46 1 -0.000000793 0.000000550 -0.000000288 47 1 -0.000000751 0.000001031 -0.000000076 48 1 -0.000000638 0.000001009 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000619 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 0.000000046 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 6.82D-12 DEPred=-9.65D-12 R=-7.07D-01 Trust test=-7.07D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.81619270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 -0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 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0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.909850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976952 6.695877 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358660 -0.035169 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111580 11.204815 5.090112 6 7 0 2.123532 10.932248 5.938797 7 7 0 2.689362 12.625416 4.551751 8 7 0 -0.489882 7.380821 6.490541 9 7 0 3.765742 4.211889 11.969806 10 6 0 3.042720 11.808922 5.576666 11 6 0 1.465891 12.211280 4.272137 12 6 0 -0.110288 10.434040 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353012 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894438 5.808788 17 6 0 -2.183980 7.277414 8.050791 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691922 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359817 10.059218 22 6 0 0.815441 5.786089 10.908557 23 6 0 2.015122 5.281610 10.386987 24 6 0 2.268591 5.359655 9.011263 25 6 0 1.327906 5.932750 8.170679 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288726 1.978981 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864050 6.076403 33 1 0 0.809905 12.608175 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977881 4.142839 36 1 0 -2.733963 7.070134 8.957617 37 1 0 -1.029315 6.766406 10.479669 38 1 0 0.623698 5.733509 11.974794 39 1 0 3.196894 4.968970 8.608376 40 1 0 1.518689 5.986815 7.104733 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822339 -0.974527 43 1 0 -1.567675 11.481682 0.370862 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250792 10.109814 6.149148 46 1 0 -0.486047 6.498848 3.638392 47 1 0 -2.261363 6.517975 3.635949 48 1 0 -1.366062 7.427754 2.408079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878011 5.595184 2.844825 0.000000 6 N 5.932548 5.178542 6.183397 3.081119 1.348557 7 N 7.627043 5.317502 5.639357 4.497262 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375935 9 N 9.342716 12.683196 13.134184 9.003075 10.162469 10 C 7.212729 5.836309 6.158337 4.061087 2.081102 11 C 6.590335 4.010532 5.247917 3.810311 1.344467 12 C 4.083888 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067624 5.338464 19 C 8.183045 11.567438 12.235302 7.969155 9.163723 20 C 3.979620 7.630073 9.466298 4.743873 6.049292 21 C 4.695145 8.722169 10.823909 6.068063 7.047809 22 C 6.069151 9.946555 11.619010 6.954010 7.956419 23 C 6.759136 10.210596 11.197443 6.756146 7.997352 24 C 6.292585 9.301222 9.891624 5.598240 7.133022 25 C 4.977816 7.982361 8.955257 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684737 3.674167 32 H 8.000481 6.911409 6.799199 4.784353 3.123217 33 H 6.770905 3.402651 5.061326 4.301730 2.134859 34 H 4.095727 4.775149 5.736864 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735063 11.356044 6.572370 7.302755 38 H 6.765741 10.809859 12.668612 7.976301 8.807501 39 H 7.118183 9.739671 9.728028 5.785103 7.457378 40 H 4.922082 7.360951 7.943756 3.609409 5.608204 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111406 43 H 7.364788 2.554701 4.507724 5.765581 5.433818 44 H 4.146269 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443758 6.432128 0.000000 9 N 9.177861 11.268254 7.627241 0.000000 10 C 1.320834 1.357194 5.737815 9.955395 0.000000 11 C 2.201402 1.321580 5.663894 11.337269 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409502 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169077 10.357251 6.777161 16 C 4.712075 6.427648 1.304424 8.888073 5.983159 17 C 6.031003 8.037031 2.305437 7.755985 7.346717 18 C 5.243595 7.367128 1.377548 6.858367 6.549685 19 C 8.245459 10.393321 6.482126 1.162500 9.107799 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549656 8.800957 3.730698 4.829857 7.730459 22 C 7.272728 9.523495 4.875029 3.508366 8.346517 23 C 7.192208 9.404045 5.085669 2.591194 8.173185 24 C 6.365130 8.535548 4.248332 3.508817 7.347706 25 C 5.532567 7.729294 2.867774 4.830918 6.648224 26 C 4.016760 4.363159 4.421262 11.334529 4.646428 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472383 5.046936 6.526383 12.812879 5.613631 29 C 6.164078 5.500206 7.201682 13.904155 6.285844 30 C 5.905938 5.406416 6.683359 13.777530 6.192899 31 C 4.901069 4.857246 5.358594 12.559021 5.422567 32 H 2.100243 2.150325 6.358957 9.661416 1.081913 33 H 3.230183 2.148998 6.156227 12.280280 3.145784 34 H 3.255720 5.040979 1.904534 8.155326 4.397424 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201037 37 H 6.922008 9.126706 4.072055 5.633706 8.126984 38 H 8.106149 10.337645 5.833586 3.491101 9.148680 39 H 6.621136 8.679571 4.888207 3.492273 7.483313 40 H 5.116888 7.208274 2.520881 5.645223 6.209234 41 H 4.180578 4.546514 4.919687 10.691034 4.575846 42 H 7.111250 6.225438 8.275000 14.905522 7.110298 43 H 6.702894 6.075386 7.445077 14.691178 6.961553 44 H 3.259875 3.955162 4.079745 10.964756 4.116326 45 H 2.521519 4.186220 2.760637 9.208589 3.749923 46 H 5.635317 6.960767 2.985406 9.629141 6.663782 47 H 6.634472 7.915125 3.468623 10.540265 7.739108 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670123 4.379777 4.263666 3.667412 4.342863 19 C 10.375941 8.958930 8.918264 8.913415 9.256375 20 C 7.387261 5.359608 5.275725 4.929671 5.473851 21 C 8.380366 6.405409 6.522575 6.142140 6.763101 22 C 9.260034 7.483832 7.588111 7.339692 7.878683 23 C 9.258152 7.670879 7.619602 7.537169 7.927583 24 C 8.369493 6.824751 6.587488 6.593316 6.867887 25 C 7.391726 5.626518 5.332387 5.231776 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350736 4.392971 3.848370 4.420310 4.633899 31 C 3.659676 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740498 5.870765 4.948529 5.668807 37 H 8.625900 6.561948 6.816659 6.309083 7.040214 38 H 10.099591 8.346808 8.550945 8.270919 8.856916 39 H 8.616866 7.279923 6.927676 7.069045 7.210600 40 H 6.838885 5.136559 4.613832 4.607245 4.787279 41 H 4.020808 3.824280 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220414 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738795 29 C 6.573675 8.983946 8.545367 12.896815 9.538311 30 C 5.869249 8.214850 7.958866 12.718918 9.087939 31 C 4.528001 6.853191 6.606901 11.479461 7.760304 32 H 6.769540 7.948958 7.063351 8.907666 7.160200 33 H 5.721094 7.615801 7.214209 11.288834 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685930 4.590964 2.151840 41 H 4.884849 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376300 5.132745 5.001088 9.872151 6.121535 45 H 2.554505 3.921218 3.532262 8.118614 4.475735 46 H 2.763839 4.791493 4.182291 8.565361 5.077940 47 H 2.689289 4.480353 4.393034 9.430385 5.579093 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029656 9.069742 9.021349 7.911986 6.702080 27 C 8.692662 9.599119 9.350886 8.127896 7.044136 28 C 10.075416 10.981992 10.709315 9.464473 8.405341 29 C 10.838687 11.844913 11.698453 10.508244 9.367754 30 C 10.322942 11.429216 11.445689 10.350150 9.120514 31 C 8.969660 10.099867 10.177890 9.134805 7.873273 32 H 7.943687 8.392694 8.114939 7.343080 6.834489 33 H 9.099029 10.063876 10.120572 9.215978 8.157994 34 H 5.100217 5.994682 5.839507 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243308 9.035109 8.655635 7.380576 6.398148 42 H 11.915956 12.911122 12.735727 11.524930 10.406453 43 H 11.054715 12.213191 12.312599 11.262890 10.000609 44 H 7.088342 8.245433 8.554781 7.776754 6.540921 45 H 5.419358 6.517931 6.812137 6.091224 4.901708 46 H 6.433015 7.420054 7.299388 6.144391 4.914522 47 H 6.774096 7.930524 8.086621 7.124338 5.812841 48 H 7.825884 8.928166 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615574 5.598575 6.415527 7.178350 7.192353 33 H 3.149598 3.674746 4.083368 4.072522 3.594074 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335276 9.139542 10.509361 11.159039 10.518832 38 H 10.049165 10.624123 12.009218 12.842774 12.380969 39 H 8.133359 8.164131 9.446262 10.582475 10.566462 40 H 5.880853 6.106280 7.444997 8.456449 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991984 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460269 0.000000 33 H 3.094288 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765316 3.473883 0.000000 36 H 7.851139 8.754368 8.538557 5.212287 5.205248 37 H 9.142091 8.406899 9.278320 5.630270 6.814943 38 H 11.035537 9.153076 10.906457 7.019319 8.938875 39 H 9.428665 7.389123 9.489469 5.009795 8.078520 40 H 7.113430 6.462184 7.567555 2.739454 5.624337 41 H 3.368912 5.261416 4.239397 3.170840 4.520488 42 H 3.389608 7.958003 4.839486 6.929728 6.060680 43 H 2.135774 7.981629 4.095752 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869895 2.512084 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801038 10.081880 7.314886 5.415156 42 H 11.087599 12.242160 13.914293 11.557622 9.474981 43 H 9.723906 11.167436 13.133729 11.531399 9.223027 44 H 6.023360 7.103426 9.054729 8.290163 6.096500 45 H 4.826312 5.526109 7.338592 6.660527 4.587301 46 H 5.802900 6.868027 8.444695 6.372231 4.036913 47 H 5.371069 6.958172 8.858628 7.544337 5.157847 48 H 6.700410 8.105636 9.917239 8.081452 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986985 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903238 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508932843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3045 2474. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000080 0.000000633 0.000000345 2 9 0.000000359 0.000001094 0.000000681 3 9 -0.000000420 0.000000428 -0.000000047 4 8 -0.000000112 -0.000000049 -0.000000056 5 7 0.000000655 -0.000000233 0.000000455 6 7 0.000000765 -0.000000603 0.000000346 7 7 0.000000948 -0.000000569 0.000000478 8 7 0.000000006 -0.000000097 0.000000018 9 7 -0.000000409 -0.000002125 -0.000001129 10 6 0.000000856 -0.000000683 0.000000197 11 6 0.000000966 0.000000046 0.000000482 12 6 0.000000519 0.000000178 0.000000317 13 6 0.000000147 0.000000196 0.000000321 14 6 -0.000000122 0.000000610 0.000000136 15 6 -0.000000657 0.000000853 -0.000000060 16 6 -0.000000432 0.000000543 0.000000051 17 6 0.000000013 0.000000216 -0.000000011 18 6 -0.000000215 -0.000000081 -0.000000024 19 6 -0.000000416 -0.000001730 -0.000001001 20 6 -0.000000195 -0.000000499 -0.000000395 21 6 -0.000000090 -0.000000708 -0.000000446 22 6 -0.000000268 -0.000001055 -0.000000525 23 6 -0.000000223 -0.000001403 -0.000000734 24 6 -0.000000452 -0.000001143 -0.000000857 25 6 -0.000000500 -0.000000679 -0.000000557 26 6 -0.000000014 0.000000573 0.000000212 27 6 -0.000000045 0.000000341 -0.000000050 28 6 -0.000000223 0.000000651 0.000000009 29 6 -0.000000032 0.000000949 0.000000386 30 6 0.000000136 0.000001128 0.000000565 31 6 -0.000000056 0.000001058 0.000000379 32 1 0.000000954 -0.000001133 0.000000185 33 1 0.000000893 0.000000232 0.000000688 34 1 -0.000000210 -0.000000059 -0.000000195 35 1 -0.000000012 0.000000996 0.000000350 36 1 -0.000000004 0.000000219 0.000000010 37 1 0.000000112 -0.000000573 -0.000000163 38 1 -0.000000035 -0.000001265 -0.000000507 39 1 -0.000000588 -0.000001338 -0.000000956 40 1 -0.000000477 -0.000000631 -0.000000560 41 1 -0.000000318 0.000000108 -0.000000125 42 1 -0.000000094 0.000001117 0.000000414 43 1 0.000000247 0.000001421 0.000000752 44 1 0.000000562 0.000000457 0.000000611 45 1 0.000000488 0.000000026 0.000000368 46 1 -0.000000710 0.000000548 -0.000000258 47 1 -0.000000739 0.000001030 -0.000000070 48 1 -0.000000636 0.000001003 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000617 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 0.000000042 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= 4.32D-11 DEPred=-7.91D-12 R=-5.46D+00 Trust test=-5.46D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.35301644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10867 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04388 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 0.00000 0.00000 -1.55960 D15 2.57804 0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 -0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.522580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800095 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123540 10.932241 5.938793 7 7 0 2.689373 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042731 11.808912 5.576658 11 6 0 1.465899 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980460 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359790 10.059216 22 6 0 0.815426 5.786065 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359687 9.011271 25 6 0 1.327918 5.932779 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864036 6.076392 33 1 0 0.809912 12.608172 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029343 6.766355 10.479663 38 1 0 0.623672 5.733464 11.974789 39 1 0 3.196919 4.969025 8.608387 40 1 0 1.518712 5.986864 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839889 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486054 6.498850 3.638390 47 1 0 -2.261369 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134189 9.003075 10.162462 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347048 8.769555 4.067627 5.338466 19 C 8.183046 11.567435 12.235307 7.969155 9.163718 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722176 10.823920 6.068074 7.047828 22 C 6.069150 9.946560 11.619021 6.954019 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301214 9.891621 5.598231 7.132999 25 C 4.977817 7.982352 8.955253 4.460297 6.109916 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572388 7.302791 38 H 6.765739 10.809868 12.668628 7.976314 8.807526 39 H 7.118185 9.739657 9.728018 5.785086 7.457339 40 H 4.922086 7.360935 7.943744 3.609385 5.608161 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245452 10.393314 6.482126 1.162500 9.107792 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549680 8.800981 3.730700 4.829858 7.730485 22 C 7.272746 9.523514 4.875030 3.508366 8.346538 23 C 7.192204 9.404041 5.085669 2.591194 8.173180 24 C 6.365102 8.535520 4.248331 3.508818 7.347675 25 C 5.532539 7.729266 2.867771 4.830918 6.648195 26 C 4.016760 4.363156 4.421263 11.334530 4.646426 27 C 4.388663 4.473573 5.177136 11.499835 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285843 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358594 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661407 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138146 36 H 6.901057 8.926669 3.349461 7.712915 8.201047 37 H 6.922051 9.126749 4.072059 5.633705 8.127030 38 H 8.106180 10.337678 5.833588 3.491102 9.148715 39 H 6.621089 8.679523 4.888204 3.492273 7.483261 40 H 5.116836 7.208224 2.520877 5.645223 6.209180 41 H 4.180579 4.546511 4.919689 10.691038 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691178 6.961551 44 H 3.259876 3.955163 4.079741 10.964750 4.116327 45 H 2.521520 4.186221 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985409 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782707 4.811488 3.912241 4.669198 18 C 6.670126 4.379779 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359607 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522585 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369469 6.824733 6.587479 6.593315 6.867895 25 C 7.391702 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668803 37 H 8.625938 6.561976 6.816676 6.309088 7.040209 38 H 10.099618 8.346826 8.550957 8.270922 8.856914 39 H 8.616826 7.279895 6.927660 7.069042 7.210611 40 H 6.838841 5.136525 4.613811 4.607241 4.787292 41 H 4.020808 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948966 7.063354 8.907658 7.160202 33 H 5.721093 7.615805 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911979 6.702072 27 C 8.692673 9.599129 9.350889 8.127890 7.044130 28 C 10.075427 10.982002 10.709319 9.464468 8.405336 29 C 10.838696 11.844922 11.698455 10.508239 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873265 32 H 7.943715 8.392717 8.114934 7.343046 6.834457 33 H 9.099047 10.063890 10.120568 9.215956 8.157972 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035119 8.655638 7.380571 6.398142 42 H 11.915965 12.911131 12.735729 11.524926 10.406448 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554776 7.776736 6.540903 45 H 5.419373 6.517941 6.812132 6.091204 4.901686 46 H 6.433014 7.420055 7.299394 6.144402 4.914533 47 H 6.774088 7.930518 8.086624 7.124349 5.812852 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509378 11.159054 10.518847 38 H 10.049177 10.624137 12.009233 12.842787 12.380980 39 H 8.133346 8.164119 9.446252 10.582463 10.566450 40 H 5.880836 6.106264 7.444984 8.456436 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651390 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851139 8.754379 8.538562 5.212289 5.205248 37 H 9.142106 8.406949 9.278354 5.630286 6.814949 38 H 11.035548 9.153116 10.906482 7.019330 8.938878 39 H 9.428652 7.389065 9.489434 5.009781 8.078516 40 H 7.113415 6.462126 7.567516 2.739430 5.624333 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025011 46 H 4.245929 7.406774 6.246588 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314874 5.415140 42 H 11.087599 12.242175 13.914306 11.557611 9.474969 43 H 9.723906 11.167450 13.133740 11.531387 9.223013 44 H 6.023363 7.103452 9.054745 8.290136 6.096470 45 H 4.826319 5.526140 7.338610 6.660497 4.587264 46 H 5.802898 6.868023 8.444694 6.372246 4.036931 47 H 5.371061 6.958157 8.858618 7.544353 5.157868 48 H 6.700406 8.105633 9.917239 8.081463 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509320961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3047 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3587 1031. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000092 0.000000701 0.000000234 2 9 0.000000300 0.000001119 0.000000666 3 9 -0.000000372 0.000000436 -0.000000089 4 8 -0.000000136 -0.000000012 -0.000000149 5 7 0.000000622 -0.000000077 0.000000322 6 7 0.000000750 -0.000000586 0.000000234 7 7 0.000001007 -0.000000485 0.000000532 8 7 -0.000000298 0.000000117 -0.000000172 9 7 -0.000000431 -0.000002104 -0.000001143 10 6 0.000000932 -0.000000730 0.000000272 11 6 0.000000922 -0.000000105 0.000000536 12 6 0.000000413 0.000000149 0.000000445 13 6 -0.000000035 0.000000420 0.000000073 14 6 -0.000000201 0.000000683 0.000000145 15 6 -0.000000561 0.000000796 -0.000000066 16 6 0.000000073 0.000000344 0.000000120 17 6 -0.000000082 0.000000218 0.000000103 18 6 -0.000000135 -0.000000080 -0.000000243 19 6 -0.000000540 -0.000001681 -0.000001118 20 6 -0.000000215 -0.000000538 -0.000000317 21 6 -0.000000059 -0.000000702 -0.000000246 22 6 0.000000045 -0.000001184 -0.000000579 23 6 -0.000000345 -0.000001333 -0.000000743 24 6 -0.000000470 -0.000001193 -0.000000636 25 6 -0.000000315 -0.000000822 -0.000000588 26 6 0.000000006 0.000000549 0.000000269 27 6 -0.000000236 0.000000422 0.000000075 28 6 -0.000000212 0.000000573 0.000000164 29 6 -0.000000091 0.000000978 0.000000356 30 6 0.000000130 0.000001140 0.000000510 31 6 0.000000246 0.000000884 0.000000534 32 1 0.000000966 -0.000001093 0.000000197 33 1 0.000000870 0.000000206 0.000000675 34 1 -0.000000136 -0.000000186 -0.000000130 35 1 -0.000000041 0.000000882 0.000000374 36 1 0.000000001 0.000000198 0.000000119 37 1 0.000000061 -0.000000496 -0.000000165 38 1 -0.000000032 -0.000001227 -0.000000568 39 1 -0.000000650 -0.000001340 -0.000000964 40 1 -0.000000528 -0.000000608 -0.000000614 41 1 -0.000000279 0.000000099 -0.000000166 42 1 -0.000000096 0.000001124 0.000000396 43 1 0.000000229 0.000001433 0.000000741 44 1 0.000000666 0.000000472 0.000000588 45 1 0.000000521 0.000000034 0.000000358 46 1 -0.000000779 0.000000550 -0.000000280 47 1 -0.000000755 0.000001034 -0.000000070 48 1 -0.000000638 0.000001020 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000036 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= -4.32D-11 DEPred=-6.52D-12 R= 6.62D+00 Trust test= 6.62D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.01706087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-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 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 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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 0.000016 0.000004 NO Predicted change in Energy=-5.980736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976953 6.695878 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388016 9.358659 -0.035169 4 8 0 1.080972 8.426202 4.480684 5 7 0 1.111579 11.204815 5.090111 6 7 0 2.123533 10.932249 5.938796 7 7 0 2.689361 12.625417 4.551750 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211888 11.969805 10 6 0 3.042720 11.808923 5.576664 11 6 0 1.465890 12.211280 4.272136 12 6 0 -0.110288 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277414 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980459 4.691921 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359816 10.059218 22 6 0 0.815440 5.786088 10.908557 23 6 0 2.015122 5.281609 10.386987 24 6 0 2.268591 5.359655 9.011263 25 6 0 1.327906 5.932750 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718926 0.666421 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864052 6.076401 33 1 0 0.809904 12.608176 3.509860 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977881 4.142840 36 1 0 -2.733963 7.070135 8.957618 37 1 0 -1.029316 6.766404 10.479669 38 1 0 0.623697 5.733506 11.974794 39 1 0 3.196895 4.968971 8.608376 40 1 0 1.518689 5.986817 7.104733 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822338 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941770 11.084258 4.839886 45 1 0 -0.250792 10.109815 6.149149 46 1 0 -0.486047 6.498848 3.638392 47 1 0 -2.261363 6.517975 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595184 2.844826 0.000000 6 N 5.932549 5.178542 6.183396 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342715 12.683196 13.134184 9.003075 10.162471 10 C 7.212729 5.836308 6.158336 4.061087 2.081102 11 C 6.590335 4.010531 5.247917 3.810312 1.344467 12 C 4.083887 3.009822 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567438 12.235303 7.969155 9.163725 20 C 3.979620 7.630073 9.466299 4.743874 6.049293 21 C 4.695145 8.722170 10.823910 6.068064 7.047810 22 C 6.069151 9.946556 11.619011 6.954010 7.956421 23 C 6.759136 10.210596 11.197443 6.756146 7.997354 24 C 6.292585 9.301222 9.891625 5.598240 7.133023 25 C 4.977816 7.982361 8.955258 4.460307 6.109940 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000482 6.911409 6.799198 4.784354 3.123217 33 H 6.770904 3.402650 5.061327 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735064 11.356045 6.572371 7.302757 38 H 6.765741 10.809860 12.668613 7.976301 8.807503 39 H 7.118183 9.739671 9.728027 5.785102 7.457378 40 H 4.922083 7.360950 7.943756 3.609408 5.608204 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869387 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177864 11.268257 7.627240 0.000000 10 C 1.320834 1.357194 5.737816 9.955399 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001244 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037032 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858366 6.549687 19 C 8.245461 10.393324 6.482125 1.162500 9.107802 20 C 5.632264 7.869114 2.461145 5.389698 6.856535 21 C 6.549659 8.800960 3.730698 4.829857 7.730462 22 C 7.272731 9.523498 4.875029 3.508365 8.346521 23 C 7.192210 9.404048 5.085668 2.591194 8.173188 24 C 6.365132 8.535550 4.248332 3.508817 7.347708 25 C 5.532568 7.729295 2.867773 4.830918 6.648226 26 C 4.016760 4.363158 4.421262 11.334529 4.646427 27 C 4.388662 4.473575 5.177134 11.499832 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904155 6.285843 30 C 5.905937 5.406414 6.683359 13.777530 6.192897 31 C 4.901068 4.857245 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661420 1.081913 33 H 3.230183 2.148998 6.156228 12.280281 3.145784 34 H 3.255721 5.040980 1.904534 8.155326 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901048 8.926661 3.349461 7.712912 8.201038 37 H 6.922011 9.126709 4.072055 5.633705 8.126987 38 H 8.106152 10.337649 5.833586 3.491101 9.148684 39 H 6.621136 8.679572 4.888207 3.492273 7.483314 40 H 5.116888 7.208274 2.520880 5.645223 6.209234 41 H 4.180578 4.546514 4.919688 10.691034 4.575845 42 H 7.111249 6.225436 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691178 6.961552 44 H 3.259875 3.955162 4.079744 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635317 6.960767 2.985406 9.629140 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782703 4.811485 3.912242 4.669201 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375943 8.958930 8.918264 8.913415 9.256375 20 C 7.387262 5.359609 5.275726 4.929671 5.473851 21 C 8.380368 6.405410 6.522576 6.142140 6.763101 22 C 9.260037 7.483833 7.588112 7.339692 7.878682 23 C 9.258154 7.670880 7.619602 7.537169 7.927583 24 C 8.369494 6.824751 6.587488 6.593316 6.867887 25 C 7.391727 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469287 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625903 6.561950 6.816659 6.309083 7.040213 38 H 10.099593 8.346809 8.550945 8.270919 8.856916 39 H 8.616867 7.279922 6.927676 7.069044 7.210600 40 H 6.838885 5.136558 4.613831 4.607244 4.787279 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073766 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545367 12.896815 9.538312 30 C 5.869250 8.214850 7.958866 12.718919 9.087940 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948959 7.063352 8.907669 7.160203 33 H 5.721093 7.615800 7.214209 11.288836 8.079672 34 H 2.422264 4.169643 3.154445 7.092791 3.767669 35 H 2.118899 4.261975 4.330402 9.796654 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872151 6.121535 45 H 2.554505 3.921218 3.532262 8.118614 4.475736 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430384 5.579093 48 H 3.434350 5.703664 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069742 9.021349 7.911986 6.702080 27 C 8.692663 9.599119 9.350886 8.127896 7.044136 28 C 10.075417 10.981992 10.709315 9.464473 8.405341 29 C 10.838688 11.844914 11.698453 10.508244 9.367754 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969661 10.099867 10.177890 9.134805 7.873273 32 H 7.943691 8.392698 8.114943 7.343082 6.834491 33 H 9.099031 10.063878 10.120574 9.215979 8.157994 34 H 5.100218 5.994683 5.839508 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655635 7.380576 6.398148 42 H 11.915957 12.911123 12.735727 11.524930 10.406453 43 H 11.054716 12.213192 12.312599 11.262890 10.000609 44 H 7.088343 8.245433 8.554781 7.776753 6.540921 45 H 5.419359 6.517932 6.812137 6.091224 4.901708 46 H 6.433015 7.420054 7.299387 6.144391 4.914521 47 H 6.774096 7.930523 8.086621 7.124338 5.812840 48 H 7.825884 8.928165 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178348 7.192351 33 H 3.149598 3.674746 4.083368 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335277 9.139543 10.509362 11.159039 10.518833 38 H 10.049165 10.624123 12.009219 12.842775 12.380970 39 H 8.133359 8.164131 9.446262 10.582474 10.566462 40 H 5.880853 6.106280 7.444997 8.456448 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538556 5.212287 5.205248 37 H 9.142092 8.406903 9.278322 5.630271 6.814944 38 H 11.035537 9.153081 10.906459 7.019319 8.938875 39 H 9.428665 7.389125 9.489470 5.009795 8.078520 40 H 7.113429 6.462184 7.567555 2.739453 5.624337 41 H 3.368912 5.261415 4.239397 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095750 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512085 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801039 10.081881 7.314886 5.415156 42 H 11.087598 12.242160 13.914294 11.557622 9.474981 43 H 9.723906 11.167437 13.133730 11.531399 9.223026 44 H 6.023359 7.103427 9.054730 8.290163 6.096499 45 H 4.826312 5.526110 7.338593 6.660526 4.587300 46 H 5.802900 6.868027 8.444695 6.372230 4.036913 47 H 5.371069 6.958171 8.858628 7.544336 5.157847 48 H 6.700410 8.105636 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508707653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000012 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2854 2395. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000096 0.000000637 0.000000317 2 9 0.000000352 0.000001098 0.000000681 3 9 -0.000000408 0.000000428 -0.000000059 4 8 -0.000000126 -0.000000035 -0.000000062 5 7 0.000000710 -0.000000213 0.000000468 6 7 0.000000695 -0.000000566 0.000000264 7 7 0.000001001 -0.000000495 0.000000436 8 7 -0.000000047 -0.000000057 -0.000000036 9 7 -0.000000429 -0.000002113 -0.000001145 10 6 0.000000866 -0.000000757 0.000000275 11 6 0.000000849 -0.000000049 0.000000513 12 6 0.000000545 0.000000213 0.000000332 13 6 0.000000118 0.000000249 0.000000274 14 6 -0.000000129 0.000000612 0.000000153 15 6 -0.000000657 0.000000841 -0.000000060 16 6 -0.000000409 0.000000530 0.000000034 17 6 -0.000000006 0.000000218 -0.000000006 18 6 -0.000000182 -0.000000100 -0.000000006 19 6 -0.000000321 -0.000001788 -0.000000917 20 6 -0.000000200 -0.000000498 -0.000000397 21 6 -0.000000088 -0.000000713 -0.000000420 22 6 -0.000000298 -0.000001038 -0.000000518 23 6 -0.000000274 -0.000001375 -0.000000758 24 6 -0.000000457 -0.000001136 -0.000000908 25 6 -0.000000478 -0.000000691 -0.000000565 26 6 -0.000000009 0.000000570 0.000000197 27 6 -0.000000104 0.000000360 -0.000000005 28 6 -0.000000219 0.000000640 0.000000026 29 6 -0.000000035 0.000000954 0.000000375 30 6 0.000000126 0.000001132 0.000000568 31 6 0.000000021 0.000001004 0.000000410 32 1 0.000000982 -0.000001121 0.000000193 33 1 0.000000902 0.000000235 0.000000690 34 1 -0.000000192 -0.000000081 -0.000000180 35 1 -0.000000003 0.000000977 0.000000359 36 1 -0.000000012 0.000000213 0.000000040 37 1 0.000000104 -0.000000568 -0.000000162 38 1 -0.000000035 -0.000001265 -0.000000508 39 1 -0.000000584 -0.000001340 -0.000000957 40 1 -0.000000479 -0.000000628 -0.000000564 41 1 -0.000000320 0.000000110 -0.000000131 42 1 -0.000000093 0.000001119 0.000000406 43 1 0.000000240 0.000001426 0.000000748 44 1 0.000000585 0.000000444 0.000000619 45 1 0.000000495 0.000000035 0.000000344 46 1 -0.000000721 0.000000549 -0.000000263 47 1 -0.000000736 0.000001029 -0.000000073 48 1 -0.000000636 0.000001000 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000035 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= 2.23D-11 DEPred=-5.98D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.90226632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 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0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.684858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111586 11.204811 5.090110 6 7 0 2.123540 10.932241 5.938793 7 7 0 2.689372 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211900 11.969811 10 6 0 3.042730 11.808912 5.576659 11 6 0 1.465899 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366638 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691931 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115456 6.359791 10.059216 22 6 0 0.815427 5.786066 10.908556 23 6 0 2.015123 5.281616 10.386990 24 6 0 2.268605 5.359686 9.011270 25 6 0 1.327918 5.932779 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300802 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438532 2.108586 32 1 0 4.000730 11.864036 6.076393 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142842 36 1 0 -2.733968 7.070130 8.957615 37 1 0 -1.029342 6.766356 10.479663 38 1 0 0.623673 5.733465 11.974789 39 1 0 3.196918 4.969024 8.608386 40 1 0 1.518712 5.986863 7.104742 41 1 0 1.958575 8.674416 2.424216 42 1 0 0.461076 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486054 6.498850 3.638390 47 1 0 -2.261369 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932555 5.178542 6.183399 3.081118 1.348558 7 N 7.627049 5.317501 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375934 9 N 9.342716 12.683193 13.134188 9.003075 10.162462 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083893 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712526 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567435 12.235306 7.969155 9.163717 20 C 3.979620 7.630072 9.466301 4.743874 6.049292 21 C 4.695144 8.722176 10.823919 6.068073 7.047827 22 C 6.069150 9.946560 11.619020 6.954018 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301214 9.891621 5.598231 7.132999 25 C 4.977817 7.982352 8.955253 4.460297 6.109916 26 C 5.261051 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000488 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572387 7.302790 38 H 6.765739 10.809868 12.668627 7.976313 8.807525 39 H 7.118185 9.739657 9.728018 5.785086 7.457340 40 H 4.922086 7.360936 7.943744 3.609385 5.608162 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031009 8.037038 2.305437 7.755986 7.346724 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245451 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869113 2.461145 5.389698 6.856533 21 C 6.549679 8.800980 3.730700 4.829858 7.730484 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365103 8.535520 4.248331 3.508818 7.347676 25 C 5.532539 7.729266 2.867771 4.830918 6.648195 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177135 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500204 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358956 9.661406 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138147 36 H 6.901056 8.926669 3.349461 7.712915 8.201046 37 H 6.922049 9.126748 4.072059 5.633705 8.127028 38 H 8.106178 10.337677 5.833588 3.491102 9.148714 39 H 6.621090 8.679524 4.888204 3.492273 7.483262 40 H 5.116837 7.208224 2.520877 5.645223 6.209181 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208583 3.749924 46 H 5.635316 6.960763 2.985409 9.629148 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318301 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207142 4.782707 4.811487 3.912241 4.669198 18 C 6.670125 4.379779 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918262 8.913416 9.256380 20 C 7.387261 5.359607 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522584 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878682 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369469 6.824734 6.587479 6.593315 6.867895 25 C 7.391702 5.626500 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740502 5.870768 4.948528 5.668803 37 H 8.625937 6.561976 6.816675 6.309088 7.040209 38 H 10.099617 8.346826 8.550956 8.270922 8.856914 39 H 8.616827 7.279895 6.927660 7.069042 7.210611 40 H 6.838842 5.136526 4.613812 4.607241 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748973 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948966 7.063354 8.907657 7.160201 33 H 5.721093 7.615805 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791492 4.182293 8.565367 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233652 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692673 9.599128 9.350888 8.127890 7.044130 28 C 10.075426 10.982001 10.709318 9.464468 8.405335 29 C 10.838696 11.844922 11.698455 10.508238 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120506 31 C 8.969668 10.099873 10.177890 9.134797 7.873265 32 H 7.943713 8.392716 8.114934 7.343047 6.834457 33 H 9.099047 10.063890 10.120568 9.215956 8.157972 34 H 5.100226 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035118 8.655638 7.380571 6.398141 42 H 11.915965 12.911131 12.735729 11.524925 10.406448 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554776 7.776736 6.540904 45 H 5.419373 6.517941 6.812132 6.091205 4.901687 46 H 6.433014 7.420055 7.299394 6.144402 4.914532 47 H 6.774088 7.930519 8.086624 7.124349 5.812852 48 H 7.825884 8.928167 8.927564 7.816003 6.534535 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083367 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335292 9.139558 10.509378 11.159054 10.518847 38 H 10.049177 10.624136 12.009232 12.842786 12.380980 39 H 8.133346 8.164118 9.446251 10.582463 10.566450 40 H 5.880837 6.106264 7.444984 8.456436 8.301208 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851139 8.754378 8.538562 5.212289 5.205248 37 H 9.142106 8.406947 9.278354 5.630285 6.814949 38 H 11.035547 9.153114 10.906481 7.019329 8.938878 39 H 9.428652 7.389066 9.489434 5.009781 8.078516 40 H 7.113415 6.462127 7.567517 2.739431 5.624333 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081894 7.314874 5.415140 42 H 11.087599 12.242175 13.914305 11.557611 9.474969 43 H 9.723906 11.167450 13.133740 11.531387 9.223013 44 H 6.023363 7.103451 9.054745 8.290137 6.096471 45 H 4.826318 5.526139 7.338610 6.660498 4.587265 46 H 5.802898 6.868023 8.444694 6.372245 4.036931 47 H 5.371062 6.958157 8.858619 7.544353 5.157867 48 H 6.700406 8.105633 9.917239 8.081462 5.697085 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509466238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000117 0.000000715 0.000000207 2 9 0.000000301 0.000001121 0.000000658 3 9 -0.000000350 0.000000429 -0.000000110 4 8 -0.000000149 -0.000000012 -0.000000134 5 7 0.000000606 -0.000000043 0.000000280 6 7 0.000000755 -0.000000606 0.000000258 7 7 0.000000979 -0.000000495 0.000000526 8 7 -0.000000357 0.000000134 -0.000000179 9 7 -0.000000491 -0.000002067 -0.000001197 10 6 0.000000954 -0.000000706 0.000000263 11 6 0.000000942 -0.000000105 0.000000552 12 6 0.000000396 0.000000122 0.000000448 13 6 -0.000000045 0.000000429 0.000000022 14 6 -0.000000210 0.000000689 0.000000164 15 6 -0.000000554 0.000000806 -0.000000070 16 6 0.000000138 0.000000328 0.000000152 17 6 -0.000000090 0.000000215 0.000000122 18 6 -0.000000066 -0.000000084 -0.000000289 19 6 -0.000000314 -0.000001819 -0.000000915 20 6 -0.000000223 -0.000000538 -0.000000322 21 6 -0.000000062 -0.000000697 -0.000000265 22 6 -0.000000047 -0.000001147 -0.000000546 23 6 -0.000000446 -0.000001272 -0.000000830 24 6 -0.000000463 -0.000001178 -0.000000746 25 6 -0.000000337 -0.000000811 -0.000000591 26 6 0.000000020 0.000000559 0.000000234 27 6 -0.000000300 0.000000443 0.000000119 28 6 -0.000000198 0.000000551 0.000000206 29 6 -0.000000089 0.000000989 0.000000321 30 6 0.000000082 0.000001154 0.000000547 31 6 0.000000312 0.000000834 0.000000572 32 1 0.000000959 -0.000001096 0.000000194 33 1 0.000000883 0.000000198 0.000000691 34 1 -0.000000132 -0.000000180 -0.000000136 35 1 -0.000000034 0.000000872 0.000000377 36 1 -0.000000011 0.000000192 0.000000136 37 1 0.000000061 -0.000000500 -0.000000163 38 1 -0.000000022 -0.000001238 -0.000000548 39 1 -0.000000627 -0.000001349 -0.000000954 40 1 -0.000000526 -0.000000607 -0.000000602 41 1 -0.000000278 0.000000103 -0.000000180 42 1 -0.000000093 0.000001127 0.000000382 43 1 0.000000227 0.000001438 0.000000733 44 1 0.000000675 0.000000467 0.000000596 45 1 0.000000521 0.000000040 0.000000360 46 1 -0.000000786 0.000000551 -0.000000283 47 1 -0.000000755 0.000001032 -0.000000071 48 1 -0.000000638 0.000001012 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000617 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 0.000000035 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 8.19D-12 DEPred=-5.68D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.67546049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57804 D16 0.53801 0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 -0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00000 -0.00000 -0.80570 D65 -1.77086 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00000 -0.00000 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86644 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10477 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87564 -0.00000 0.00000 -0.00002 -0.00002 2.87562 D74 -0.26698 -0.00000 0.00000 -0.00002 -0.00002 -0.26700 D75 -0.28150 -0.00000 0.00000 -0.00002 -0.00002 -0.28152 D76 2.85906 -0.00000 0.00000 -0.00002 -0.00002 2.85904 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.668768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993771 10.815508 2.800091 3 9 0 2.388015 9.358659 -0.035170 4 8 0 1.080973 8.426201 4.480684 5 7 0 1.111580 11.204816 5.090110 6 7 0 2.123534 10.932249 5.938795 7 7 0 2.689361 12.625417 4.551748 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211887 11.969806 10 6 0 3.042721 11.808924 5.576662 11 6 0 1.465890 12.211280 4.272135 12 6 0 -0.110287 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379383 15 6 0 -1.366632 7.119358 3.456404 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183980 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691921 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115444 6.359813 10.059218 22 6 0 0.815438 5.786085 10.908557 23 6 0 2.015122 5.281609 10.386988 24 6 0 2.268593 5.359657 9.011264 25 6 0 1.327907 5.932753 8.170681 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978980 28 6 0 1.300807 9.718925 0.666420 29 6 0 0.337351 10.504869 0.054686 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000720 11.864052 6.076398 33 1 0 0.809903 12.608176 3.509859 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211441 8.977882 4.142840 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029319 6.766399 10.479668 38 1 0 0.623694 5.733501 11.974793 39 1 0 3.196897 4.968976 8.608377 40 1 0 1.518692 5.986821 7.104735 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822338 -0.974527 43 1 0 -1.567675 11.481683 0.370863 44 1 0 -0.941769 11.084258 4.839887 45 1 0 -0.250790 10.109814 6.149149 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261363 6.517975 3.635950 48 1 0 -1.366062 7.427754 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792784 0.000000 5 N 5.441700 3.878009 5.595184 2.844826 0.000000 6 N 5.932550 5.178541 6.183396 3.081119 1.348558 7 N 7.627043 5.317500 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375937 9 N 9.342716 12.683196 13.134186 9.003076 10.162472 10 C 7.212730 5.836307 6.158336 4.061088 2.081102 11 C 6.590335 4.010530 5.247917 3.810312 1.344467 12 C 4.083887 3.009821 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920374 18 C 2.540604 6.347048 8.769553 4.067625 5.338466 19 C 8.183045 11.567438 12.235304 7.969156 9.163726 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722171 10.823911 6.068065 7.047813 22 C 6.069151 9.946557 11.619012 6.954012 7.956423 23 C 6.759136 10.210596 11.197444 6.756147 7.997355 24 C 6.292585 9.301222 9.891625 5.598240 7.133022 25 C 4.977816 7.982360 8.955258 4.460307 6.109939 26 C 5.261050 2.372395 3.624049 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684738 3.674166 32 H 8.000483 6.911408 6.799197 4.784354 3.123217 33 H 6.770903 3.402649 5.061327 4.301731 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242185 35 H 2.843761 2.286312 6.225412 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036190 6.844077 37 H 4.418991 8.735065 11.356047 6.572373 7.302762 38 H 6.765740 10.809861 12.668615 7.976303 8.807507 39 H 7.118183 9.739670 9.728027 5.785101 7.457375 40 H 4.922083 7.360949 7.943755 3.609406 5.608201 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433816 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718808 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177454 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467646 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177865 11.268259 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955401 0.000000 11 C 2.201402 1.321580 5.663895 11.337273 2.085684 12 C 2.431923 3.599885 3.369582 10.035231 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357251 6.777162 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031005 8.037033 2.305437 7.755985 7.346720 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245462 10.393326 6.482126 1.162500 9.107804 20 C 5.632266 7.869116 2.461145 5.389698 6.856537 21 C 6.549663 8.800964 3.730699 4.829858 7.730467 22 C 7.272734 9.523502 4.875029 3.508366 8.346525 23 C 7.192212 9.404050 5.085669 2.591194 8.173190 24 C 6.365131 8.535549 4.248332 3.508817 7.347707 25 C 5.532567 7.729294 2.867773 4.830918 6.648225 26 C 4.016759 4.363158 4.421262 11.334530 4.646427 27 C 4.388661 4.473575 5.177134 11.499833 4.768887 28 C 5.472382 5.046935 6.526384 12.812880 5.613629 29 C 6.164076 5.500204 7.201682 13.904156 6.285842 30 C 5.905936 5.406413 6.683359 13.777531 6.192896 31 C 4.901068 4.857244 5.358595 12.559021 5.422565 32 H 2.100242 2.150325 6.358960 9.661423 1.081913 33 H 3.230183 2.148998 6.156228 12.280282 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083012 6.122874 3.320554 10.940878 6.138149 36 H 6.901050 8.926662 3.349461 7.712912 8.201039 37 H 6.922017 9.126715 4.072055 5.633706 8.126994 38 H 8.106157 10.337654 5.833586 3.491101 9.148690 39 H 6.621134 8.679570 4.888206 3.492273 7.483312 40 H 5.116884 7.208270 2.520880 5.645223 6.209230 41 H 4.180578 4.546514 4.919688 10.691036 4.575845 42 H 7.111248 6.225435 8.275000 14.905523 7.110296 43 H 6.702892 6.075383 7.445077 14.691179 6.961550 44 H 3.259875 3.955162 4.079744 10.964756 4.116326 45 H 2.521520 4.186220 2.760637 9.208589 3.749924 46 H 5.635318 6.960768 2.985406 9.629140 6.663782 47 H 6.634473 7.915125 3.468623 10.540265 7.739109 48 H 6.076571 6.932350 4.175690 11.318295 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811485 3.912241 4.669201 18 C 6.670125 4.379777 4.263666 3.667412 4.342863 19 C 10.375945 8.958931 8.918264 8.913416 9.256375 20 C 7.387263 5.359609 5.275726 4.929671 5.473851 21 C 8.380372 6.405412 6.522577 6.142141 6.763101 22 C 9.260040 7.483835 7.588113 7.339693 7.878682 23 C 9.258155 7.670880 7.619603 7.537169 7.927583 24 C 8.369493 6.824750 6.587488 6.593316 6.867887 25 C 7.391725 5.626516 5.332386 5.231775 5.558145 26 C 3.299999 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860490 5.904853 34 H 4.399753 2.662407 1.921862 2.469287 3.061162 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740497 5.870765 4.948529 5.668806 37 H 8.625907 6.561953 6.816661 6.309083 7.040213 38 H 10.099598 8.346812 8.550947 8.270919 8.856915 39 H 8.616865 7.279920 6.927675 7.069044 7.210601 40 H 6.838882 5.136555 4.613829 4.607244 4.787280 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995473 5.073766 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845201 8.738796 29 C 6.573675 8.983945 8.545368 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087940 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948961 7.063354 8.907672 7.160205 33 H 5.721093 7.615800 7.214209 11.288837 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050832 9.621921 13.914190 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376298 5.132743 5.001087 9.872151 6.121534 45 H 2.554505 3.921219 3.532262 8.118613 4.475735 46 H 2.763839 4.791493 4.182291 8.565360 5.077939 47 H 2.689289 4.480353 4.393034 9.430384 5.579092 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029658 9.069743 9.021350 7.911986 6.702079 27 C 8.692664 9.599121 9.350887 8.127896 7.044136 28 C 10.075418 10.981994 10.709316 9.464473 8.405341 29 C 10.838689 11.844915 11.698454 10.508244 9.367754 30 C 10.322944 11.429218 11.445689 10.350150 9.120513 31 C 8.969662 10.099868 10.177890 9.134804 7.873272 32 H 7.943696 8.392703 8.114945 7.343082 6.834490 33 H 9.099033 10.063880 10.120575 9.215978 8.157993 34 H 5.100219 5.994684 5.839508 4.721681 3.527340 35 H 6.800811 8.069976 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243311 9.035111 8.655636 7.380577 6.398147 42 H 11.915958 12.911124 12.735728 11.524930 10.406453 43 H 11.054717 12.213193 12.312600 11.262890 10.000609 44 H 7.088344 8.245434 8.554781 7.776752 6.540919 45 H 5.419361 6.517933 6.812137 6.091222 4.901705 46 H 6.433015 7.420053 7.299387 6.144391 4.914522 47 H 6.774094 7.930522 8.086621 7.124339 5.812841 48 H 7.825884 8.928165 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415525 7.178347 7.192350 33 H 3.149598 3.674746 4.083369 4.072521 3.594072 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294783 8.305980 9.593717 10.024597 9.210831 37 H 8.335279 9.139544 10.509364 11.159041 10.518835 38 H 10.049167 10.624125 12.009221 12.842776 12.380971 39 H 8.133358 8.164130 9.446262 10.582474 10.566461 40 H 5.880851 6.106278 7.444996 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851139 8.754371 8.538556 5.212287 5.205248 37 H 9.142093 8.406910 9.278326 5.630273 6.814944 38 H 11.035539 9.153088 10.906463 7.019321 8.938876 39 H 9.428664 7.389122 9.489468 5.009794 8.078519 40 H 7.113428 6.462180 7.567552 2.739451 5.624336 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958000 4.839485 6.929728 6.060680 43 H 2.135774 7.981626 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556318 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512085 48 H 3.062222 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801041 10.081883 7.314885 5.415155 42 H 11.087598 12.242162 13.914295 11.557621 9.474980 43 H 9.723905 11.167438 13.133731 11.531398 9.223025 44 H 6.023358 7.103429 9.054732 8.290160 6.096496 45 H 4.826312 5.526114 7.338595 6.660523 4.587296 46 H 5.802900 6.868026 8.444694 6.372232 4.036914 47 H 5.371069 6.958170 8.858626 7.544338 5.157849 48 H 6.700409 8.105635 9.917239 8.081452 5.697074 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508380157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3428. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2789 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3428. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000079 0.000000630 0.000000331 2 9 0.000000312 0.000001113 0.000000702 3 9 -0.000000424 0.000000431 -0.000000046 4 8 -0.000000111 -0.000000038 -0.000000085 5 7 0.000000762 -0.000000222 0.000000485 6 7 0.000000682 -0.000000535 0.000000220 7 7 0.000001030 -0.000000448 0.000000409 8 7 -0.000000016 -0.000000069 -0.000000009 9 7 -0.000000397 -0.000002131 -0.000001117 10 6 0.000000848 -0.000000829 0.000000334 11 6 0.000000788 -0.000000084 0.000000520 12 6 0.000000552 0.000000236 0.000000337 13 6 0.000000120 0.000000275 0.000000288 14 6 -0.000000124 0.000000612 0.000000124 15 6 -0.000000645 0.000000835 -0.000000056 16 6 -0.000000411 0.000000531 0.000000025 17 6 0.000000002 0.000000216 -0.000000008 18 6 -0.000000229 -0.000000089 -0.000000004 19 6 -0.000000498 -0.000001683 -0.000001078 20 6 -0.000000206 -0.000000498 -0.000000394 21 6 -0.000000066 -0.000000729 -0.000000381 22 6 -0.000000177 -0.000001097 -0.000000557 23 6 -0.000000246 -0.000001389 -0.000000723 24 6 -0.000000459 -0.000001149 -0.000000773 25 6 -0.000000442 -0.000000712 -0.000000547 26 6 -0.000000014 0.000000556 0.000000241 27 6 -0.000000073 0.000000354 -0.000000036 28 6 -0.000000239 0.000000656 0.000000011 29 6 -0.000000034 0.000000942 0.000000399 30 6 0.000000155 0.000001130 0.000000528 31 6 0.000000032 0.000001014 0.000000377 32 1 0.000000993 -0.000001112 0.000000191 33 1 0.000000897 0.000000243 0.000000672 34 1 -0.000000195 -0.000000089 -0.000000165 35 1 -0.000000020 0.000000981 0.000000357 36 1 0.000000001 0.000000214 0.000000024 37 1 0.000000090 -0.000000571 -0.000000165 38 1 -0.000000045 -0.000001269 -0.000000536 39 1 -0.000000599 -0.000001318 -0.000000958 40 1 -0.000000478 -0.000000613 -0.000000582 41 1 -0.000000313 0.000000104 -0.000000129 42 1 -0.000000096 0.000001115 0.000000422 43 1 0.000000243 0.000001423 0.000000755 44 1 0.000000579 0.000000448 0.000000610 45 1 0.000000493 0.000000025 0.000000345 46 1 -0.000000721 0.000000549 -0.000000261 47 1 -0.000000742 0.000001032 -0.000000068 48 1 -0.000000637 0.000001009 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002131 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000043 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -5.46D-12 DEPred=-4.67D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.62702909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.220900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976950 6.695878 2 9 0 -1.993768 10.815516 2.800096 3 9 0 2.388004 9.358648 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090109 6 7 0 2.123544 10.932239 5.938792 7 7 0 2.689378 12.625401 4.551740 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211905 11.969813 10 6 0 3.042735 11.808907 5.576656 11 6 0 1.465904 12.211271 4.272131 12 6 0 -0.110280 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691935 11.259668 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115465 6.359775 10.059214 22 6 0 0.815419 5.786052 10.908554 23 6 0 2.015123 5.281618 10.386992 24 6 0 2.268612 5.359704 9.011274 25 6 0 1.327925 5.932795 8.170689 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666416 29 6 0 0.337345 10.504868 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000736 11.864031 6.076389 33 1 0 0.809918 12.608169 3.509856 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977891 4.142844 36 1 0 -2.733970 7.070128 8.957614 37 1 0 -1.029357 6.766326 10.479660 38 1 0 0.623659 5.733438 11.974786 39 1 0 3.196932 4.969055 8.608392 40 1 0 1.518725 5.986891 7.104747 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461073 10.822337 -0.974529 43 1 0 -1.567676 11.481690 0.370867 44 1 0 -0.941761 11.084261 4.839890 45 1 0 -0.250783 10.109813 6.149149 46 1 0 -0.486057 6.498852 3.638390 47 1 0 -2.261373 6.517983 3.635955 48 1 0 -1.366076 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844825 0.000000 6 N 5.932559 5.178541 6.183400 3.081119 1.348558 7 N 7.627053 5.317500 5.639354 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342716 12.683192 13.134190 9.003074 10.162459 10 C 7.212740 5.836307 6.158337 4.061085 2.081102 11 C 6.590344 4.010530 5.247917 3.810309 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262861 17 C 1.713001 6.334364 9.519323 4.972456 5.920382 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567434 12.235308 7.969155 9.163715 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695143 8.722181 10.823925 6.068079 7.047839 22 C 6.069150 9.946564 11.619025 6.954023 7.956442 23 C 6.759137 10.210593 11.197448 6.756147 7.997346 24 C 6.292587 9.301209 9.891618 5.598226 7.132986 25 C 4.977818 7.982347 8.955249 4.460291 6.109903 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000492 6.911408 6.799198 4.784351 3.123217 33 H 6.770913 3.402649 5.061325 4.301728 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225410 3.355365 4.110841 36 H 2.447637 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735086 11.356070 6.572397 7.302811 38 H 6.765738 10.809874 12.668635 7.976321 8.807540 39 H 7.118186 9.739649 9.728011 5.785077 7.457319 40 H 4.922088 7.360927 7.943735 3.609371 5.608137 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043683 46 H 4.204254 4.648603 5.471176 2.622917 5.177452 47 H 3.462098 4.386236 6.569879 3.940318 5.954645 48 H 4.608884 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177850 11.268242 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955382 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001242 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169080 10.357259 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983161 17 C 6.031013 8.037041 2.305437 7.755987 7.346728 18 C 5.243600 7.367131 1.377548 6.858367 6.549690 19 C 8.245448 10.393310 6.482126 1.162500 9.107788 20 C 5.632263 7.869113 2.461145 5.389699 6.856534 21 C 6.549692 8.800993 3.730702 4.829857 7.730498 22 C 7.272756 9.523524 4.875031 3.508366 8.346549 23 C 7.192201 9.404038 5.085669 2.591194 8.173177 24 C 6.365087 8.535504 4.248330 3.508817 7.347659 25 C 5.532523 7.729251 2.867770 4.830918 6.648179 26 C 4.016761 4.363155 4.421263 11.334529 4.646426 27 C 4.388665 4.473572 5.177136 11.499835 4.768888 28 C 5.472386 5.046933 6.526385 12.812882 5.613631 29 C 6.164079 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406412 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358594 12.559019 5.422565 32 H 2.100242 2.150325 6.358955 9.661402 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255716 5.040974 1.904535 8.155326 4.397419 35 H 5.083010 6.122871 3.320553 10.940878 6.138146 36 H 6.901060 8.926673 3.349461 7.712916 8.201051 37 H 6.922074 9.126773 4.072062 5.633705 8.127055 38 H 8.106196 10.337696 5.833590 3.491102 9.148734 39 H 6.621064 8.679497 4.888202 3.492273 7.483233 40 H 5.116808 7.208196 2.520874 5.645222 6.209150 41 H 4.180581 4.546511 4.919689 10.691038 4.575845 42 H 7.111251 6.225435 8.275001 14.905524 7.110297 43 H 6.702894 6.075383 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964747 4.116327 45 H 2.521520 4.186221 2.760632 9.208580 3.749924 46 H 5.635316 6.960762 2.985411 9.629151 6.663778 47 H 6.634472 7.915122 3.468625 10.540272 7.739107 48 H 6.076573 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375932 8.958923 8.918262 8.913416 9.256382 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380398 6.405432 6.522590 6.142145 6.763098 22 C 9.260059 7.483849 7.588123 7.339696 7.878682 23 C 9.258146 7.670874 7.619601 7.537171 7.927589 24 C 8.369456 6.824724 6.587474 6.593314 6.867899 25 C 7.391688 5.626489 5.332371 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420309 4.633898 31 C 3.659674 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061165 35 H 4.898400 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740505 5.870769 4.948528 5.668801 37 H 8.625960 6.561992 6.816686 6.309091 7.040206 38 H 10.099634 8.346837 8.550963 8.270924 8.856912 39 H 8.616804 7.279880 6.927652 7.069040 7.210617 40 H 6.838817 5.136507 4.613800 4.607239 4.787299 41 H 4.020807 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762428 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738799 29 C 6.573675 8.983947 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958867 12.718918 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769541 7.948970 7.063356 8.907653 7.160202 33 H 5.721094 7.615808 7.214211 11.288826 8.079671 34 H 2.422265 4.169646 3.154448 7.092791 3.767671 35 H 2.118899 4.261976 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939300 37 H 4.825908 2.737477 2.728303 4.581501 2.162680 38 H 6.862877 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590963 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132750 5.001089 9.872142 6.121532 45 H 2.554505 3.921227 3.532264 8.118605 4.475733 46 H 2.763839 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480344 4.393031 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029671 9.069754 9.021350 7.911975 6.702067 27 C 8.692678 9.599133 9.350889 8.127886 7.044125 28 C 10.075431 10.982006 10.709319 9.464464 8.405331 29 C 10.838701 11.844926 11.698455 10.508235 9.367744 30 C 10.322955 11.429227 11.445689 10.350140 9.120502 31 C 8.969673 10.099878 10.177890 9.134793 7.873260 32 H 7.943729 8.392729 8.114931 7.343028 6.834439 33 H 9.099058 10.063899 10.120566 9.215944 8.157960 34 H 5.100232 5.994694 5.839508 4.721669 3.527325 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928258 4.248904 5.272170 5.287179 4.290894 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243324 9.035124 8.655639 7.380567 6.398137 42 H 11.915970 12.911135 12.735729 11.524922 10.406444 43 H 11.054727 12.213201 12.312599 11.262879 10.000598 44 H 7.088362 8.245447 8.554774 7.776727 6.540894 45 H 5.419382 6.517948 6.812130 6.091194 4.901675 46 H 6.433013 7.420055 7.299397 6.144408 4.914538 47 H 6.774084 7.930515 8.086626 7.124355 5.812858 48 H 7.825883 8.928167 8.927566 7.816007 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178348 7.192351 33 H 3.149596 3.674744 4.083366 4.072519 3.594071 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335302 9.139568 10.509387 11.159063 10.518856 38 H 10.049184 10.624144 12.009239 12.842793 12.380987 39 H 8.133337 8.164111 9.446244 10.582456 10.566443 40 H 5.880826 6.106254 7.444975 8.456427 8.301199 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754383 8.538566 5.212290 5.205248 37 H 9.142115 8.406975 9.278374 5.630294 6.814953 38 H 11.035554 9.153136 10.906496 7.019336 8.938880 39 H 9.428644 7.389034 9.489413 5.009773 8.078514 40 H 7.113406 6.462095 7.567495 2.739417 5.624330 41 H 3.368912 5.261415 4.239395 3.170842 4.520486 42 H 3.389608 7.958001 4.839483 6.929729 6.060678 43 H 2.135774 7.981627 4.095749 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599780 3.785860 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305347 0.000000 38 H 4.707838 2.456567 0.000000 39 H 6.301751 4.959169 4.305651 0.000000 40 H 4.763605 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801064 10.081902 7.314866 5.415129 42 H 11.087598 12.242184 13.914313 11.557604 9.474960 43 H 9.723906 11.167459 13.133746 11.531380 9.223005 44 H 6.023365 7.103467 9.054755 8.290122 6.096454 45 H 4.826322 5.526157 7.338621 6.660481 4.587245 46 H 5.802897 6.868020 8.444692 6.372253 4.036941 47 H 5.371058 6.958149 8.858613 7.544362 5.157880 48 H 6.700404 8.105631 9.917238 8.081468 5.697091 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981673 4.903237 4.822848 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509576071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3102 757. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000165 0.000000730 0.000000178 2 9 0.000000330 0.000001107 0.000000631 3 9 -0.000000351 0.000000435 -0.000000110 4 8 -0.000000155 -0.000000011 -0.000000126 5 7 0.000000615 -0.000000075 0.000000292 6 7 0.000000715 -0.000000598 0.000000198 7 7 0.000001031 -0.000000465 0.000000562 8 7 -0.000000499 0.000000203 -0.000000278 9 7 -0.000000530 -0.000002038 -0.000001232 10 6 0.000000952 -0.000000697 0.000000255 11 6 0.000000957 -0.000000136 0.000000586 12 6 0.000000379 0.000000121 0.000000498 13 6 -0.000000068 0.000000427 0.000000026 14 6 -0.000000256 0.000000709 0.000000210 15 6 -0.000000524 0.000000788 -0.000000067 16 6 0.000000362 0.000000277 0.000000178 17 6 -0.000000104 0.000000200 0.000000168 18 6 -0.000000057 -0.000000089 -0.000000293 19 6 -0.000000121 -0.000001951 -0.000000739 20 6 -0.000000197 -0.000000576 -0.000000233 21 6 -0.000000110 -0.000000640 -0.000000363 22 6 -0.000000174 -0.000001092 -0.000000504 23 6 -0.000000471 -0.000001254 -0.000000859 24 6 -0.000000447 -0.000001166 -0.000000916 25 6 -0.000000398 -0.000000802 -0.000000615 26 6 -0.000000004 0.000000566 0.000000285 27 6 -0.000000263 0.000000430 0.000000110 28 6 -0.000000151 0.000000520 0.000000219 29 6 -0.000000134 0.000001016 0.000000313 30 6 0.000000089 0.000001152 0.000000526 31 6 0.000000264 0.000000870 0.000000601 32 1 0.000000957 -0.000001087 0.000000188 33 1 0.000000858 0.000000200 0.000000661 34 1 -0.000000120 -0.000000181 -0.000000159 35 1 -0.000000048 0.000000846 0.000000371 36 1 0.000000013 0.000000189 0.000000141 37 1 0.000000090 -0.000000489 -0.000000167 38 1 -0.000000004 -0.000001234 -0.000000501 39 1 -0.000000607 -0.000001378 -0.000000947 40 1 -0.000000541 -0.000000611 -0.000000587 41 1 -0.000000267 0.000000101 -0.000000187 42 1 -0.000000090 0.000001126 0.000000379 43 1 0.000000229 0.000001433 0.000000739 44 1 0.000000682 0.000000474 0.000000567 45 1 0.000000529 0.000000040 0.000000352 46 1 -0.000000800 0.000000550 -0.000000289 47 1 -0.000000760 0.000001037 -0.000000071 48 1 -0.000000638 0.000001020 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000057 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 4.55D-13 DEPred=-1.22D-11 R=-3.72D-02 Trust test=-3.72D-02 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.74711194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 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D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.908840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976954 6.695878 2 9 0 -1.993772 10.815506 2.800089 3 9 0 2.388019 9.358661 -0.035167 4 8 0 1.080973 8.426203 4.480685 5 7 0 1.111578 11.204817 5.090111 6 7 0 2.123531 10.932251 5.938795 7 7 0 2.689358 12.625421 4.551750 8 7 0 -0.489881 7.380820 6.490541 9 7 0 3.765740 4.211883 11.969805 10 6 0 3.042718 11.808927 5.576664 11 6 0 1.465887 12.211283 4.272136 12 6 0 -0.110289 10.434041 5.116553 13 6 0 -0.055153 9.193704 4.184745 14 6 0 -1.353011 8.343189 4.379382 15 6 0 -1.366630 7.119356 3.456404 16 6 0 -1.476254 7.894438 5.808788 17 6 0 -2.183979 7.277416 8.050792 18 6 0 -0.864776 7.031655 7.769281 19 6 0 2.980458 4.691917 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115439 6.359822 10.059219 22 6 0 0.815443 5.786093 10.908558 23 6 0 2.015122 5.281607 10.386987 24 6 0 2.268588 5.359646 9.011262 25 6 0 1.327903 5.932743 8.170678 26 6 0 0.069555 9.646427 2.735330 27 6 0 1.185959 9.288727 1.978982 28 6 0 1.300809 9.718927 0.666422 29 6 0 0.337353 10.504869 0.054686 30 6 0 -0.781142 10.868670 0.796917 31 6 0 -0.894114 10.438529 2.108584 32 1 0 4.000716 11.864056 6.076401 33 1 0 0.809900 12.608177 3.509860 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977879 4.142839 36 1 0 -2.733962 7.070137 8.957618 37 1 0 -1.029310 6.766417 10.479670 38 1 0 0.623703 5.733516 11.974795 39 1 0 3.196888 4.968957 8.608374 40 1 0 1.518684 5.986805 7.104731 41 1 0 1.958581 8.674423 2.424222 42 1 0 0.461083 10.822338 -0.974527 43 1 0 -1.567674 11.481681 0.370861 44 1 0 -0.941771 11.084258 4.839886 45 1 0 -0.250792 10.109815 6.149149 46 1 0 -0.486045 6.498847 3.638393 47 1 0 -2.261361 6.517974 3.635949 48 1 0 -1.366059 7.427753 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441698 3.878010 5.595183 2.844826 0.000000 6 N 5.932548 5.178542 6.183395 3.081119 1.348558 7 N 7.627041 5.317501 5.639356 4.497264 2.190282 8 N 2.553689 5.261007 7.401286 2.756797 4.375937 9 N 9.342716 12.683198 13.134184 9.003076 10.162475 10 C 7.212728 5.836307 6.158335 4.061088 2.081102 11 C 6.590333 4.010531 5.247917 3.810312 1.344467 12 C 4.083886 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920372 18 C 2.540604 6.347049 8.769552 4.067624 5.338465 19 C 8.183045 11.567440 12.235303 7.969156 9.163729 20 C 3.979620 7.630073 9.466298 4.743874 6.049295 21 C 4.695145 8.722169 10.823908 6.068062 7.047807 22 C 6.069151 9.946555 11.619009 6.954009 7.956419 23 C 6.759136 10.210597 11.197443 6.756147 7.997356 24 C 6.292585 9.301225 9.891626 5.598243 7.133030 25 C 4.977816 7.982364 8.955259 4.460310 6.109947 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654594 28 C 7.588265 4.075449 1.343147 4.033369 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684737 3.674166 32 H 8.000481 6.911408 6.799196 4.784354 3.123217 33 H 6.770902 3.402649 5.061328 4.301731 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242185 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447640 7.245056 10.599161 6.036189 6.844075 37 H 4.418991 8.735060 11.356041 6.572367 7.302749 38 H 6.765741 10.809858 12.668610 7.976299 8.807499 39 H 7.118183 9.739675 9.728031 5.785107 7.457389 40 H 4.922082 7.360954 7.943759 3.609415 5.608216 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433816 44 H 4.146266 2.310780 6.150718 3.359431 2.072049 45 H 3.494606 3.840856 6.765598 2.718808 2.043684 46 H 4.204260 4.648606 5.471181 2.622918 5.177454 47 H 3.462111 4.386234 6.569880 3.940319 5.954645 48 H 4.608892 3.467646 4.877598 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443761 6.432131 0.000000 9 N 9.177869 11.268263 7.627241 0.000000 10 C 1.320834 1.357194 5.737818 9.955405 0.000000 11 C 2.201402 1.321580 5.663896 11.337276 2.085684 12 C 2.431923 3.599885 3.369583 10.035234 3.470370 13 C 3.293312 4.409502 2.965170 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169076 10.357249 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037031 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245465 10.393329 6.482126 1.162500 9.107807 20 C 5.632266 7.869116 2.461145 5.389698 6.856537 21 C 6.549655 8.800956 3.730698 4.829858 7.730459 22 C 7.272729 9.523496 4.875028 3.508366 8.346519 23 C 7.192214 9.404052 5.085669 2.591194 8.173192 24 C 6.365141 8.535559 4.248332 3.508818 7.347718 25 C 5.532577 7.729304 2.867774 4.830918 6.648236 26 C 4.016759 4.363158 4.421262 11.334531 4.646427 27 C 4.388660 4.473575 5.177134 11.499833 4.768887 28 C 5.472381 5.046935 6.526384 12.812880 5.613629 29 C 6.164076 5.500205 7.201682 13.904156 6.285842 30 C 5.905936 5.406414 6.683359 13.777531 6.192896 31 C 4.901067 4.857244 5.358595 12.559022 5.422565 32 H 2.100242 2.150325 6.358961 9.661427 1.081913 33 H 3.230183 2.148998 6.156229 12.280285 3.145784 34 H 3.255722 5.040982 1.904534 8.155328 4.397426 35 H 5.083013 6.122875 3.320554 10.940878 6.138149 36 H 6.901048 8.926660 3.349461 7.712912 8.201037 37 H 6.922003 9.126700 4.072054 5.633706 8.126978 38 H 8.106147 10.337644 5.833585 3.491102 9.148679 39 H 6.621150 8.679587 4.888207 3.492273 7.483330 40 H 5.116902 7.208288 2.520881 5.645223 6.209249 41 H 4.180576 4.546514 4.919687 10.691035 4.575845 42 H 7.111248 6.225436 8.275000 14.905523 7.110296 43 H 6.702892 6.075384 7.445078 14.691180 6.961551 44 H 3.259875 3.955161 4.079745 10.964759 4.116326 45 H 2.521520 4.186220 2.760638 9.208592 3.749924 46 H 5.635318 6.960769 2.985404 9.629138 6.663783 47 H 6.634472 7.915126 3.468623 10.540263 7.739109 48 H 6.076570 6.932350 4.175689 11.318293 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207136 4.782701 4.811485 3.912242 4.669202 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375947 8.958933 8.918265 8.913415 9.256373 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380365 6.405407 6.522574 6.142140 6.763101 22 C 9.260035 7.483831 7.588110 7.339692 7.878682 23 C 9.258157 7.670882 7.619603 7.537169 7.927581 24 C 8.369502 6.824756 6.587491 6.593316 6.867884 25 C 7.391734 5.626523 5.332389 5.231776 5.558142 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860491 5.904854 34 H 4.399754 2.662407 1.921862 2.469286 3.061161 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125507 5.740496 5.870765 4.948529 5.668807 37 H 8.625894 6.561943 6.816655 6.309081 7.040214 38 H 10.099589 8.346806 8.550943 8.270918 8.856916 39 H 8.616879 7.279930 6.927680 7.069045 7.210597 40 H 6.838897 5.136567 4.613836 4.607245 4.787275 41 H 4.020809 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069892 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451078 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451106 2.423843 25 C 4.158133 3.762423 2.485270 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869250 8.214850 7.958866 12.718920 9.087940 31 C 4.528002 6.853191 6.606901 11.479463 7.760304 32 H 6.769541 7.948959 7.063353 8.907676 7.160205 33 H 5.721093 7.615799 7.214209 11.288840 8.079673 34 H 2.422263 4.169643 3.154445 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939297 37 H 4.825902 2.737486 2.728302 4.581503 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407323 40 H 3.779972 4.033660 2.685930 4.590965 2.151840 41 H 4.884850 7.125357 6.264159 9.745233 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376299 5.132743 5.001088 9.872153 6.121536 45 H 2.554505 3.921217 3.532262 8.118616 4.475736 46 H 2.763838 4.791493 4.182291 8.565358 5.077938 47 H 2.689290 4.480355 4.393034 9.430383 5.579093 48 H 3.434350 5.703665 5.399135 10.233645 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427596 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029655 9.069741 9.021349 7.911988 6.702082 27 C 8.692661 9.599118 9.350886 8.127898 7.044138 28 C 10.075415 10.981991 10.709315 9.464474 8.405343 29 C 10.838686 11.844913 11.698453 10.508246 9.367756 30 C 10.322941 11.429215 11.445689 10.350153 9.120516 31 C 8.969659 10.099866 10.177891 9.134807 7.873275 32 H 7.943687 8.392696 8.114948 7.343094 6.834501 33 H 9.099027 10.063876 10.120576 9.215986 8.158001 34 H 5.100216 5.994681 5.839508 4.721684 3.527344 35 H 6.800809 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272165 5.287169 4.290884 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035107 8.655635 7.380578 6.398150 42 H 11.915955 12.911121 12.735727 11.524932 10.406455 43 H 11.054714 12.213191 12.312600 11.262892 10.000611 44 H 7.088340 8.245432 8.554783 7.776758 6.540926 45 H 5.419356 6.517930 6.812139 6.091229 4.901713 46 H 6.433015 7.420053 7.299385 6.144387 4.914518 47 H 6.774097 7.930524 8.086620 7.124335 5.812837 48 H 7.825884 8.928165 8.927557 7.815992 6.534526 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598573 6.415525 7.178347 7.192350 33 H 3.149599 3.674747 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053815 4.100737 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335273 9.139539 10.509358 11.159036 10.518830 38 H 10.049163 10.624121 12.009216 12.842772 12.380967 39 H 8.133363 8.164134 9.446266 10.582478 10.566466 40 H 5.880857 6.106284 7.445001 8.456452 8.301225 41 H 2.147091 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651393 4.732269 5.437752 5.220768 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028788 4.975167 0.000000 35 H 2.829672 7.117555 4.765315 3.473883 0.000000 36 H 7.851139 8.754368 8.538555 5.212286 5.205248 37 H 9.142088 8.406894 9.278314 5.630267 6.814942 38 H 11.035535 9.153075 10.906455 7.019317 8.938874 39 H 9.428669 7.389142 9.489481 5.009799 8.078521 40 H 7.113433 6.462200 7.567566 2.739460 5.624337 41 H 3.368912 5.261415 4.239399 3.170840 4.520489 42 H 3.389608 7.958000 4.839486 6.929728 6.060681 43 H 2.135774 7.981626 4.095750 6.552526 4.572885 44 H 2.806999 5.154147 2.675752 3.642081 2.556320 45 H 4.104641 4.599780 3.785859 2.555358 3.025013 46 H 4.245931 7.406779 6.246592 2.638696 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305369 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959170 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801035 10.081878 7.314890 5.415161 42 H 11.087598 12.242157 13.914291 11.557625 9.474984 43 H 9.723906 11.167433 13.133728 11.531403 9.223030 44 H 6.023358 7.103420 9.054727 8.290170 6.096507 45 H 4.826311 5.526103 7.338589 6.660534 4.587308 46 H 5.802901 6.868027 8.444695 6.372226 4.036908 47 H 5.371071 6.958175 8.858630 7.544332 5.157841 48 H 6.700411 8.105636 9.917239 8.081448 5.697070 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490492 6.392860 6.056015 4.762065 4.404353 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507925787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2864 882. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2411 2233. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000145 0.000000607 0.000000384 2 9 0.000000345 0.000001097 0.000000706 3 9 -0.000000430 0.000000429 -0.000000040 4 8 -0.000000121 -0.000000048 -0.000000062 5 7 0.000000786 -0.000000265 0.000000543 6 7 0.000000663 -0.000000528 0.000000242 7 7 0.000001013 -0.000000491 0.000000397 8 7 0.000000125 -0.000000143 0.000000057 9 7 -0.000000384 -0.000002144 -0.000001107 10 6 0.000000853 -0.000000807 0.000000320 11 6 0.000000749 -0.000000043 0.000000487 12 6 0.000000610 0.000000270 0.000000281 13 6 0.000000168 0.000000196 0.000000341 14 6 -0.000000069 0.000000607 0.000000098 15 6 -0.000000697 0.000000856 -0.000000059 16 6 -0.000000632 0.000000578 -0.000000001 17 6 0.000000008 0.000000235 -0.000000060 18 6 -0.000000263 -0.000000079 0.000000032 19 6 -0.000000570 -0.000001625 -0.000001138 20 6 -0.000000206 -0.000000472 -0.000000453 21 6 -0.000000052 -0.000000757 -0.000000363 22 6 -0.000000161 -0.000001097 -0.000000569 23 6 -0.000000207 -0.000001418 -0.000000711 24 6 -0.000000470 -0.000001154 -0.000000712 25 6 -0.000000442 -0.000000689 -0.000000541 26 6 -0.000000006 0.000000565 0.000000171 27 6 -0.000000066 0.000000347 -0.000000044 28 6 -0.000000259 0.000000682 -0.000000020 29 6 0.000000003 0.000000929 0.000000404 30 6 0.000000153 0.000001121 0.000000571 31 6 -0.000000035 0.000001029 0.000000352 32 1 0.000000991 -0.000001123 0.000000195 33 1 0.000000917 0.000000250 0.000000691 34 1 -0.000000210 -0.000000061 -0.000000180 35 1 0.000000000 0.000001021 0.000000353 36 1 -0.000000013 0.000000223 0.000000001 37 1 0.000000095 -0.000000574 -0.000000155 38 1 -0.000000043 -0.000001261 -0.000000544 39 1 -0.000000607 -0.000001324 -0.000000961 40 1 -0.000000466 -0.000000636 -0.000000581 41 1 -0.000000334 0.000000112 -0.000000114 42 1 -0.000000095 0.000001116 0.000000419 43 1 0.000000241 0.000001424 0.000000750 44 1 0.000000550 0.000000440 0.000000631 45 1 0.000000481 0.000000031 0.000000343 46 1 -0.000000692 0.000000548 -0.000000251 47 1 -0.000000734 0.000001026 -0.000000071 48 1 -0.000000635 0.000001000 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000052 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -3.05D-11 DEPred=-1.91D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.98597436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 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-0.00000 0.01508 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.176115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111587 11.204810 5.090110 6 7 0 2.123541 10.932240 5.938793 7 7 0 2.689375 12.625404 4.551744 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765745 4.211903 11.969811 10 6 0 3.042732 11.808909 5.576659 11 6 0 1.465901 12.211273 4.272133 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366640 7.119362 3.456405 16 6 0 -1.476257 7.894441 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691933 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359787 10.059215 22 6 0 0.815425 5.786062 10.908555 23 6 0 2.015123 5.281617 10.386991 24 6 0 2.268607 5.359692 9.011271 25 6 0 1.327920 5.932783 8.170686 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864033 6.076393 33 1 0 0.809915 12.608171 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733969 7.070129 8.957614 37 1 0 -1.029346 6.766348 10.479662 38 1 0 0.623670 5.733458 11.974788 39 1 0 3.196923 4.969033 8.608388 40 1 0 1.518715 5.986871 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486055 6.498851 3.638390 47 1 0 -2.261371 6.517980 3.635953 48 1 0 -1.366073 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441707 3.878010 5.595186 2.844825 0.000000 6 N 5.932556 5.178542 6.183399 3.081118 1.348558 7 N 7.627050 5.317501 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375933 9 N 9.342716 12.683192 13.134189 9.003074 10.162460 10 C 7.212737 5.836308 6.158337 4.061085 2.081102 11 C 6.590342 4.010532 5.247917 3.810310 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805991 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347049 8.769555 4.067627 5.338466 19 C 8.183046 11.567435 12.235307 7.969154 9.163715 20 C 3.979620 7.630072 9.466302 4.743875 6.049291 21 C 4.695144 8.722177 10.823921 6.068075 7.047830 22 C 6.069150 9.946561 11.619022 6.954019 7.956434 23 C 6.759137 10.210594 11.197447 6.756146 7.997346 24 C 6.292587 9.301212 9.891620 5.598230 7.132994 25 C 4.977818 7.982351 8.955252 4.460295 6.109911 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000489 6.911409 6.799198 4.784350 3.123217 33 H 6.770911 3.402651 5.061325 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735079 11.356063 6.572390 7.302795 38 H 6.765739 10.809869 12.668629 7.976315 8.807528 39 H 7.118185 9.739655 9.728016 5.785083 7.457333 40 H 4.922086 7.360933 7.943741 3.609381 5.608154 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146275 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765600 2.718808 2.043683 46 H 4.204255 4.648603 5.471177 2.622917 5.177452 47 H 3.462100 4.386235 6.569880 3.940318 5.954645 48 H 4.608885 3.467645 4.877599 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177850 11.268243 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955383 0.000000 11 C 2.201402 1.321580 5.663892 11.337259 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293311 4.409499 2.965170 10.001242 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712076 6.427648 1.304425 8.888074 5.983160 17 C 6.031010 8.037039 2.305437 7.755986 7.346725 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245449 10.393311 6.482126 1.162500 9.107788 20 C 5.632262 7.869112 2.461145 5.389698 6.856532 21 C 6.549681 8.800982 3.730701 4.829858 7.730486 22 C 7.272747 9.523515 4.875030 3.508366 8.346538 23 C 7.192201 9.404038 5.085669 2.591194 8.173177 24 C 6.365097 8.535514 4.248330 3.508818 7.347669 25 C 5.532533 7.729261 2.867771 4.830918 6.648189 26 C 4.016761 4.363156 4.421263 11.334529 4.646427 27 C 4.388664 4.473573 5.177136 11.499834 4.768888 28 C 5.472385 5.046934 6.526385 12.812882 5.613630 29 C 6.164079 5.500204 7.201683 13.904157 6.285843 30 C 5.905938 5.406414 6.683359 13.777530 6.192898 31 C 4.901069 4.857244 5.358594 12.559020 5.422566 32 H 2.100242 2.150325 6.358954 9.661402 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320554 10.940878 6.138146 36 H 6.901057 8.926670 3.349461 7.712915 8.201047 37 H 6.922055 9.126754 4.072060 5.633705 8.127034 38 H 8.106182 10.337681 5.833589 3.491102 9.148718 39 H 6.621081 8.679515 4.888204 3.492273 7.483252 40 H 5.116828 7.208215 2.520876 5.645222 6.209171 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111251 6.225436 8.275001 14.905524 7.110297 43 H 6.702894 6.075385 7.445077 14.691177 6.961552 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208582 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663778 47 H 6.634471 7.915123 3.468624 10.540271 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669197 18 C 6.670125 4.379779 4.263668 3.667413 4.342863 19 C 10.375933 8.958924 8.918262 8.913416 9.256381 20 C 7.387260 5.359607 5.275726 4.929671 5.473853 21 C 8.380388 6.405425 6.522586 6.142144 6.763099 22 C 9.260051 7.483844 7.588119 7.339695 7.878683 23 C 9.258146 7.670875 7.619601 7.537170 7.927588 24 C 8.369464 6.824731 6.587477 6.593314 6.867896 25 C 7.391697 5.626496 5.332375 5.231774 5.558154 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659675 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099621 8.346829 8.550958 8.270923 8.856914 39 H 8.616819 7.279891 6.927658 7.069041 7.210613 40 H 6.838834 5.136521 4.613808 4.607241 4.787294 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995475 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769540 7.948966 7.063353 8.907654 7.160200 33 H 5.721094 7.615806 7.214210 11.288827 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261976 4.330403 9.796655 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862877 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132749 5.001088 9.872144 6.121533 45 H 2.554505 3.921225 3.532263 8.118606 4.475733 46 H 2.763839 4.791491 4.182293 8.565369 5.077943 47 H 2.689288 4.480346 4.393032 9.430390 5.579093 48 H 3.434350 5.703661 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069750 9.021349 7.911978 6.702070 27 C 8.692674 9.599129 9.350888 8.127889 7.044128 28 C 10.075428 10.982002 10.709318 9.464467 8.405334 29 C 10.838697 11.844923 11.698455 10.508237 9.367747 30 C 10.322951 11.429224 11.445689 10.350143 9.120505 31 C 8.969670 10.099874 10.177889 9.134796 7.873263 32 H 7.943716 8.392717 8.114931 7.343039 6.834450 33 H 9.099049 10.063891 10.120567 9.215952 8.157968 34 H 5.100228 5.994691 5.839508 4.721672 3.527329 35 H 6.800813 8.069978 8.397360 7.540807 6.166301 36 H 2.928260 4.248905 5.272169 5.287177 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380570 6.398140 42 H 11.915966 12.911132 12.735729 11.524924 10.406446 43 H 11.054724 12.213198 12.312599 11.262882 10.000601 44 H 7.088356 8.245442 8.554776 7.776734 6.540901 45 H 5.419375 6.517943 6.812131 6.091202 4.901684 46 H 6.433014 7.420055 7.299395 6.144404 4.914534 47 H 6.774087 7.930518 8.086625 7.124351 5.812854 48 H 7.825884 8.928167 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178349 7.192352 33 H 3.149597 3.674744 4.083367 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518850 38 H 10.049178 10.624138 12.009234 12.842788 12.380982 39 H 8.133343 8.164116 9.446249 10.582461 10.566448 40 H 5.880834 6.106262 7.444981 8.456433 8.301205 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732265 5.437749 5.220765 47 H 4.003937 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765313 3.473882 0.000000 36 H 7.851140 8.754379 8.538563 5.212289 5.205248 37 H 9.142108 8.406953 9.278359 5.630288 6.814950 38 H 11.035549 9.153118 10.906484 7.019331 8.938879 39 H 9.428650 7.389055 9.489427 5.009778 8.078515 40 H 7.113412 6.462116 7.567510 2.739427 5.624332 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958002 4.839485 6.929729 6.060679 43 H 2.135774 7.981628 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763602 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081896 7.314872 5.415137 42 H 11.087599 12.242177 13.914307 11.557609 9.474966 43 H 9.723906 11.167453 13.133741 11.531385 9.223011 44 H 6.023364 7.103456 9.054748 8.290133 6.096466 45 H 4.826319 5.526144 7.338613 6.660493 4.587259 46 H 5.802898 6.868022 8.444694 6.372248 4.036934 47 H 5.371061 6.958155 8.858617 7.544356 5.157871 48 H 6.700405 8.105633 9.917239 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509633741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000016 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2953 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3135 745. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000097 0.000000728 0.000000158 2 9 0.000000326 0.000001112 0.000000635 3 9 -0.000000335 0.000000429 -0.000000120 4 8 -0.000000158 -0.000000009 -0.000000128 5 7 0.000000560 -0.000000022 0.000000255 6 7 0.000000763 -0.000000630 0.000000271 7 7 0.000000976 -0.000000503 0.000000555 8 7 -0.000000460 0.000000207 -0.000000293 9 7 -0.000000438 -0.000002100 -0.000001147 10 6 0.000000966 -0.000000659 0.000000220 11 6 0.000001007 -0.000000100 0.000000561 12 6 0.000000361 0.000000093 0.000000472 13 6 -0.000000083 0.000000431 -0.000000002 14 6 -0.000000248 0.000000687 0.000000227 15 6 -0.000000540 0.000000801 -0.000000066 16 6 0.000000230 0.000000310 0.000000148 17 6 -0.000000127 0.000000218 0.000000148 18 6 -0.000000017 -0.000000115 -0.000000263 19 6 -0.000000497 -0.000001710 -0.000001080 20 6 -0.000000199 -0.000000555 -0.000000292 21 6 -0.000000072 -0.000000682 -0.000000257 22 6 0.000000029 -0.000001174 -0.000000565 23 6 -0.000000352 -0.000001328 -0.000000750 24 6 -0.000000478 -0.000001188 -0.000000681 25 6 -0.000000318 -0.000000832 -0.000000597 26 6 0.000000019 0.000000565 0.000000243 27 6 -0.000000312 0.000000445 0.000000143 28 6 -0.000000172 0.000000527 0.000000222 29 6 -0.000000112 0.000001005 0.000000302 30 6 0.000000067 0.000001157 0.000000555 31 6 0.000000309 0.000000837 0.000000608 32 1 0.000000949 -0.000001094 0.000000193 33 1 0.000000879 0.000000190 0.000000695 34 1 -0.000000113 -0.000000187 -0.000000145 35 1 -0.000000024 0.000000847 0.000000380 36 1 -0.000000019 0.000000183 0.000000174 37 1 0.000000056 -0.000000486 -0.000000168 38 1 -0.000000032 -0.000001222 -0.000000557 39 1 -0.000000652 -0.000001347 -0.000000965 40 1 -0.000000540 -0.000000607 -0.000000604 41 1 -0.000000271 0.000000103 -0.000000186 42 1 -0.000000091 0.000001130 0.000000374 43 1 0.000000227 0.000001438 0.000000730 44 1 0.000000695 0.000000470 0.000000592 45 1 0.000000527 0.000000046 0.000000358 46 1 -0.000000801 0.000000551 -0.000000291 47 1 -0.000000750 0.000001033 -0.000000077 48 1 -0.000000638 0.000001009 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000052 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.00D-11 DEPred=-1.18D-11 R=-8.51D-01 Trust test=-8.51D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.12640657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54226 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 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0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.236497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964510 7.976955 6.695878 2 9 0 -1.993772 10.815505 2.800089 3 9 0 2.388019 9.358662 -0.035167 4 8 0 1.080973 8.426203 4.480685 5 7 0 1.111577 11.204817 5.090111 6 7 0 2.123531 10.932251 5.938795 7 7 0 2.689357 12.625422 4.551750 8 7 0 -0.489881 7.380820 6.490541 9 7 0 3.765739 4.211883 11.969805 10 6 0 3.042717 11.808928 5.576664 11 6 0 1.465886 12.211283 4.272136 12 6 0 -0.110289 10.434040 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343189 4.379382 15 6 0 -1.366630 7.119356 3.456404 16 6 0 -1.476254 7.894438 5.808788 17 6 0 -2.183979 7.277416 8.050792 18 6 0 -0.864776 7.031655 7.769281 19 6 0 2.980457 4.691917 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115438 6.359823 10.059219 22 6 0 0.815444 5.786094 10.908558 23 6 0 2.015121 5.281606 10.386987 24 6 0 2.268587 5.359645 9.011262 25 6 0 1.327902 5.932741 8.170678 26 6 0 0.069556 9.646427 2.735330 27 6 0 1.185959 9.288727 1.978982 28 6 0 1.300809 9.718927 0.666422 29 6 0 0.337353 10.504869 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438529 2.108584 32 1 0 4.000716 11.864057 6.076401 33 1 0 0.809899 12.608178 3.509861 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977879 4.142839 36 1 0 -2.733962 7.070138 8.957619 37 1 0 -1.029308 6.766419 10.479670 38 1 0 0.623704 5.733519 11.974795 39 1 0 3.196887 4.968954 8.608373 40 1 0 1.518683 5.986802 7.104731 41 1 0 1.958581 8.674423 2.424223 42 1 0 0.461083 10.822339 -0.974527 43 1 0 -1.567674 11.481681 0.370861 44 1 0 -0.941771 11.084258 4.839886 45 1 0 -0.250792 10.109815 6.149149 46 1 0 -0.486045 6.498847 3.638393 47 1 0 -2.261360 6.517973 3.635949 48 1 0 -1.366059 7.427752 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916998 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634095 4.241135 4.792783 0.000000 5 N 5.441698 3.878010 5.595183 2.844826 0.000000 6 N 5.932547 5.178541 6.183394 3.081119 1.348558 7 N 7.627040 5.317500 5.639356 4.497265 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375937 9 N 9.342715 12.683197 13.134184 9.003076 10.162475 10 C 7.212727 5.836307 6.158335 4.061088 2.081102 11 C 6.590332 4.010531 5.247918 3.810313 1.344467 12 C 4.083885 3.009822 5.825650 2.419679 1.444906 13 C 4.031207 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712532 3.805992 5.594904 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920372 18 C 2.540604 6.347048 8.769553 4.067624 5.338465 19 C 8.183045 11.567439 12.235303 7.969155 9.163729 20 C 3.979620 7.630073 9.466298 4.743873 6.049294 21 C 4.695145 8.722168 10.823907 6.068061 7.047806 22 C 6.069151 9.946554 11.619009 6.954008 7.956418 23 C 6.759136 10.210596 11.197443 6.756147 7.997357 24 C 6.292585 9.301225 9.891627 5.598243 7.133031 25 C 4.977816 7.982364 8.955260 4.460311 6.109949 26 C 5.261049 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654594 28 C 7.588264 4.075449 1.343147 4.033369 4.670407 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684737 3.674166 32 H 8.000480 6.911408 6.799195 4.784355 3.123217 33 H 6.770901 3.402649 5.061328 4.301732 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242186 35 H 2.843760 2.286313 6.225413 3.355366 4.110843 36 H 2.447640 7.245055 10.599162 6.036189 6.844075 37 H 4.418992 8.735059 11.356041 6.572366 7.302747 38 H 6.765741 10.809857 12.668610 7.976298 8.807497 39 H 7.118183 9.739675 9.728032 5.785108 7.457391 40 H 4.922082 7.360955 7.943761 3.609416 5.608218 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111404 43 H 7.364787 2.554701 4.507724 5.765581 5.433816 44 H 4.146264 2.310780 6.150718 3.359431 2.072049 45 H 3.494606 3.840856 6.765598 2.718808 2.043684 46 H 4.204261 4.648605 5.471181 2.622918 5.177454 47 H 3.462111 4.386234 6.569881 3.940319 5.954645 48 H 4.608892 3.467646 4.877598 3.358654 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443761 6.432131 0.000000 9 N 9.177869 11.268264 7.627240 0.000000 10 C 1.320834 1.357194 5.737818 9.955405 0.000000 11 C 2.201402 1.321580 5.663896 11.337276 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357249 6.777162 16 C 4.712077 6.427648 1.304424 8.888072 5.983161 17 C 6.031003 8.037030 2.305437 7.755984 7.346717 18 C 5.243597 7.367129 1.377548 6.858366 6.549688 19 C 8.245466 10.393329 6.482125 1.162500 9.107808 20 C 5.632266 7.869116 2.461145 5.389697 6.856537 21 C 6.549655 8.800955 3.730698 4.829857 7.730458 22 C 7.272728 9.523495 4.875028 3.508365 8.346518 23 C 7.192215 9.404052 5.085668 2.591194 8.173193 24 C 6.365142 8.535561 4.248333 3.508817 7.347720 25 C 5.532579 7.729306 2.867774 4.830918 6.648238 26 C 4.016759 4.363158 4.421262 11.334530 4.646427 27 C 4.388660 4.473575 5.177134 11.499833 4.768887 28 C 5.472381 5.046935 6.526384 12.812879 5.613629 29 C 6.164075 5.500204 7.201682 13.904156 6.285841 30 C 5.905936 5.406413 6.683359 13.777531 6.192896 31 C 4.901067 4.857244 5.358595 12.559022 5.422565 32 H 2.100242 2.150325 6.358961 9.661428 1.081913 33 H 3.230183 2.148998 6.156229 12.280285 3.145784 34 H 3.255722 5.040983 1.904534 8.155327 4.397427 35 H 5.083013 6.122875 3.320553 10.940878 6.138149 36 H 6.901047 8.926659 3.349461 7.712911 8.201037 37 H 6.922001 9.126698 4.072054 5.633706 8.126977 38 H 8.106146 10.337642 5.833585 3.491101 9.148678 39 H 6.621152 8.679590 4.888207 3.492273 7.483333 40 H 5.116905 7.208291 2.520882 5.645223 6.209252 41 H 4.180576 4.546515 4.919688 10.691035 4.575845 42 H 7.111247 6.225435 8.275000 14.905522 7.110295 43 H 6.702892 6.075383 7.445077 14.691179 6.961550 44 H 3.259875 3.955161 4.079745 10.964759 4.116326 45 H 2.521520 4.186220 2.760638 9.208592 3.749924 46 H 5.635318 6.960769 2.985404 9.629137 6.663783 47 H 6.634473 7.915126 3.468622 10.540263 7.739109 48 H 6.076570 6.932350 4.175689 11.318293 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380382 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883561 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207135 4.782701 4.811484 3.912242 4.669202 18 C 6.670124 4.379777 4.263666 3.667412 4.342863 19 C 10.375947 8.958932 8.918265 8.913415 9.256373 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380364 6.405406 6.522573 6.142140 6.763101 22 C 9.260034 7.483830 7.588110 7.339692 7.878682 23 C 9.258157 7.670881 7.619603 7.537169 7.927581 24 C 8.369503 6.824757 6.587491 6.593316 6.867884 25 C 7.391736 5.626524 5.332390 5.231776 5.558142 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725353 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121834 5.092832 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586421 4.860491 5.904854 34 H 4.399754 2.662407 1.921862 2.469286 3.061161 35 H 4.898404 2.735574 2.167469 1.093475 2.153836 36 H 8.125506 5.740495 5.870765 4.948529 5.668808 37 H 8.625893 6.561941 6.816655 6.309081 7.040215 38 H 10.099587 8.346804 8.550942 8.270918 8.856916 39 H 8.616882 7.279931 6.927681 7.069045 7.210597 40 H 6.838899 5.136568 4.613837 4.607245 4.787274 41 H 4.020810 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995473 5.073766 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069892 4.220414 2.783239 2.168477 1.092511 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025660 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203220 4.267185 1.428694 2.798504 24 C 5.541196 4.942235 3.762459 2.451105 2.423843 25 C 4.158133 3.762423 2.485270 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983945 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958865 12.718919 9.087940 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948958 7.063354 8.907677 7.160206 33 H 5.721093 7.615798 7.214208 11.288840 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767669 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603780 2.939297 37 H 4.825902 2.737486 2.728302 4.581502 2.162680 38 H 6.862874 5.066014 4.646190 2.674068 3.406717 39 H 6.183396 5.881633 4.632054 2.674494 3.407322 40 H 3.779972 4.033660 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050831 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376298 5.132742 5.001087 9.872153 6.121535 45 H 2.554505 3.921216 3.532262 8.118615 4.475736 46 H 2.763839 4.791494 4.182291 8.565358 5.077938 47 H 2.689290 4.480355 4.393034 9.430383 5.579092 48 H 3.434350 5.703665 5.399135 10.233645 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029654 9.069740 9.021349 7.911989 6.702083 27 C 8.692661 9.599117 9.350886 8.127898 7.044139 28 C 10.075414 10.981990 10.709315 9.464475 8.405343 29 C 10.838685 11.844912 11.698453 10.508246 9.367757 30 C 10.322941 11.429215 11.445689 10.350153 9.120516 31 C 8.969659 10.099866 10.177890 9.134807 7.873275 32 H 7.943687 8.392696 8.114949 7.343096 6.834503 33 H 9.099026 10.063875 10.120577 9.215987 8.158002 34 H 5.100216 5.994681 5.839508 4.721684 3.527344 35 H 6.800809 8.069975 8.397360 7.540810 6.166304 36 H 2.928265 4.248907 5.272165 5.287169 4.290884 37 H 1.085016 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084757 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243307 9.035107 8.655635 7.380579 6.398150 42 H 11.915955 12.911121 12.735727 11.524933 10.406455 43 H 11.054714 12.213190 12.312600 11.262892 10.000612 44 H 7.088339 8.245431 8.554782 7.776758 6.540926 45 H 5.419355 6.517929 6.812138 6.091230 4.901714 46 H 6.433015 7.420053 7.299385 6.144387 4.914518 47 H 6.774097 7.930524 8.086619 7.124334 5.812837 48 H 7.825884 8.928165 8.927557 7.815992 6.534526 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598573 6.415524 7.178347 7.192350 33 H 3.149599 3.674747 4.083370 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024597 9.210831 37 H 8.335272 9.139538 10.509358 11.159035 10.518829 38 H 10.049162 10.624120 12.009216 12.842771 12.380966 39 H 8.133363 8.164135 9.446267 10.582479 10.566466 40 H 5.880858 6.106285 7.445002 8.456453 8.301226 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651393 4.732269 5.437752 5.220768 47 H 4.003937 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028788 4.975167 0.000000 35 H 2.829672 7.117554 4.765315 3.473883 0.000000 36 H 7.851138 8.754368 8.538554 5.212286 5.205248 37 H 9.142087 8.406892 9.278312 5.630267 6.814942 38 H 11.035534 9.153074 10.906453 7.019316 8.938874 39 H 9.428669 7.389146 9.489483 5.009800 8.078521 40 H 7.113434 6.462204 7.567568 2.739461 5.624338 41 H 3.368912 5.261414 4.239399 3.170840 4.520489 42 H 3.389608 7.957999 4.839486 6.929728 6.060681 43 H 2.135774 7.981626 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025013 46 H 4.245931 7.406779 6.246592 2.638696 3.062198 47 H 4.424134 8.587783 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736323 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305370 0.000000 38 H 4.707847 2.456569 0.000000 39 H 6.301739 4.959169 4.305651 0.000000 40 H 4.763590 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801034 10.081878 7.314891 5.415162 42 H 11.087598 12.242156 13.914291 11.557626 9.474985 43 H 9.723905 11.167432 13.133727 11.531403 9.223030 44 H 6.023357 7.103419 9.054725 8.290171 6.096508 45 H 4.826310 5.526102 7.338588 6.660535 4.587310 46 H 5.802901 6.868028 8.444695 6.372226 4.036907 47 H 5.371071 6.958175 8.858630 7.544331 5.157840 48 H 6.700411 8.105636 9.917239 8.081448 5.697070 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392860 6.056015 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508259903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000017 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2789 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000121 0.000000612 0.000000383 2 9 0.000000330 0.000001105 0.000000704 3 9 -0.000000432 0.000000430 -0.000000037 4 8 -0.000000107 -0.000000043 -0.000000070 5 7 0.000000782 -0.000000254 0.000000527 6 7 0.000000669 -0.000000531 0.000000235 7 7 0.000001027 -0.000000470 0.000000400 8 7 0.000000116 -0.000000141 0.000000068 9 7 -0.000000408 -0.000002128 -0.000001129 10 6 0.000000842 -0.000000822 0.000000327 11 6 0.000000753 -0.000000068 0.000000498 12 6 0.000000599 0.000000261 0.000000295 13 6 0.000000165 0.000000232 0.000000337 14 6 -0.000000084 0.000000600 0.000000094 15 6 -0.000000682 0.000000849 -0.000000060 16 6 -0.000000591 0.000000568 0.000000021 17 6 0.000000024 0.000000225 -0.000000050 18 6 -0.000000278 -0.000000073 0.000000021 19 6 -0.000000421 -0.000001719 -0.000001007 20 6 -0.000000220 -0.000000474 -0.000000448 21 6 -0.000000078 -0.000000734 -0.000000373 22 6 -0.000000251 -0.000001058 -0.000000543 23 6 -0.000000233 -0.000001401 -0.000000729 24 6 -0.000000458 -0.000001145 -0.000000823 25 6 -0.000000453 -0.000000687 -0.000000564 26 6 -0.000000007 0.000000554 0.000000203 27 6 -0.000000049 0.000000342 -0.000000055 28 6 -0.000000258 0.000000682 -0.000000018 29 6 -0.000000008 0.000000928 0.000000408 30 6 0.000000160 0.000001123 0.000000548 31 6 -0.000000032 0.000001043 0.000000347 32 1 0.000000995 -0.000001121 0.000000195 33 1 0.000000905 0.000000254 0.000000676 34 1 -0.000000215 -0.000000068 -0.000000173 35 1 -0.000000011 0.000001013 0.000000352 36 1 0.000000001 0.000000226 -0.000000012 37 1 0.000000105 -0.000000577 -0.000000163 38 1 -0.000000043 -0.000001265 -0.000000525 39 1 -0.000000590 -0.000001329 -0.000000964 40 1 -0.000000470 -0.000000630 -0.000000574 41 1 -0.000000327 0.000000108 -0.000000117 42 1 -0.000000097 0.000001115 0.000000425 43 1 0.000000244 0.000001422 0.000000753 44 1 0.000000557 0.000000444 0.000000625 45 1 0.000000485 0.000000024 0.000000344 46 1 -0.000000698 0.000000548 -0.000000253 47 1 -0.000000738 0.000001028 -0.000000069 48 1 -0.000000636 0.000001004 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000051 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 4.37D-11 DEPred=-1.24D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.80873839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.121005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815513 2.800094 3 9 0 2.388008 9.358653 -0.035176 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123540 10.932240 5.938794 7 7 0 2.689374 12.625404 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765745 4.211902 11.969811 10 6 0 3.042731 11.808910 5.576659 11 6 0 1.465901 12.211273 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476257 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691933 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115458 6.359789 10.059215 22 6 0 0.815426 5.786064 10.908555 23 6 0 2.015123 5.281617 10.386991 24 6 0 2.268606 5.359689 9.011271 25 6 0 1.327919 5.932781 8.170686 26 6 0 0.069554 9.646427 2.735328 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864034 6.076394 33 1 0 0.809914 12.608171 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029344 6.766352 10.479663 38 1 0 0.623671 5.733461 11.974789 39 1 0 3.196921 4.969029 8.608387 40 1 0 1.518714 5.986867 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 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6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567435 12.235306 7.969154 9.163716 20 C 3.979620 7.630072 9.466302 4.743874 6.049291 21 C 4.695144 8.722177 10.823920 6.068074 7.047828 22 C 6.069150 9.946561 11.619021 6.954019 7.956433 23 C 6.759137 10.210594 11.197447 6.756146 7.997346 24 C 6.292587 9.301213 9.891620 5.598230 7.132996 25 C 4.977818 7.982351 8.955253 4.460296 6.109913 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703925 31 C 5.602605 1.352604 4.066225 3.684738 3.674168 32 H 8.000489 6.911409 6.799198 4.784350 3.123217 33 H 6.770911 3.402651 5.061325 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245056 10.599163 6.036192 6.844083 37 H 4.418989 8.735078 11.356062 6.572389 7.302793 38 H 6.765739 10.809868 12.668628 7.976314 8.807526 39 H 7.118185 9.739656 9.728017 5.785084 7.457336 40 H 4.922086 7.360934 7.943742 3.609383 5.608157 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433818 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765600 2.718808 2.043683 46 H 4.204256 4.648603 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877599 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177851 11.268243 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955384 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293311 4.409499 2.965170 10.001242 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712076 6.427648 1.304425 8.888073 5.983160 17 C 6.031009 8.037038 2.305437 7.755986 7.346724 18 C 5.243597 7.367129 1.377548 6.858367 6.549687 19 C 8.245449 10.393311 6.482126 1.162500 9.107788 20 C 5.632262 7.869112 2.461145 5.389698 6.856532 21 C 6.549679 8.800980 3.730700 4.829857 7.730484 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192201 9.404038 5.085669 2.591194 8.173177 24 C 6.365099 8.535516 4.248331 3.508817 7.347671 25 C 5.532535 7.729263 2.867771 4.830918 6.648191 26 C 4.016761 4.363156 4.421263 11.334529 4.646427 27 C 4.388664 4.473573 5.177136 11.499834 4.768887 28 C 5.472385 5.046933 6.526385 12.812881 5.613630 29 C 6.164079 5.500204 7.201683 13.904156 6.285843 30 C 5.905938 5.406414 6.683359 13.777529 6.192898 31 C 4.901069 4.857244 5.358595 12.559019 5.422566 32 H 2.100242 2.150325 6.358955 9.661403 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255716 5.040974 1.904534 8.155326 4.397419 35 H 5.083010 6.122872 3.320554 10.940878 6.138146 36 H 6.901056 8.926669 3.349461 7.712915 8.201046 37 H 6.922052 9.126751 4.072059 5.633705 8.127031 38 H 8.106179 10.337678 5.833588 3.491102 9.148715 39 H 6.621084 8.679518 4.888204 3.492273 7.483256 40 H 5.116832 7.208219 2.520876 5.645222 6.209175 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111251 6.225435 8.275001 14.905523 7.110297 43 H 6.702894 6.075385 7.445077 14.691177 6.961552 44 H 3.259876 3.955163 4.079742 10.964749 4.116327 45 H 2.521520 4.186220 2.760633 9.208582 3.749924 46 H 5.635316 6.960763 2.985410 9.629148 6.663778 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669198 18 C 6.670125 4.379779 4.263667 3.667413 4.342863 19 C 10.375933 8.958924 8.918262 8.913416 9.256380 20 C 7.387260 5.359607 5.275726 4.929671 5.473853 21 C 8.380387 6.405424 6.522585 6.142143 6.763099 22 C 9.260050 7.483843 7.588119 7.339695 7.878683 23 C 9.258146 7.670875 7.619601 7.537170 7.927587 24 C 8.369466 6.824732 6.587478 6.593314 6.867895 25 C 7.391699 5.626498 5.332375 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619714 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668803 37 H 8.625940 6.561978 6.816677 6.309088 7.040209 38 H 10.099619 8.346827 8.550957 8.270922 8.856914 39 H 8.616822 7.279892 6.927659 7.069041 7.210612 40 H 6.838837 5.136523 4.613810 4.607241 4.787293 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715849 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451105 2.423843 25 C 4.158132 3.762427 2.485271 3.716503 1.401838 26 C 3.860718 6.240577 5.748974 10.280307 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853192 6.606902 11.479460 7.760304 32 H 6.769540 7.948965 7.063353 8.907654 7.160200 33 H 5.721094 7.615806 7.214210 11.288827 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261976 4.330403 9.796654 5.699580 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872144 6.121533 45 H 2.554505 3.921224 3.532263 8.118606 4.475733 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021349 7.911978 6.702071 27 C 8.692673 9.599129 9.350888 8.127889 7.044129 28 C 10.075427 10.982002 10.709318 9.464467 8.405335 29 C 10.838697 11.844922 11.698455 10.508238 9.367747 30 C 10.322951 11.429223 11.445689 10.350143 9.120506 31 C 8.969669 10.099874 10.177889 9.134797 7.873264 32 H 7.943714 8.392715 8.114931 7.343042 6.834453 33 H 9.099048 10.063890 10.120567 9.215954 8.157970 34 H 5.100227 5.994690 5.839508 4.721672 3.527330 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035119 8.655638 7.380570 6.398140 42 H 11.915966 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262882 10.000601 44 H 7.088355 8.245442 8.554776 7.776735 6.540902 45 H 5.419374 6.517942 6.812131 6.091203 4.901685 46 H 6.433015 7.420055 7.299394 6.144403 4.914533 47 H 6.774087 7.930518 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927565 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178348 7.192352 33 H 3.149597 3.674744 4.083367 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335294 9.139560 10.509379 11.159055 10.518849 38 H 10.049177 10.624137 12.009233 12.842787 12.380981 39 H 8.133344 8.164117 9.446250 10.582462 10.566449 40 H 5.880835 6.106263 7.444982 8.456434 8.301206 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051897 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220765 47 H 4.003937 4.722989 5.635002 5.956013 5.401826 48 H 2.662819 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028780 4.975162 0.000000 35 H 2.829669 7.117551 4.765313 3.473882 0.000000 36 H 7.851140 8.754378 8.538563 5.212289 5.205248 37 H 9.142107 8.406949 9.278356 5.630287 6.814950 38 H 11.035548 9.153115 10.906482 7.019330 8.938878 39 H 9.428651 7.389059 9.489430 5.009779 8.078516 40 H 7.113413 6.462121 7.567513 2.739429 5.624332 41 H 3.368912 5.261414 4.239395 3.170842 4.520487 42 H 3.389608 7.958002 4.839484 6.929729 6.060679 43 H 2.135774 7.981628 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556316 45 H 4.104641 4.599780 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587779 6.821958 3.869896 2.512087 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472512 0.000000 41 H 8.202377 8.801056 10.081895 7.314872 5.415138 42 H 11.087599 12.242176 13.914306 11.557610 9.474967 43 H 9.723906 11.167452 13.133740 11.531386 9.223012 44 H 6.023364 7.103454 9.054746 8.290134 6.096468 45 H 4.826319 5.526141 7.338611 6.660495 4.587262 46 H 5.802898 6.868023 8.444694 6.372247 4.036932 47 H 5.371061 6.958156 8.858618 7.544354 5.157869 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869917 5.981672 4.903237 4.822848 48 H 3.550731 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509774942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000016 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1614 1396. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000124 0.000000718 0.000000193 2 9 0.000000300 0.000001123 0.000000656 3 9 -0.000000353 0.000000431 -0.000000106 4 8 -0.000000153 -0.000000010 -0.000000145 5 7 0.000000641 -0.000000023 0.000000297 6 7 0.000000728 -0.000000587 0.000000205 7 7 0.000001005 -0.000000431 0.000000495 8 7 -0.000000390 0.000000161 -0.000000211 9 7 -0.000000470 -0.000002079 -0.000001176 10 6 0.000000941 -0.000000768 0.000000312 11 6 0.000000915 -0.000000155 0.000000563 12 6 0.000000386 0.000000136 0.000000471 13 6 -0.000000055 0.000000447 0.000000019 14 6 -0.000000231 0.000000675 0.000000169 15 6 -0.000000535 0.000000793 -0.000000068 16 6 0.000000188 0.000000334 0.000000135 17 6 -0.000000078 0.000000211 0.000000121 18 6 -0.000000073 -0.000000106 -0.000000249 19 6 -0.000000348 -0.000001803 -0.000000948 20 6 -0.000000206 -0.000000549 -0.000000288 21 6 -0.000000060 -0.000000687 -0.000000307 22 6 -0.000000055 -0.000001145 -0.000000548 23 6 -0.000000426 -0.000001280 -0.000000805 24 6 -0.000000465 -0.000001170 -0.000000769 25 6 -0.000000354 -0.000000813 -0.000000577 26 6 0.000000010 0.000000554 0.000000266 27 6 -0.000000287 0.000000438 0.000000115 28 6 -0.000000188 0.000000542 0.000000201 29 6 -0.000000107 0.000000994 0.000000328 30 6 0.000000096 0.000001154 0.000000523 31 6 0.000000311 0.000000841 0.000000576 32 1 0.000000970 -0.000001083 0.000000190 33 1 0.000000886 0.000000197 0.000000690 34 1 -0.000000124 -0.000000188 -0.000000137 35 1 -0.000000040 0.000000861 0.000000379 36 1 -0.000000007 0.000000188 0.000000148 37 1 0.000000057 -0.000000508 -0.000000166 38 1 -0.000000027 -0.000001247 -0.000000545 39 1 -0.000000624 -0.000001339 -0.000000953 40 1 -0.000000526 -0.000000595 -0.000000599 41 1 -0.000000273 0.000000099 -0.000000181 42 1 -0.000000094 0.000001127 0.000000384 43 1 0.000000227 0.000001437 0.000000738 44 1 0.000000685 0.000000464 0.000000588 45 1 0.000000521 0.000000037 0.000000360 46 1 -0.000000797 0.000000553 -0.000000287 47 1 -0.000000757 0.000001034 -0.000000071 48 1 -0.000000638 0.000001017 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000617 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 0.000000033 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.41D-11 DEPred=-1.12D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.15150904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 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2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 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D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-2.248447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976954 6.695878 2 9 0 -1.993770 10.815510 2.800092 3 9 0 2.388012 9.358655 -0.035172 4 8 0 1.080972 8.426200 4.480684 5 7 0 1.111583 11.204815 5.090110 6 7 0 2.123536 10.932248 5.938793 7 7 0 2.689365 12.625414 4.551745 8 7 0 -0.489882 7.380823 6.490543 9 7 0 3.765741 4.211890 11.969808 10 6 0 3.042725 11.808921 5.576660 11 6 0 1.465894 12.211279 4.272133 12 6 0 -0.110285 10.434041 5.116553 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343192 4.379383 15 6 0 -1.366635 7.119359 3.456405 16 6 0 -1.476255 7.894441 5.808790 17 6 0 -2.183981 7.277414 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980459 4.691923 11.259663 20 6 0 0.122771 6.436820 8.679322 21 6 0 -0.115450 6.359802 10.059217 22 6 0 0.815433 5.786074 10.908556 23 6 0 2.015122 5.281610 10.386989 24 6 0 2.268598 5.359670 9.011267 25 6 0 1.327912 5.932765 8.170683 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185956 9.288723 1.978979 28 6 0 1.300804 9.718923 0.666419 29 6 0 0.337349 10.504867 0.054685 30 6 0 -0.781143 10.868672 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000724 11.864048 6.076395 33 1 0 0.809906 12.608174 3.509858 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211441 8.977884 4.142841 36 1 0 -2.733965 7.070135 8.957617 37 1 0 -1.029330 6.766378 10.479666 38 1 0 0.623684 5.733482 11.974791 39 1 0 3.196907 4.968998 8.608381 40 1 0 1.518701 5.986841 7.104738 41 1 0 1.958577 8.674418 2.424219 42 1 0 0.461079 10.822337 -0.974528 43 1 0 -1.567675 11.481684 0.370863 44 1 0 -0.941767 11.084259 4.839888 45 1 0 -0.250788 10.109815 6.149149 46 1 0 -0.486050 6.498849 3.638393 47 1 0 -2.261365 6.517977 3.635952 48 1 0 -1.366065 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792784 0.000000 5 N 5.441702 3.878009 5.595184 2.844826 0.000000 6 N 5.932552 5.178541 6.183397 3.081119 1.348558 7 N 7.627045 5.317499 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683195 13.134186 9.003076 10.162470 10 C 7.212732 5.836307 6.158336 4.061087 2.081102 11 C 6.590337 4.010530 5.247918 3.810312 1.344467 12 C 4.083889 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712529 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920376 18 C 2.540604 6.347049 8.769553 4.067626 5.338467 19 C 8.183045 11.567438 12.235305 7.969156 9.163724 20 C 3.979620 7.630073 9.466300 4.743874 6.049294 21 C 4.695145 8.722174 10.823915 6.068069 7.047822 22 C 6.069151 9.946559 11.619016 6.954015 7.956430 23 C 6.759136 10.210596 11.197445 6.756147 7.997354 24 C 6.292586 9.301218 9.891622 5.598236 7.133013 25 C 4.977817 7.982357 8.955255 4.460302 6.109930 26 C 5.261050 2.372395 3.624049 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602604 1.352604 4.066224 3.684738 3.674166 32 H 8.000485 6.911407 6.799198 4.784354 3.123217 33 H 6.770905 3.402648 5.061327 4.301730 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447639 7.245056 10.599162 6.036190 6.844080 37 H 4.418990 8.735072 11.356053 6.572380 7.302777 38 H 6.765740 10.809865 12.668621 7.976308 8.807518 39 H 7.118184 9.739664 9.728022 5.785094 7.457361 40 H 4.922084 7.360942 7.943749 3.609396 5.608183 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433816 44 H 4.146269 2.310780 6.150719 3.359431 2.072050 45 H 3.494611 3.840856 6.765599 2.718808 2.043684 46 H 4.204258 4.648605 5.471179 2.622917 5.177453 47 H 3.462106 4.386235 6.569879 3.940318 5.954645 48 H 4.608889 3.467646 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432129 0.000000 9 N 9.177863 11.268257 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955398 0.000000 11 C 2.201402 1.321580 5.663895 11.337271 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734254 6.925861 3.169077 10.357252 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031007 8.037035 2.305437 7.755985 7.346722 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245460 10.393324 6.482126 1.162500 9.107802 20 C 5.632266 7.869116 2.461145 5.389698 6.856537 21 C 6.549673 8.800974 3.730700 4.829857 7.730477 22 C 7.272742 9.523510 4.875030 3.508366 8.346534 23 C 7.192211 9.404048 5.085669 2.591194 8.173188 24 C 6.365120 8.535538 4.248331 3.508817 7.347695 25 C 5.532556 7.729283 2.867772 4.830918 6.648213 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388662 4.473574 5.177135 11.499834 4.768888 28 C 5.472383 5.046935 6.526384 12.812881 5.613630 29 C 6.164077 5.500204 7.201682 13.904157 6.285842 30 C 5.905937 5.406413 6.683359 13.777531 6.192896 31 C 4.901068 4.857243 5.358595 12.559021 5.422565 32 H 2.100242 2.150325 6.358959 9.661420 1.081913 33 H 3.230183 2.148998 6.156227 12.280281 3.145784 34 H 3.255721 5.040980 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320554 10.940878 6.138148 36 H 6.901053 8.926665 3.349461 7.712913 8.201043 37 H 6.922035 9.126733 4.072057 5.633705 8.127013 38 H 8.106170 10.337668 5.833587 3.491101 9.148705 39 H 6.621116 8.679551 4.888205 3.492273 7.483291 40 H 5.116864 7.208250 2.520878 5.645223 6.209209 41 H 4.180579 4.546514 4.919688 10.691036 4.575846 42 H 7.111249 6.225435 8.275000 14.905523 7.110296 43 H 6.702892 6.075383 7.445077 14.691179 6.961550 44 H 3.259875 3.955162 4.079743 10.964755 4.116326 45 H 2.521520 4.186220 2.760636 9.208588 3.749924 46 H 5.635318 6.960766 2.985407 9.629142 6.663782 47 H 6.634473 7.915125 3.468623 10.540266 7.739109 48 H 6.076571 6.932349 4.175691 11.318297 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207140 4.782704 4.811486 3.912241 4.669200 18 C 6.670126 4.379778 4.263667 3.667412 4.342863 19 C 10.375943 8.958929 8.918264 8.913416 9.256376 20 C 7.387263 5.359609 5.275726 4.929671 5.473851 21 C 8.380380 6.405418 6.522581 6.142142 6.763100 22 C 9.260047 7.483839 7.588116 7.339694 7.878682 23 C 9.258154 7.670879 7.619602 7.537170 7.927584 24 C 8.369484 6.824743 6.587484 6.593315 6.867890 25 C 7.391716 5.626509 5.332382 5.231774 5.558147 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860490 5.904852 34 H 4.399752 2.662406 1.921862 2.469287 3.061163 35 H 4.898402 2.735573 2.167468 1.093475 2.153836 36 H 8.125511 5.740499 5.870766 4.948528 5.668805 37 H 8.625923 6.561965 6.816669 6.309086 7.040211 38 H 10.099609 8.346820 8.550952 8.270921 8.856914 39 H 8.616849 7.279909 6.927668 7.069043 7.210605 40 H 6.838864 5.136542 4.613821 4.607242 4.787285 41 H 4.020809 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073767 4.697688 5.095532 5.347043 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715849 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896950 11.845201 8.738797 29 C 6.573675 8.983946 8.545368 12.896817 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087940 31 C 4.528001 6.853192 6.606902 11.479462 7.760304 32 H 6.769542 7.948963 7.063355 8.907670 7.160206 33 H 5.721093 7.615802 7.214210 11.288836 8.079673 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825905 2.737482 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183395 5.881636 4.632054 2.674494 3.407322 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264160 9.745234 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614416 9.866039 44 H 3.376298 5.132745 5.001088 9.872149 6.121534 45 H 2.554505 3.921221 3.532263 8.118612 4.475736 46 H 2.763839 4.791492 4.182292 8.565362 5.077940 47 H 2.689289 4.480351 4.393033 9.430385 5.579092 48 H 3.434350 5.703663 5.399135 10.233648 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029662 9.069746 9.021350 7.911983 6.702076 27 C 8.692668 9.599124 9.350887 8.127893 7.044132 28 C 10.075422 10.981997 10.709317 9.464470 8.405338 29 C 10.838692 11.844918 11.698454 10.508241 9.367751 30 C 10.322947 11.429221 11.445690 10.350147 9.120510 31 C 8.969665 10.099871 10.177890 9.134801 7.873269 32 H 7.943707 8.392713 8.114944 7.343069 6.834477 33 H 9.099041 10.063887 10.120574 9.215970 8.157984 34 H 5.100223 5.994687 5.839508 4.721677 3.527336 35 H 6.800812 8.069977 8.397360 7.540809 6.166302 36 H 2.928262 4.248906 5.272167 5.287174 4.290888 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243314 9.035114 8.655636 7.380573 6.398144 42 H 11.915962 12.911127 12.735728 11.524928 10.406450 43 H 11.054720 12.213196 12.312600 11.262887 10.000606 44 H 7.088350 8.245439 8.554780 7.776745 6.540912 45 H 5.419368 6.517938 6.812136 6.091215 4.901698 46 H 6.433014 7.420053 7.299389 6.144395 4.914526 47 H 6.774091 7.930520 8.086622 7.124343 5.812846 48 H 7.825883 8.928165 8.927561 7.815998 6.534531 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415526 7.178348 7.192350 33 H 3.149597 3.674746 4.083369 4.072521 3.594071 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053813 4.100735 36 H 7.294784 8.305980 9.593717 10.024597 9.210831 37 H 8.335286 9.139551 10.509370 11.159048 10.518841 38 H 10.049172 10.624130 12.009226 12.842781 12.380976 39 H 8.133352 8.164124 9.446256 10.582468 10.566456 40 H 5.880844 6.106271 7.444989 8.456441 8.301214 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732267 5.437750 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851139 8.754374 8.538558 5.212288 5.205248 37 H 9.142100 8.406930 9.278340 5.630279 6.814947 38 H 11.035543 9.153104 10.906474 7.019325 8.938877 39 H 9.428658 7.389100 9.489454 5.009788 8.078518 40 H 7.113421 6.462158 7.567536 2.739441 5.624334 41 H 3.368912 5.261416 4.239398 3.170840 4.520487 42 H 3.389608 7.958001 4.839485 6.929728 6.060679 43 H 2.135774 7.981626 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642079 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406777 6.246589 2.638698 3.062198 47 H 4.424135 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725863 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305359 0.000000 38 H 4.707843 2.456568 0.000000 39 H 6.301744 4.959169 4.305651 0.000000 40 H 4.763597 4.300032 4.958091 2.472513 0.000000 41 H 8.202376 8.801047 10.081888 7.314879 5.415147 42 H 11.087598 12.242168 13.914300 11.557616 9.474974 43 H 9.723906 11.167445 13.133736 11.531393 9.223019 44 H 6.023360 7.103441 9.054739 8.290150 6.096484 45 H 4.826315 5.526127 7.338603 6.660512 4.587282 46 H 5.802899 6.868024 8.444693 6.372237 4.036921 47 H 5.371066 6.958164 8.858622 7.544344 5.157857 48 H 6.700408 8.105634 9.917238 8.081456 5.697078 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490490 6.392858 6.056014 4.762064 4.404352 47 H 4.891467 6.869915 5.981672 4.903237 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508485507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000004 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000001 0.000000657 0.000000289 2 9 0.000000313 0.000001115 0.000000685 3 9 -0.000000402 0.000000430 -0.000000069 4 8 -0.000000124 -0.000000027 -0.000000076 5 7 0.000000712 -0.000000191 0.000000412 6 7 0.000000716 -0.000000563 0.000000253 7 7 0.000000997 -0.000000487 0.000000451 8 7 -0.000000158 -0.000000014 -0.000000068 9 7 -0.000000465 -0.000002084 -0.000001178 10 6 0.000000879 -0.000000775 0.000000301 11 6 0.000000852 -0.000000063 0.000000536 12 6 0.000000505 0.000000184 0.000000371 13 6 0.000000081 0.000000313 0.000000205 14 6 -0.000000154 0.000000645 0.000000149 15 6 -0.000000617 0.000000829 -0.000000059 16 6 -0.000000192 0.000000461 0.000000085 17 6 -0.000000031 0.000000203 0.000000043 18 6 -0.000000158 -0.000000070 -0.000000104 19 6 -0.000000276 -0.000001830 -0.000000877 20 6 -0.000000213 -0.000000517 -0.000000361 21 6 -0.000000085 -0.000000709 -0.000000379 22 6 -0.000000233 -0.000001078 -0.000000527 23 6 -0.000000351 -0.000001325 -0.000000799 24 6 -0.000000451 -0.000001142 -0.000000869 25 6 -0.000000439 -0.000000725 -0.000000573 26 6 -0.000000007 0.000000570 0.000000230 27 6 -0.000000140 0.000000380 0.000000009 28 6 -0.000000214 0.000000619 0.000000076 29 6 -0.000000051 0.000000963 0.000000365 30 6 0.000000121 0.000001141 0.000000542 31 6 0.000000115 0.000000959 0.000000437 32 1 0.000000979 -0.000001114 0.000000186 33 1 0.000000889 0.000000230 0.000000671 34 1 -0.000000182 -0.000000105 -0.000000163 35 1 -0.000000026 0.000000949 0.000000359 36 1 0.000000002 0.000000206 0.000000052 37 1 0.000000092 -0.000000553 -0.000000165 38 1 -0.000000029 -0.000001266 -0.000000517 39 1 -0.000000587 -0.000001336 -0.000000949 40 1 -0.000000491 -0.000000611 -0.000000578 41 1 -0.000000304 0.000000107 -0.000000149 42 1 -0.000000093 0.000001119 0.000000407 43 1 0.000000239 0.000001428 0.000000748 44 1 0.000000598 0.000000454 0.000000600 45 1 0.000000506 0.000000033 0.000000347 46 1 -0.000000740 0.000000550 -0.000000268 47 1 -0.000000747 0.000001032 -0.000000068 48 1 -0.000000637 0.000001008 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000027 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -1.14D-11 DEPred=-2.25D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.36789230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 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-0.00324 D11 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92863 -0.00000 0.00000 -0.00000 -0.00000 0.92863 D31 3.04467 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D32 -1.12491 -0.00000 0.00000 -0.00000 -0.00000 -1.12491 D33 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D34 -1.11036 0.00000 0.00000 0.00000 0.00000 -1.11036 D35 1.00324 -0.00000 0.00000 -0.00000 -0.00000 1.00324 D36 -1.13811 0.00000 0.00000 -0.00000 -0.00000 -1.13811 D37 0.97793 0.00000 0.00000 0.00000 0.00000 0.97793 D38 3.09153 -0.00000 0.00000 -0.00000 -0.00000 3.09153 D39 -1.05473 -0.00000 0.00000 -0.00000 -0.00000 -1.05474 D40 1.07356 -0.00000 0.00000 -0.00000 -0.00000 1.07356 D41 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D42 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D43 -1.03663 -0.00000 0.00000 -0.00000 -0.00000 -1.03663 D44 1.02777 0.00000 0.00000 -0.00000 -0.00000 1.02777 D45 1.01204 0.00000 0.00000 -0.00000 -0.00000 1.01204 D46 3.14034 -0.00000 0.00000 0.00000 0.00000 3.14034 D47 -1.07845 0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D49 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D50 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 D51 -1.05691 -0.00000 0.00000 0.00000 0.00000 -1.05691 D52 -2.11136 0.00000 0.00000 0.00000 0.00000 -2.11136 D53 1.04539 0.00000 0.00000 0.00000 0.00000 1.04539 D54 1.00746 0.00000 0.00000 -0.00000 -0.00000 1.00745 D55 3.10238 0.00000 0.00000 -0.00000 -0.00000 3.10238 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13020 -0.00000 0.00000 -0.00000 -0.00000 -1.13020 D58 0.96473 -0.00000 0.00000 -0.00000 -0.00000 0.96473 D59 3.05526 -0.00000 0.00000 -0.00000 -0.00000 3.05526 D60 3.08716 0.00000 0.00000 -0.00000 -0.00000 3.08716 D61 -1.10110 0.00000 0.00000 -0.00000 -0.00000 -1.10110 D62 0.98943 0.00000 0.00000 -0.00000 -0.00000 0.98943 D63 2.36328 0.00000 0.00000 0.00001 0.00001 2.36329 D64 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D65 -1.77086 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 3.13951 D85 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11747 0.00000 0.00000 -0.00000 -0.00000 -3.11747 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D91 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D92 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D100 0.00488 -0.00000 0.00000 0.00000 0.00000 0.00488 D101 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D102 0.01508 -0.00000 0.00000 -0.00000 -0.00000 0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.303361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993768 10.815515 2.800096 3 9 0 2.388005 9.358650 -0.035177 4 8 0 1.080971 8.426197 4.480682 5 7 0 1.111589 11.204810 5.090109 6 7 0 2.123543 10.932240 5.938792 7 7 0 2.689376 12.625403 4.551740 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765745 4.211904 11.969812 10 6 0 3.042734 11.808909 5.576656 11 6 0 1.465903 12.211272 4.272131 12 6 0 -0.110281 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379384 15 6 0 -1.366641 7.119362 3.456405 16 6 0 -1.476257 7.894442 5.808791 17 6 0 -2.183984 7.277409 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691934 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115462 6.359780 10.059215 22 6 0 0.815421 5.786056 10.908555 23 6 0 2.015123 5.281617 10.386992 24 6 0 2.268610 5.359698 9.011273 25 6 0 1.327923 5.932790 8.170688 26 6 0 0.069553 9.646427 2.735329 27 6 0 1.185952 9.288721 1.978976 28 6 0 1.300800 9.718921 0.666416 29 6 0 0.337345 10.504868 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000734 11.864033 6.076389 33 1 0 0.809916 12.608170 3.509857 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977890 4.142844 36 1 0 -2.733969 7.070128 8.957614 37 1 0 -1.029353 6.766336 10.479661 38 1 0 0.623663 5.733446 11.974787 39 1 0 3.196928 4.969045 8.608390 40 1 0 1.518721 5.986882 7.104746 41 1 0 1.958573 8.674413 2.424215 42 1 0 0.461074 10.822338 -0.974529 43 1 0 -1.567675 11.481689 0.370867 44 1 0 -0.941762 11.084260 4.839890 45 1 0 -0.250783 10.109813 6.149149 46 1 0 -0.486056 6.498851 3.638390 47 1 0 -2.261372 6.517982 3.635954 48 1 0 -1.366074 7.427759 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441709 3.878009 5.595186 2.844825 0.000000 6 N 5.932559 5.178541 6.183399 3.081119 1.348558 7 N 7.627052 5.317499 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342716 12.683193 13.134189 9.003075 10.162461 10 C 7.212739 5.836306 6.158337 4.061085 2.081102 11 C 6.590344 4.010530 5.247917 3.810309 1.344467 12 C 4.083896 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712524 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920381 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163716 20 C 3.979620 7.630072 9.466302 4.743875 6.049293 21 C 4.695144 8.722179 10.823923 6.068077 7.047836 22 C 6.069150 9.946563 11.619024 6.954022 7.956440 23 C 6.759137 10.210594 11.197448 6.756147 7.997347 24 C 6.292587 9.301211 9.891619 5.598228 7.132991 25 C 4.977818 7.982349 8.955251 4.460293 6.109907 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000492 6.911407 6.799197 4.784351 3.123217 33 H 6.770912 3.402648 5.061325 4.301728 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844086 37 H 4.418989 8.735083 11.356067 6.572394 7.302805 38 H 6.765738 10.809872 12.668632 7.976319 8.807536 39 H 7.118186 9.739652 9.728013 5.785080 7.457326 40 H 4.922087 7.360930 7.943738 3.609376 5.608145 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869386 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146275 2.310779 6.150720 3.359431 2.072050 45 H 3.494618 3.840855 6.765600 2.718808 2.043684 46 H 4.204255 4.648604 5.471177 2.622917 5.177452 47 H 3.462099 4.386235 6.569879 3.940319 5.954645 48 H 4.608885 3.467645 4.877598 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177852 11.268244 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955385 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357258 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031013 8.037041 2.305437 7.755986 7.346728 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245450 10.393313 6.482126 1.162500 9.107790 20 C 5.632264 7.869114 2.461145 5.389699 6.856534 21 C 6.549689 8.800990 3.730701 4.829858 7.730495 22 C 7.272754 9.523522 4.875031 3.508366 8.346546 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365093 8.535510 4.248330 3.508818 7.347665 25 C 5.532529 7.729257 2.867770 4.830918 6.648185 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768887 28 C 5.472385 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500202 7.201683 13.904157 6.285842 30 C 5.905937 5.406412 6.683359 13.777530 6.192896 31 C 4.901069 4.857243 5.358594 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661405 1.081913 33 H 3.230183 2.148998 6.156225 12.280271 3.145784 34 H 3.255717 5.040975 1.904535 8.155327 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138146 36 H 6.901060 8.926672 3.349461 7.712916 8.201050 37 H 6.922067 9.126766 4.072061 5.633705 8.127047 38 H 8.106192 10.337691 5.833589 3.491102 9.148729 39 H 6.621073 8.679506 4.888203 3.492274 7.483243 40 H 5.116818 7.208206 2.520875 5.645223 6.209160 41 H 4.180580 4.546511 4.919689 10.691038 4.575845 42 H 7.111250 6.225434 8.275001 14.905524 7.110296 43 H 6.702893 6.075383 7.445077 14.691177 6.961550 44 H 3.259876 3.955163 4.079741 10.964748 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635317 6.960763 2.985410 9.629150 6.663779 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932348 4.175694 11.318303 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563872 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207145 4.782709 4.811488 3.912241 4.669197 18 C 6.670127 4.379779 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918263 8.913417 9.256382 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380395 6.405429 6.522588 6.142144 6.763099 22 C 9.260057 7.483847 7.588121 7.339696 7.878682 23 C 9.258147 7.670875 7.619601 7.537171 7.927589 24 C 8.369461 6.824727 6.587476 6.593314 6.867898 25 C 7.391693 5.626493 5.332373 5.231773 5.558155 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386371 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420310 4.633898 31 C 3.659673 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125518 5.740505 5.870769 4.948528 5.668801 37 H 8.625953 6.561987 6.816682 6.309090 7.040207 38 H 10.099629 8.346833 8.550961 8.270924 8.856913 39 H 8.616812 7.279885 6.927655 7.069041 7.210615 40 H 6.838825 5.136513 4.613804 4.607240 4.787297 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511039 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769541 7.948969 7.063356 8.907656 7.160203 33 H 5.721094 7.615808 7.214211 11.288828 8.079672 34 H 2.422265 4.169646 3.154447 7.092792 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825907 2.737478 2.728302 4.581502 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779970 4.033668 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745236 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132749 5.001088 9.872143 6.121532 45 H 2.554506 3.921227 3.532264 8.118605 4.475733 46 H 2.763839 4.791490 4.182293 8.565370 5.077944 47 H 2.689288 4.480345 4.393032 9.430391 5.579093 48 H 3.434350 5.703661 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029669 9.069753 9.021350 7.911976 6.702069 27 C 8.692676 9.599132 9.350889 8.127888 7.044127 28 C 10.075430 10.982005 10.709319 9.464466 8.405333 29 C 10.838700 11.844925 11.698455 10.508236 9.367745 30 C 10.322954 11.429226 11.445689 10.350141 9.120504 31 C 8.969672 10.099876 10.177890 9.134794 7.873262 32 H 7.943725 8.392726 8.114934 7.343035 6.834446 33 H 9.099054 10.063896 10.120568 9.215949 8.157964 34 H 5.100230 5.994693 5.839508 4.721670 3.527327 35 H 6.800814 8.069978 8.397360 7.540807 6.166300 36 H 2.928258 4.248904 5.272169 5.287178 4.290892 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243323 9.035122 8.655639 7.380569 6.398138 42 H 11.915969 12.911134 12.735729 11.524923 10.406445 43 H 11.054726 12.213200 12.312599 11.262880 10.000599 44 H 7.088359 8.245445 8.554775 7.776730 6.540897 45 H 5.419379 6.517945 6.812130 6.091197 4.901679 46 H 6.433014 7.420055 7.299396 6.144406 4.914536 47 H 6.774085 7.930517 8.086626 7.124353 5.812856 48 H 7.825883 8.928167 8.927566 7.816005 6.534538 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415525 7.178347 7.192350 33 H 3.149596 3.674744 4.083366 4.072519 3.594070 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335299 9.139565 10.509384 11.159060 10.518853 38 H 10.049182 10.624141 12.009237 12.842791 12.380985 39 H 8.133340 8.164113 9.446246 10.582458 10.566445 40 H 5.880830 6.106258 7.444977 8.456430 8.301202 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431714 46 H 3.321363 3.651389 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829670 7.117552 4.765312 3.473883 0.000000 36 H 7.851140 8.754383 8.538565 5.212290 5.205248 37 H 9.142112 8.406967 9.278368 5.630292 6.814951 38 H 11.035552 9.153131 10.906492 7.019334 8.938880 39 H 9.428647 7.389045 9.489420 5.009775 8.078514 40 H 7.113409 6.462106 7.567502 2.739421 5.624331 41 H 3.368912 5.261414 4.239395 3.170842 4.520486 42 H 3.389608 7.958001 4.839483 6.929729 6.060679 43 H 2.135774 7.981626 4.095748 6.552526 4.572883 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599780 3.785860 2.555353 3.025011 46 H 4.245928 7.406774 6.246586 2.638700 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512086 48 H 3.062222 7.870174 5.725862 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305349 0.000000 38 H 4.707839 2.456567 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763603 4.300033 4.958091 2.472512 0.000000 41 H 8.202377 8.801061 10.081900 7.314869 5.415133 42 H 11.087599 12.242181 13.914311 11.557607 9.474963 43 H 9.723906 11.167456 13.133744 11.531382 9.223008 44 H 6.023365 7.103462 9.054752 8.290127 6.096459 45 H 4.826321 5.526151 7.338617 6.660486 4.587251 46 H 5.802897 6.868021 8.444693 6.372251 4.036938 47 H 5.371060 6.958152 8.858615 7.544360 5.157876 48 H 6.700405 8.105632 9.917238 8.081466 5.697089 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509286624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000009 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2809 2687. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000099 0.000000695 0.000000241 2 9 0.000000320 0.000001107 0.000000653 3 9 -0.000000380 0.000000438 -0.000000084 4 8 -0.000000142 -0.000000026 -0.000000131 5 7 0.000000698 -0.000000147 0.000000386 6 7 0.000000661 -0.000000549 0.000000140 7 7 0.000001081 -0.000000420 0.000000514 8 7 -0.000000338 0.000000138 -0.000000220 9 7 -0.000000449 -0.000002090 -0.000001161 10 6 0.000000917 -0.000000769 0.000000309 11 6 0.000000857 -0.000000160 0.000000580 12 6 0.000000445 0.000000188 0.000000462 13 6 -0.000000016 0.000000379 0.000000123 14 6 -0.000000214 0.000000691 0.000000169 15 6 -0.000000556 0.000000795 -0.000000064 16 6 0.000000157 0.000000338 0.000000129 17 6 -0.000000092 0.000000218 0.000000119 18 6 -0.000000167 -0.000000084 -0.000000215 19 6 -0.000000489 -0.000001719 -0.000001069 20 6 -0.000000197 -0.000000556 -0.000000269 21 6 -0.000000086 -0.000000674 -0.000000304 22 6 -0.000000002 -0.000001168 -0.000000575 23 6 -0.000000328 -0.000001340 -0.000000750 24 6 -0.000000463 -0.000001186 -0.000000681 25 6 -0.000000347 -0.000000811 -0.000000595 26 6 -0.000000014 0.000000554 0.000000297 27 6 -0.000000185 0.000000402 0.000000051 28 6 -0.000000177 0.000000560 0.000000155 29 6 -0.000000112 0.000000994 0.000000349 30 6 0.000000127 0.000001142 0.000000508 31 6 0.000000177 0.000000928 0.000000531 32 1 0.000000974 -0.000001083 0.000000190 33 1 0.000000861 0.000000220 0.000000648 34 1 -0.000000140 -0.000000158 -0.000000165 35 1 -0.000000050 0.000000884 0.000000364 36 1 0.000000024 0.000000198 0.000000098 37 1 0.000000080 -0.000000498 -0.000000170 38 1 -0.000000027 -0.000001230 -0.000000541 39 1 -0.000000638 -0.000001351 -0.000000960 40 1 -0.000000532 -0.000000609 -0.000000607 41 1 -0.000000276 0.000000099 -0.000000168 42 1 -0.000000093 0.000001121 0.000000396 43 1 0.000000234 0.000001426 0.000000748 44 1 0.000000648 0.000000471 0.000000571 45 1 0.000000514 0.000000031 0.000000346 46 1 -0.000000774 0.000000548 -0.000000279 47 1 -0.000000757 0.000001037 -0.000000068 48 1 -0.000000636 0.000001023 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000036 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= 2.27D-12 DEPred=-4.30D-12 R=-5.28D-01 Trust test=-5.28D-01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.46616730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 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2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 -0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.292659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993771 10.815508 2.800090 3 9 0 2.388015 9.358657 -0.035170 4 8 0 1.080972 8.426202 4.480685 5 7 0 1.111580 11.204816 5.090110 6 7 0 2.123533 10.932249 5.938795 7 7 0 2.689362 12.625417 4.551748 8 7 0 -0.489882 7.380822 6.490543 9 7 0 3.765741 4.211886 11.969805 10 6 0 3.042721 11.808923 5.576663 11 6 0 1.465891 12.211280 4.272134 12 6 0 -0.110287 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366633 7.119358 3.456405 16 6 0 -1.476255 7.894440 5.808789 17 6 0 -2.183980 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980458 4.691920 11.259662 20 6 0 0.122771 6.436820 8.679321 21 6 0 -0.115445 6.359810 10.059218 22 6 0 0.815438 5.786082 10.908557 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268594 5.359660 9.011264 25 6 0 1.327908 5.932756 8.170681 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288725 1.978981 28 6 0 1.300807 9.718924 0.666420 29 6 0 0.337351 10.504867 0.054685 30 6 0 -0.781143 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000720 11.864052 6.076399 33 1 0 0.809904 12.608176 3.509859 34 1 0 0.896689 7.978655 5.329824 35 1 0 -2.211442 8.977882 4.142840 36 1 0 -2.733963 7.070136 8.957618 37 1 0 -1.029321 6.766395 10.479668 38 1 0 0.623693 5.733496 11.974793 39 1 0 3.196899 4.968980 8.608377 40 1 0 1.518694 5.986826 7.104735 41 1 0 1.958579 8.674421 2.424221 42 1 0 0.461081 10.822336 -0.974528 43 1 0 -1.567675 11.481682 0.370862 44 1 0 -0.941769 11.084259 4.839886 45 1 0 -0.250791 10.109816 6.149148 46 1 0 -0.486048 6.498849 3.638393 47 1 0 -2.261363 6.517976 3.635951 48 1 0 -1.366062 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595184 2.844825 0.000000 6 N 5.932549 5.178542 6.183397 3.081119 1.348558 7 N 7.627043 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261007 7.401287 2.756797 4.375936 9 N 9.342716 12.683197 13.134184 9.003075 10.162472 10 C 7.212730 5.836308 6.158336 4.061087 2.081102 11 C 6.590335 4.010531 5.247918 3.810312 1.344467 12 C 4.083888 3.009822 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969155 9.163726 20 C 3.979620 7.630073 9.466299 4.743874 6.049295 21 C 4.695145 8.722172 10.823911 6.068066 7.047816 22 C 6.069151 9.946558 11.619012 6.954012 7.956425 23 C 6.759136 10.210597 11.197443 6.756147 7.997355 24 C 6.292585 9.301222 9.891623 5.598239 7.133021 25 C 4.977816 7.982360 8.955256 4.460305 6.109937 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621597 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142457 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000482 6.911409 6.799198 4.784353 3.123217 33 H 6.770904 3.402650 5.061327 4.301730 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036189 6.844078 37 H 4.418991 8.735068 11.356048 6.572374 7.302765 38 H 6.765741 10.809863 12.668616 7.976304 8.807510 39 H 7.118183 9.739669 9.728025 5.785100 7.457373 40 H 4.922083 7.360948 7.943753 3.609404 5.608197 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146268 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718809 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177453 47 H 3.462108 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177865 11.268259 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955400 0.000000 11 C 2.201402 1.321580 5.663895 11.337273 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777161 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031005 8.037033 2.305437 7.755985 7.346719 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245462 10.393325 6.482125 1.162500 9.107803 20 C 5.632266 7.869116 2.461145 5.389698 6.856536 21 C 6.549665 8.800966 3.730699 4.829857 7.730469 22 C 7.272736 9.523504 4.875029 3.508366 8.346527 23 C 7.192212 9.404049 5.085669 2.591194 8.173189 24 C 6.365129 8.535547 4.248332 3.508817 7.347705 25 C 5.532565 7.729292 2.867773 4.830918 6.648222 26 C 4.016760 4.363158 4.421262 11.334530 4.646427 27 C 4.388662 4.473575 5.177134 11.499833 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358959 9.661422 1.081913 33 H 3.230183 2.148998 6.156228 12.280283 3.145784 34 H 3.255720 5.040980 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901050 8.926662 3.349461 7.712913 8.201039 37 H 6.922020 9.126718 4.072056 5.633705 8.126997 38 H 8.106160 10.337657 5.833586 3.491101 9.148693 39 H 6.621130 8.679566 4.888206 3.492273 7.483307 40 H 5.116880 7.208266 2.520879 5.645223 6.209226 41 H 4.180578 4.546514 4.919688 10.691035 4.575845 42 H 7.111249 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445078 14.691179 6.961552 44 H 3.259875 3.955162 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635317 6.960767 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468623 10.540264 7.739108 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811486 3.912241 4.669200 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375945 8.958932 8.918264 8.913415 9.256374 20 C 7.387263 5.359610 5.275726 4.929671 5.473850 21 C 8.380374 6.405414 6.522578 6.142141 6.763100 22 C 9.260042 7.483837 7.588114 7.339693 7.878682 23 C 9.258155 7.670881 7.619603 7.537169 7.927582 24 C 8.369492 6.824749 6.587487 6.593315 6.867887 25 C 7.391724 5.626516 5.332385 5.231775 5.558145 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766706 4.653707 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399752 2.662407 1.921862 2.469286 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870766 4.948529 5.668806 37 H 8.625911 6.561956 6.816663 6.309084 7.040212 38 H 10.099601 8.346815 8.550948 8.270920 8.856915 39 H 8.616862 7.279919 6.927673 7.069044 7.210601 40 H 6.838878 5.136553 4.613827 4.607243 4.787280 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519627 6.130130 5.434799 6.172638 6.056876 43 H 4.995475 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719432 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451105 2.423843 25 C 4.158133 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755402 27 C 4.868145 7.229712 6.544269 10.511036 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760304 32 H 6.769540 7.948960 7.063353 8.907671 7.160204 33 H 5.721093 7.615801 7.214210 11.288837 8.079674 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737484 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033663 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745232 6.892266 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777074 8.662183 13.614417 9.866040 44 H 3.376299 5.132745 5.001089 9.872152 6.121536 45 H 2.554505 3.921219 3.532263 8.118615 4.475737 46 H 2.763839 4.791493 4.182291 8.565359 5.077939 47 H 2.689289 4.480353 4.393033 9.430384 5.579092 48 H 3.434350 5.703664 5.399135 10.233646 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029659 9.069744 9.021349 7.911985 6.702078 27 C 8.692665 9.599121 9.350886 8.127894 7.044135 28 C 10.075419 10.981994 10.709316 9.464471 8.405340 29 C 10.838690 11.844916 11.698454 10.508243 9.367753 30 C 10.322945 11.429219 11.445689 10.350149 9.120512 31 C 8.969663 10.099869 10.177891 9.134804 7.873271 32 H 7.943697 8.392704 8.114945 7.343079 6.834487 33 H 9.099036 10.063883 10.120575 9.215977 8.157992 34 H 5.100220 5.994685 5.839508 4.721680 3.527339 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928263 4.248906 5.272167 5.287172 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243311 9.035111 8.655635 7.380575 6.398146 42 H 11.915959 12.911125 12.735727 11.524929 10.406452 43 H 11.054718 12.213194 12.312600 11.262889 10.000608 44 H 7.088347 8.245437 8.554782 7.776752 6.540919 45 H 5.419364 6.517936 6.812138 6.091222 4.901705 46 H 6.433014 7.420052 7.299387 6.144391 4.914522 47 H 6.774094 7.930522 8.086620 7.124339 5.812842 48 H 7.825883 8.928165 8.927559 7.815995 6.534528 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415526 7.178349 7.192352 33 H 3.149598 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335280 9.139546 10.509365 11.159043 10.518837 38 H 10.049168 10.624126 12.009222 12.842777 12.380973 39 H 8.133356 8.164128 9.446260 10.582472 10.566460 40 H 5.880849 6.106276 7.444994 8.456445 8.301218 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220767 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028786 4.975165 0.000000 35 H 2.829672 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754370 8.538557 5.212287 5.205248 37 H 9.142095 8.406913 9.278330 5.630274 6.814945 38 H 11.035540 9.153091 10.906466 7.019322 8.938876 39 H 9.428663 7.389117 9.489465 5.009793 8.078519 40 H 7.113426 6.462175 7.567549 2.739449 5.624335 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958002 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305364 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301742 4.959169 4.305651 0.000000 40 H 4.763594 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801042 10.081884 7.314883 5.415152 42 H 11.087598 12.242164 13.914296 11.557619 9.474978 43 H 9.723906 11.167441 13.133733 11.531397 9.223023 44 H 6.023360 7.103434 9.054736 8.290159 6.096495 45 H 4.826313 5.526117 7.338598 6.660523 4.587294 46 H 5.802900 6.868025 8.444693 6.372231 4.036914 47 H 5.371068 6.958168 8.858625 7.544338 5.157850 48 H 6.700409 8.105635 9.917238 8.081452 5.697074 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508197135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000013 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3143 1517. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000081 0.000000642 0.000000311 2 9 0.000000362 0.000001096 0.000000679 3 9 -0.000000394 0.000000426 -0.000000072 4 8 -0.000000140 -0.000000032 -0.000000061 5 7 0.000000693 -0.000000197 0.000000449 6 7 0.000000713 -0.000000576 0.000000298 7 7 0.000000969 -0.000000541 0.000000455 8 7 -0.000000061 -0.000000057 -0.000000034 9 7 -0.000000430 -0.000002113 -0.000001147 10 6 0.000000893 -0.000000720 0.000000252 11 6 0.000000857 -0.000000018 0.000000498 12 6 0.000000541 0.000000199 0.000000320 13 6 0.000000105 0.000000247 0.000000234 14 6 -0.000000115 0.000000630 0.000000151 15 6 -0.000000662 0.000000849 -0.000000059 16 6 -0.000000399 0.000000507 0.000000048 17 6 -0.000000019 0.000000222 -0.000000013 18 6 -0.000000147 -0.000000091 -0.000000042 19 6 -0.000000357 -0.000001765 -0.000000948 20 6 -0.000000204 -0.000000489 -0.000000418 21 6 -0.000000077 -0.000000728 -0.000000381 22 6 -0.000000245 -0.000001058 -0.000000529 23 6 -0.000000282 -0.000001372 -0.000000757 24 6 -0.000000469 -0.000001141 -0.000000855 25 6 -0.000000452 -0.000000701 -0.000000569 26 6 0.000000007 0.000000579 0.000000155 27 6 -0.000000155 0.000000378 0.000000026 28 6 -0.000000230 0.000000633 0.000000058 29 6 -0.000000021 0.000000956 0.000000358 30 6 0.000000108 0.000001133 0.000000598 31 6 0.000000058 0.000000963 0.000000436 32 1 0.000000970 -0.000001126 0.000000192 33 1 0.000000913 0.000000228 0.000000705 34 1 -0.000000182 -0.000000088 -0.000000173 35 1 0.000000004 0.000000977 0.000000360 36 1 -0.000000025 0.000000210 0.000000058 37 1 0.000000093 -0.000000560 -0.000000158 38 1 -0.000000035 -0.000001260 -0.000000522 39 1 -0.000000594 -0.000001338 -0.000000959 40 1 -0.000000481 -0.000000631 -0.000000568 41 1 -0.000000324 0.000000115 -0.000000137 42 1 -0.000000092 0.000001122 0.000000397 43 1 0.000000235 0.000001432 0.000000740 44 1 0.000000586 0.000000444 0.000000626 45 1 0.000000496 0.000000044 0.000000350 46 1 -0.000000722 0.000000551 -0.000000263 47 1 -0.000000736 0.000001025 -0.000000075 48 1 -0.000000636 0.000000997 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 1.27D-11 DEPred=-8.29D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.45679967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 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2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -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 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.483830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932241 5.938793 7 7 0 2.689373 12.625406 4.551743 8 7 0 -0.489883 7.380824 6.490544 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042731 11.808912 5.576658 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359789 10.059215 22 6 0 0.815426 5.786064 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359688 9.011271 25 6 0 1.327919 5.932780 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000731 11.864036 6.076392 33 1 0 0.809913 12.608172 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029344 6.766353 10.479663 38 1 0 0.623672 5.733462 11.974789 39 1 0 3.196920 4.969028 8.608387 40 1 0 1.518713 5.986866 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638390 47 1 0 -2.261370 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792784 0.000000 5 N 5.441707 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627050 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756797 4.375934 9 N 9.342716 12.683193 13.134188 9.003075 10.162462 10 C 7.212737 5.836307 6.158336 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842947 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972456 5.920379 18 C 2.540604 6.347049 8.769555 4.067626 5.338467 19 C 8.183046 11.567435 12.235307 7.969155 9.163717 20 C 3.979620 7.630072 9.466301 4.743875 6.049292 21 C 4.695144 8.722177 10.823920 6.068074 7.047829 22 C 6.069150 9.946561 11.619021 6.954019 7.956434 23 C 6.759137 10.210594 11.197447 6.756147 7.997348 24 C 6.292586 9.301213 9.891621 5.598231 7.132998 25 C 4.977818 7.982352 8.955253 4.460296 6.109915 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735078 11.356062 6.572388 7.302793 38 H 6.765739 10.809869 12.668628 7.976314 8.807527 39 H 7.118185 9.739656 9.728017 5.785085 7.457338 40 H 4.922086 7.360935 7.943743 3.609384 5.608159 41 H 6.555177 4.510721 2.588668 2.249633 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146274 2.310779 6.150719 3.359431 2.072050 45 H 3.494616 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940319 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443757 6.432126 0.000000 9 N 9.177853 11.268246 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955387 0.000000 11 C 2.201402 1.321580 5.663892 11.337262 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293312 4.409500 2.965170 10.001243 4.286446 14 C 4.606663 5.891344 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304424 8.888074 5.983160 17 C 6.031010 8.037039 2.305437 7.755986 7.346726 18 C 5.243599 7.367130 1.377548 6.858367 6.549689 19 C 8.245452 10.393314 6.482126 1.162500 9.107791 20 C 5.632263 7.869113 2.461145 5.389698 6.856534 21 C 6.549681 8.800982 3.730700 4.829858 7.730486 22 C 7.272747 9.523515 4.875030 3.508366 8.346539 23 C 7.192203 9.404040 5.085669 2.591194 8.173180 24 C 6.365101 8.535519 4.248331 3.508818 7.347674 25 C 5.532538 7.729265 2.867771 4.830918 6.648194 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177135 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500203 7.201683 13.904157 6.285843 30 C 5.905937 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358594 12.559020 5.422565 32 H 2.100242 2.150325 6.358956 9.661406 1.081913 33 H 3.230183 2.148998 6.156226 12.280273 3.145784 34 H 3.255717 5.040976 1.904535 8.155326 4.397420 35 H 5.083011 6.122872 3.320553 10.940878 6.138147 36 H 6.901057 8.926670 3.349461 7.712915 8.201047 37 H 6.922052 9.126751 4.072059 5.633705 8.127032 38 H 8.106181 10.337680 5.833588 3.491102 9.148717 39 H 6.621087 8.679521 4.888204 3.492273 7.483259 40 H 5.116834 7.208222 2.520876 5.645223 6.209177 41 H 4.180579 4.546511 4.919689 10.691037 4.575845 42 H 7.111250 6.225435 8.275001 14.905524 7.110296 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960764 2.985410 9.629148 6.663779 47 H 6.634472 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782708 4.811488 3.912241 4.669198 18 C 6.670126 4.379779 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918263 8.913416 9.256380 20 C 7.387261 5.359608 5.275726 4.929671 5.473853 21 C 8.380387 6.405424 6.522585 6.142143 6.763099 22 C 9.260051 7.483843 7.588119 7.339695 7.878683 23 C 9.258148 7.670876 7.619601 7.537170 7.927587 24 C 8.369468 6.824733 6.587479 6.593315 6.867895 25 C 7.391701 5.626498 5.332376 5.231774 5.558153 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399749 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167468 1.093475 2.153836 36 H 8.125516 5.740503 5.870768 4.948528 5.668803 37 H 8.625940 6.561978 6.816677 6.309088 7.040209 38 H 10.099619 8.346827 8.550957 8.270923 8.856914 39 H 8.616824 7.279893 6.927660 7.069042 7.210612 40 H 6.838839 5.136524 4.613810 4.607241 4.787293 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069888 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869249 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769541 7.948967 7.063354 8.907657 7.160202 33 H 5.721094 7.615806 7.214210 11.288829 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080639 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921225 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703661 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029666 9.069750 9.021350 7.911979 6.702071 27 C 8.692673 9.599129 9.350888 8.127890 7.044129 28 C 10.075427 10.982002 10.709318 9.464468 8.405335 29 C 10.838697 11.844922 11.698455 10.508238 9.367748 30 C 10.322951 11.429223 11.445689 10.350143 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873264 32 H 7.943716 8.392718 8.114934 7.343045 6.834456 33 H 9.099048 10.063891 10.120568 9.215955 8.157971 34 H 5.100227 5.994690 5.839508 4.721673 3.527330 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272168 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035119 8.655638 7.380571 6.398141 42 H 11.915966 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088355 8.245442 8.554776 7.776735 6.540903 45 H 5.419374 6.517942 6.812131 6.091203 4.901686 46 H 6.433014 7.420055 7.299394 6.144403 4.914533 47 H 6.774088 7.930519 8.086625 7.124350 5.812853 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083367 4.072520 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509378 11.159055 10.518848 38 H 10.049177 10.624137 12.009233 12.842787 12.380981 39 H 8.133345 8.164118 9.446251 10.582462 10.566449 40 H 5.880836 6.106263 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028782 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473883 0.000000 36 H 7.851140 8.754379 8.538563 5.212289 5.205248 37 H 9.142107 8.406950 9.278356 5.630287 6.814949 38 H 11.035548 9.153117 10.906483 7.019330 8.938878 39 H 9.428651 7.389063 9.489432 5.009780 8.078516 40 H 7.113414 6.462124 7.567515 2.739429 5.624332 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839484 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599780 3.785859 2.555354 3.025011 46 H 4.245929 7.406775 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801056 10.081895 7.314873 5.415139 42 H 11.087599 12.242176 13.914306 11.557610 9.474968 43 H 9.723906 11.167451 13.133740 11.531386 9.223012 44 H 6.023364 7.103453 9.054746 8.290135 6.096469 45 H 4.826319 5.526141 7.338611 6.660496 4.587263 46 H 5.802898 6.868022 8.444694 6.372246 4.036932 47 H 5.371061 6.958157 8.858618 7.544355 5.157869 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509326293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3158 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 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 -0.000000067 0.000000703 0.000000214 2 9 0.000000276 0.000001128 0.000000676 3 9 -0.000000368 0.000000432 -0.000000093 4 8 -0.000000142 -0.000000017 -0.000000136 5 7 0.000000648 -0.000000052 0.000000302 6 7 0.000000742 -0.000000592 0.000000242 7 7 0.000000993 -0.000000453 0.000000486 8 7 -0.000000310 0.000000123 -0.000000179 9 7 -0.000000471 -0.000002083 -0.000001179 10 6 0.000000934 -0.000000758 0.000000304 11 6 0.000000893 -0.000000124 0.000000549 12 6 0.000000408 0.000000138 0.000000436 13 6 -0.000000029 0.000000421 0.000000065 14 6 -0.000000203 0.000000663 0.000000170 15 6 -0.000000564 0.000000806 -0.000000068 16 6 0.000000045 0.000000372 0.000000112 17 6 -0.000000080 0.000000223 0.000000104 18 6 -0.000000096 -0.000000109 -0.000000204 19 6 -0.000000346 -0.000001795 -0.000000945 20 6 -0.000000222 -0.000000533 -0.000000334 21 6 -0.000000050 -0.000000703 -0.000000269 22 6 -0.000000060 -0.000001139 -0.000000553 23 6 -0.000000434 -0.000001281 -0.000000816 24 6 -0.000000463 -0.000001176 -0.000000748 25 6 -0.000000342 -0.000000806 -0.000000579 26 6 0.000000012 0.000000548 0.000000267 27 6 -0.000000257 0.000000429 0.000000089 28 6 -0.000000212 0.000000579 0.000000156 29 6 -0.000000084 0.000000975 0.000000345 30 6 0.000000109 0.000001150 0.000000517 31 6 0.000000294 0.000000861 0.000000527 32 1 0.000000970 -0.000001092 0.000000195 33 1 0.000000892 0.000000204 0.000000690 34 1 -0.000000140 -0.000000170 -0.000000138 35 1 -0.000000032 0.000000882 0.000000376 36 1 -0.000000009 0.000000192 0.000000125 37 1 0.000000062 -0.000000507 -0.000000165 38 1 -0.000000025 -0.000001241 -0.000000553 39 1 -0.000000626 -0.000001346 -0.000000956 40 1 -0.000000520 -0.000000608 -0.000000606 41 1 -0.000000277 0.000000100 -0.000000171 42 1 -0.000000096 0.000001123 0.000000398 43 1 0.000000230 0.000001434 0.000000739 44 1 0.000000670 0.000000465 0.000000599 45 1 0.000000516 0.000000036 0.000000355 46 1 -0.000000780 0.000000551 -0.000000282 47 1 -0.000000750 0.000001034 -0.000000072 48 1 -0.000000638 0.000001011 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000026 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= -1.96D-11 DEPred=-4.48D-12 R= 4.36D+00 Trust test= 4.36D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.03814975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 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1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 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-0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.975250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993771 10.815509 2.800091 3 9 0 2.388014 9.358656 -0.035171 4 8 0 1.080973 8.426201 4.480684 5 7 0 1.111581 11.204816 5.090109 6 7 0 2.123535 10.932249 5.938793 7 7 0 2.689363 12.625416 4.551746 8 7 0 -0.489882 7.380822 6.490543 9 7 0 3.765741 4.211887 11.969807 10 6 0 3.042723 11.808923 5.576660 11 6 0 1.465892 12.211280 4.272133 12 6 0 -0.110286 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343192 4.379383 15 6 0 -1.366633 7.119358 3.456405 16 6 0 -1.476255 7.894440 5.808790 17 6 0 -2.183980 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980458 4.691921 11.259663 20 6 0 0.122771 6.436820 8.679322 21 6 0 -0.115447 6.359806 10.059218 22 6 0 0.815435 5.786078 10.908557 23 6 0 2.015122 5.281609 10.386988 24 6 0 2.268596 5.359664 9.011266 25 6 0 1.327910 5.932760 8.170682 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185957 9.288724 1.978980 28 6 0 1.300806 9.718924 0.666420 29 6 0 0.337350 10.504867 0.054685 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438530 2.108585 32 1 0 4.000722 11.864051 6.076396 33 1 0 0.809904 12.608176 3.509858 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211441 8.977883 4.142841 36 1 0 -2.733964 7.070136 8.957618 37 1 0 -1.029325 6.766386 10.479667 38 1 0 0.623688 5.733488 11.974792 39 1 0 3.196902 4.968988 8.608379 40 1 0 1.518697 5.986834 7.104737 41 1 0 1.958578 8.674419 2.424220 42 1 0 0.461080 10.822337 -0.974528 43 1 0 -1.567675 11.481683 0.370863 44 1 0 -0.941768 11.084259 4.839887 45 1 0 -0.250789 10.109815 6.149149 46 1 0 -0.486048 6.498849 3.638393 47 1 0 -2.261364 6.517977 3.635952 48 1 0 -1.366064 7.427755 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792784 0.000000 5 N 5.441701 3.878009 5.595184 2.844826 0.000000 6 N 5.932551 5.178541 6.183396 3.081119 1.348558 7 N 7.627044 5.317500 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375937 9 N 9.342716 12.683196 13.134186 9.003076 10.162472 10 C 7.212731 5.836307 6.158336 4.061088 2.081102 11 C 6.590336 4.010530 5.247918 3.810312 1.344467 12 C 4.083889 3.009821 5.825651 2.419679 1.444906 13 C 4.031209 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712529 3.805992 5.594902 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262861 17 C 1.713002 6.334363 9.519322 4.972454 5.920376 18 C 2.540604 6.347049 8.769553 4.067625 5.338467 19 C 8.183045 11.567438 12.235304 7.969156 9.163727 20 C 3.979620 7.630073 9.466300 4.743874 6.049295 21 C 4.695145 8.722173 10.823913 6.068068 7.047819 22 C 6.069151 9.946559 11.619014 6.954014 7.956429 23 C 6.759136 10.210596 11.197444 6.756147 7.997355 24 C 6.292586 9.301220 9.891623 5.598238 7.133018 25 C 4.977817 7.982358 8.955256 4.460304 6.109934 26 C 5.261050 2.372395 3.624049 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648300 3.654595 28 C 7.588265 4.075449 1.343147 4.033370 4.670408 29 C 7.835693 3.614952 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684738 3.674166 32 H 8.000484 6.911408 6.799197 4.784354 3.123217 33 H 6.770904 3.402648 5.061328 4.301731 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242184 35 H 2.843761 2.286312 6.225412 3.355366 4.110842 36 H 2.447639 7.245056 10.599162 6.036190 6.844079 37 H 4.418991 8.735070 11.356051 6.572377 7.302772 38 H 6.765740 10.809864 12.668618 7.976306 8.807515 39 H 7.118184 9.739666 9.728024 5.785097 7.457368 40 H 4.922084 7.360945 7.943751 3.609400 5.608191 41 H 6.555176 4.510721 2.588667 2.249633 3.771906 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433816 44 H 4.146268 2.310780 6.150719 3.359431 2.072049 45 H 3.494610 3.840856 6.765599 2.718808 2.043684 46 H 4.204259 4.648605 5.471179 2.622918 5.177454 47 H 3.462107 4.386234 6.569880 3.940319 5.954645 48 H 4.608890 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443761 6.432130 0.000000 9 N 9.177866 11.268260 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955402 0.000000 11 C 2.201402 1.321580 5.663895 11.337273 2.085684 12 C 2.431923 3.599885 3.369582 10.035232 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169077 10.357251 6.777161 16 C 4.712077 6.427648 1.304424 8.888073 5.983161 17 C 6.031007 8.037034 2.305437 7.755985 7.346722 18 C 5.243599 7.367131 1.377548 6.858367 6.549690 19 C 8.245463 10.393327 6.482126 1.162500 9.107805 20 C 5.632267 7.869117 2.461145 5.389698 6.856538 21 C 6.549670 8.800971 3.730699 4.829857 7.730475 22 C 7.272741 9.523508 4.875029 3.508366 8.346532 23 C 7.192213 9.404051 5.085669 2.591194 8.173191 24 C 6.365126 8.535544 4.248332 3.508817 7.347702 25 C 5.532562 7.729289 2.867773 4.830918 6.648219 26 C 4.016759 4.363157 4.421262 11.334530 4.646426 27 C 4.388661 4.473574 5.177135 11.499834 4.768887 28 C 5.472382 5.046935 6.526384 12.812881 5.613629 29 C 6.164076 5.500204 7.201682 13.904157 6.285842 30 C 5.905936 5.406413 6.683359 13.777531 6.192896 31 C 4.901068 4.857243 5.358595 12.559022 5.422565 32 H 2.100242 2.150325 6.358960 9.661424 1.081913 33 H 3.230183 2.148998 6.156228 12.280283 3.145784 34 H 3.255721 5.040980 1.904534 8.155327 4.397425 35 H 5.083012 6.122874 3.320554 10.940878 6.138148 36 H 6.901052 8.926664 3.349461 7.712913 8.201042 37 H 6.922029 9.126727 4.072057 5.633705 8.127006 38 H 8.106167 10.337665 5.833587 3.491101 9.148701 39 H 6.621124 8.679560 4.888206 3.492273 7.483301 40 H 5.116873 7.208260 2.520879 5.645223 6.209219 41 H 4.180578 4.546514 4.919688 10.691036 4.575845 42 H 7.111248 6.225435 8.275000 14.905523 7.110296 43 H 6.702892 6.075383 7.445077 14.691179 6.961550 44 H 3.259875 3.955162 4.079744 10.964757 4.116326 45 H 2.521520 4.186220 2.760637 9.208590 3.749924 46 H 5.635318 6.960767 2.985406 9.629141 6.663782 47 H 6.634473 7.915125 3.468623 10.540265 7.739109 48 H 6.076571 6.932350 4.175691 11.318296 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518956 1.503253 2.479210 17 C 7.207139 4.782704 4.811486 3.912241 4.669200 18 C 6.670126 4.379778 4.263667 3.667412 4.342863 19 C 10.375945 8.958931 8.918265 8.913416 9.256375 20 C 7.387264 5.359610 5.275726 4.929671 5.473850 21 C 8.380378 6.405416 6.522580 6.142142 6.763100 22 C 9.260045 7.483838 7.588115 7.339693 7.878681 23 C 9.258156 7.670881 7.619603 7.537170 7.927583 24 C 8.369489 6.824747 6.587486 6.593315 6.867888 25 C 7.391721 5.626513 5.332383 5.231775 5.558146 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350734 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860490 5.904853 34 H 4.399752 2.662406 1.921862 2.469287 3.061162 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125510 5.740499 5.870766 4.948528 5.668805 37 H 8.625918 6.561961 6.816666 6.309085 7.040211 38 H 10.099606 8.346818 8.550950 8.270920 8.856914 39 H 8.616857 7.279914 6.927671 7.069043 7.210602 40 H 6.838872 5.136547 4.613824 4.607243 4.787282 41 H 4.020809 3.824280 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809739 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069890 4.220413 2.783239 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719432 3.025658 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942237 3.762460 2.451106 2.423843 25 C 4.158132 3.762425 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280309 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896950 11.845201 8.738797 29 C 6.573675 8.983946 8.545368 12.896817 9.538312 30 C 5.869249 8.214851 7.958866 12.718920 9.087940 31 C 4.528001 6.853192 6.606902 11.479462 7.760304 32 H 6.769542 7.948963 7.063356 8.907673 7.160207 33 H 5.721093 7.615802 7.214210 11.288838 8.079674 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825904 2.737483 2.728302 4.581502 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881635 4.632054 2.674494 3.407322 40 H 3.779971 4.033664 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264160 9.745234 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662183 13.614417 9.866040 44 H 3.376298 5.132745 5.001088 9.872151 6.121535 45 H 2.554505 3.921220 3.532263 8.118614 4.475736 46 H 2.763839 4.791492 4.182291 8.565361 5.077939 47 H 2.689289 4.480352 4.393033 9.430384 5.579092 48 H 3.434350 5.703664 5.399135 10.233647 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029660 9.069746 9.021350 7.911984 6.702077 27 C 8.692667 9.599123 9.350887 8.127894 7.044134 28 C 10.075421 10.981996 10.709317 9.464471 8.405339 29 C 10.838691 11.844917 11.698454 10.508242 9.367752 30 C 10.322946 11.429220 11.445690 10.350148 9.120511 31 C 8.969664 10.099871 10.177891 9.134803 7.873270 32 H 7.943704 8.392711 8.114947 7.343076 6.834484 33 H 9.099039 10.063886 10.120575 9.215974 8.157989 34 H 5.100222 5.994686 5.839509 4.721679 3.527338 35 H 6.800811 8.069976 8.397360 7.540809 6.166303 36 H 2.928262 4.248906 5.272167 5.287173 4.290887 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243313 9.035113 8.655636 7.380575 6.398145 42 H 11.915960 12.911126 12.735728 11.524929 10.406451 43 H 11.054719 12.213195 12.312600 11.262888 10.000607 44 H 7.088348 8.245438 8.554781 7.776749 6.540916 45 H 5.419366 6.517937 6.812137 6.091219 4.901702 46 H 6.433014 7.420053 7.299388 6.144393 4.914524 47 H 6.774092 7.930520 8.086620 7.124340 5.812843 48 H 7.825883 8.928165 8.927559 7.815996 6.534529 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415525 7.178347 7.192350 33 H 3.149598 3.674746 4.083369 4.072522 3.594072 34 H 3.193277 3.609448 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210831 37 H 8.335283 9.139549 10.509368 11.159045 10.518839 38 H 10.049170 10.624129 12.009224 12.842780 12.380974 39 H 8.133354 8.164126 9.446258 10.582470 10.566458 40 H 5.880847 6.106274 7.444992 8.456443 8.301216 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651391 4.732268 5.437751 5.220767 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765314 3.473883 0.000000 36 H 7.851139 8.754374 8.538558 5.212287 5.205248 37 H 9.142098 8.406924 9.278335 5.630277 6.814946 38 H 11.035542 9.153100 10.906471 7.019324 8.938877 39 H 9.428661 7.389111 9.489461 5.009790 8.078518 40 H 7.113424 6.462168 7.567543 2.739445 5.624335 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958000 4.839486 6.929728 6.060680 43 H 2.135774 7.981626 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406778 6.246590 2.638697 3.062198 47 H 4.424134 8.587782 6.821958 3.869894 2.512085 48 H 3.062222 7.870174 5.725863 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305362 0.000000 38 H 4.707844 2.456568 0.000000 39 H 6.301743 4.959169 4.305651 0.000000 40 H 4.763596 4.300032 4.958091 2.472513 0.000000 41 H 8.202376 8.801045 10.081886 7.314882 5.415150 42 H 11.087598 12.242166 13.914299 11.557618 9.474976 43 H 9.723906 11.167443 13.133735 11.531395 9.223021 44 H 6.023359 7.103437 9.054738 8.290155 6.096489 45 H 4.826314 5.526122 7.338601 6.660518 4.587288 46 H 5.802900 6.868024 8.444693 6.372234 4.036918 47 H 5.371067 6.958166 8.858623 7.544341 5.157853 48 H 6.700409 8.105634 9.917238 8.081454 5.697076 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530109 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490490 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508060173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000006 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1614 1396. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000023 0.000000643 0.000000333 2 9 0.000000334 0.000001106 0.000000686 3 9 -0.000000414 0.000000431 -0.000000054 4 8 -0.000000113 -0.000000036 -0.000000086 5 7 0.000000723 -0.000000224 0.000000474 6 7 0.000000687 -0.000000546 0.000000227 7 7 0.000001029 -0.000000472 0.000000442 8 7 -0.000000048 -0.000000067 0.000000010 9 7 -0.000000407 -0.000002123 -0.000001125 10 6 0.000000859 -0.000000784 0.000000296 11 6 0.000000839 -0.000000074 0.000000529 12 6 0.000000539 0.000000225 0.000000346 13 6 0.000000113 0.000000279 0.000000268 14 6 -0.000000131 0.000000629 0.000000111 15 6 -0.000000637 0.000000831 -0.000000058 16 6 -0.000000326 0.000000490 0.000000067 17 6 0.000000013 0.000000204 0.000000005 18 6 -0.000000209 -0.000000069 -0.000000076 19 6 -0.000000461 -0.000001709 -0.000001044 20 6 -0.000000208 -0.000000502 -0.000000384 21 6 -0.000000083 -0.000000713 -0.000000408 22 6 -0.000000194 -0.000001090 -0.000000541 23 6 -0.000000244 -0.000001388 -0.000000729 24 6 -0.000000458 -0.000001149 -0.000000805 25 6 -0.000000460 -0.000000708 -0.000000555 26 6 -0.000000014 0.000000562 0.000000230 27 6 -0.000000088 0.000000357 -0.000000020 28 6 -0.000000220 0.000000634 0.000000038 29 6 -0.000000043 0.000000953 0.000000383 30 6 0.000000137 0.000001133 0.000000545 31 6 0.000000026 0.000001009 0.000000405 32 1 0.000000984 -0.000001114 0.000000189 33 1 0.000000887 0.000000241 0.000000669 34 1 -0.000000192 -0.000000096 -0.000000167 35 1 -0.000000027 0.000000976 0.000000356 36 1 0.000000002 0.000000217 0.000000025 37 1 0.000000097 -0.000000565 -0.000000164 38 1 -0.000000040 -0.000001265 -0.000000522 39 1 -0.000000597 -0.000001327 -0.000000957 40 1 -0.000000483 -0.000000617 -0.000000571 41 1 -0.000000313 0.000000106 -0.000000135 42 1 -0.000000094 0.000001119 0.000000411 43 1 0.000000242 0.000001425 0.000000753 44 1 0.000000583 0.000000452 0.000000606 45 1 0.000000495 0.000000024 0.000000350 46 1 -0.000000725 0.000000550 -0.000000261 47 1 -0.000000746 0.000001031 -0.000000067 48 1 -0.000000637 0.000001012 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000615 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 0.000000034 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= -1.36D-11 DEPred=-2.98D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.18509777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167379D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 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0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D12 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10866 D13 0.04389 0.00000 0.00000 0.00000 0.00000 0.04389 D14 -1.55960 0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57805 0.00000 0.00000 -0.00000 -0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 0.00000 0.00000 -0.00000 -0.00000 1.54225 D18 -0.60329 0.00000 0.00000 -0.00000 -0.00000 -0.60329 D19 -2.64333 -0.00000 0.00000 -0.00000 -0.00000 -2.64333 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00248 -0.00000 0.00000 -0.00000 -0.00000 0.00248 D25 3.13263 0.00000 0.00000 -0.00000 -0.00000 3.13263 D26 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D29 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-0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.125795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695877 2 9 0 -1.993768 10.815515 2.800096 3 9 0 2.388004 9.358649 -0.035178 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111590 11.204810 5.090109 6 7 0 2.123544 10.932239 5.938792 7 7 0 2.689377 12.625402 4.551741 8 7 0 -0.489883 7.380826 6.490544 9 7 0 3.765745 4.211905 11.969813 10 6 0 3.042735 11.808908 5.576656 11 6 0 1.465904 12.211272 4.272131 12 6 0 -0.110281 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366642 7.119363 3.456405 16 6 0 -1.476257 7.894442 5.808791 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691935 11.259667 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115463 6.359778 10.059214 22 6 0 0.815420 5.786055 10.908555 23 6 0 2.015123 5.281618 10.386992 24 6 0 2.268611 5.359701 9.011273 25 6 0 1.327924 5.932792 8.170688 26 6 0 0.069553 9.646427 2.735329 27 6 0 1.185952 9.288720 1.978976 28 6 0 1.300799 9.718920 0.666416 29 6 0 0.337345 10.504868 0.054685 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000735 11.864031 6.076390 33 1 0 0.809917 12.608170 3.509857 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977891 4.142844 36 1 0 -2.733970 7.070127 8.957614 37 1 0 -1.029354 6.766332 10.479661 38 1 0 0.623662 5.733443 11.974787 39 1 0 3.196930 4.969050 8.608391 40 1 0 1.518723 5.986886 7.104746 41 1 0 1.958572 8.674412 2.424214 42 1 0 0.461073 10.822338 -0.974529 43 1 0 -1.567675 11.481690 0.370867 44 1 0 -0.941761 11.084260 4.839890 45 1 0 -0.250783 10.109813 6.149149 46 1 0 -0.486057 6.498851 3.638390 47 1 0 -2.261373 6.517982 3.635954 48 1 0 -1.366075 7.427760 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441710 3.878009 5.595186 2.844825 0.000000 6 N 5.932559 5.178541 6.183400 3.081119 1.348558 7 N 7.627053 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342716 12.683192 13.134189 9.003075 10.162459 10 C 7.212740 5.836307 6.158337 4.061085 2.081102 11 C 6.590345 4.010530 5.247917 3.810309 1.344467 12 C 4.083897 3.009821 5.825652 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920382 18 C 2.540604 6.347049 8.769555 4.067627 5.338468 19 C 8.183046 11.567435 12.235307 7.969155 9.163715 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722180 10.823924 6.068078 7.047836 22 C 6.069150 9.946563 11.619024 6.954022 7.956440 23 C 6.759137 10.210593 11.197448 6.756147 7.997346 24 C 6.292587 9.301210 9.891618 5.598227 7.132988 25 C 4.977818 7.982348 8.955250 4.460292 6.109905 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602606 1.352604 4.066225 3.684738 3.674167 32 H 8.000493 6.911407 6.799198 4.784351 3.123217 33 H 6.770913 3.402649 5.061325 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447638 7.245057 10.599163 6.036193 6.844087 37 H 4.418988 8.735084 11.356068 6.572395 7.302807 38 H 6.765738 10.809873 12.668633 7.976319 8.807537 39 H 7.118186 9.739651 9.728012 5.785079 7.457322 40 H 4.922087 7.360929 7.943737 3.609374 5.608142 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494619 3.840855 6.765600 2.718808 2.043684 46 H 4.204254 4.648604 5.471176 2.622917 5.177452 47 H 3.462098 4.386235 6.569879 3.940319 5.954645 48 H 4.608884 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177850 11.268242 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955383 0.000000 11 C 2.201402 1.321580 5.663891 11.337259 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724267 15 C 5.734253 6.925859 3.169080 10.357259 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031013 8.037041 2.305437 7.755986 7.346728 18 C 5.243600 7.367131 1.377548 6.858367 6.549690 19 C 8.245449 10.393311 6.482126 1.162500 9.107788 20 C 5.632263 7.869113 2.461145 5.389698 6.856534 21 C 6.549690 8.800991 3.730701 4.829857 7.730495 22 C 7.272754 9.523522 4.875031 3.508366 8.346546 23 C 7.192201 9.404038 5.085669 2.591194 8.173177 24 C 6.365090 8.535507 4.248330 3.508817 7.347662 25 C 5.532526 7.729254 2.867770 4.830918 6.648181 26 C 4.016761 4.363156 4.421263 11.334529 4.646426 27 C 4.388664 4.473573 5.177136 11.499835 4.768888 28 C 5.472385 5.046933 6.526385 12.812882 5.613630 29 C 6.164079 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406412 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358594 12.559019 5.422565 32 H 2.100242 2.150325 6.358955 9.661402 1.081913 33 H 3.230183 2.148998 6.156225 12.280270 3.145784 34 H 3.255716 5.040974 1.904535 8.155326 4.397419 35 H 5.083011 6.122872 3.320553 10.940878 6.138146 36 H 6.901060 8.926673 3.349461 7.712916 8.201051 37 H 6.922069 9.126769 4.072061 5.633705 8.127050 38 H 8.106193 10.337693 5.833589 3.491102 9.148730 39 H 6.621068 8.679502 4.888203 3.492273 7.483238 40 H 5.116813 7.208201 2.520875 5.645222 6.209156 41 H 4.180580 4.546511 4.919689 10.691038 4.575845 42 H 7.111251 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075383 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964747 4.116327 45 H 2.521520 4.186221 2.760633 9.208580 3.749924 46 H 5.635317 6.960763 2.985411 9.629151 6.663779 47 H 6.634472 7.915123 3.468625 10.540272 7.739107 48 H 6.076572 6.932348 4.175694 11.318304 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479210 17 C 7.207146 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379779 4.263668 3.667413 4.342863 19 C 10.375932 8.958923 8.918262 8.913416 9.256382 20 C 7.387261 5.359607 5.275726 4.929671 5.473853 21 C 8.380395 6.405430 6.522589 6.142144 6.763099 22 C 9.260057 7.483847 7.588122 7.339696 7.878682 23 C 9.258146 7.670874 7.619601 7.537171 7.927589 24 C 8.369458 6.824726 6.587475 6.593314 6.867899 25 C 7.391691 5.626491 5.332372 5.231773 5.558156 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125519 5.740505 5.870769 4.948528 5.668801 37 H 8.625955 6.561989 6.816684 6.309090 7.040207 38 H 10.099630 8.346834 8.550962 8.270924 8.856913 39 H 8.616808 7.279882 6.927653 7.069041 7.210616 40 H 6.838821 5.136510 4.613802 4.607240 4.787298 41 H 4.020807 3.824281 2.724741 3.859921 3.813220 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995473 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544272 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845203 8.738798 29 C 6.573676 8.983947 8.545369 12.896817 9.538313 30 C 5.869250 8.214852 7.958867 12.718918 9.087940 31 C 4.528002 6.853193 6.606903 11.479461 7.760304 32 H 6.769541 7.948970 7.063356 8.907654 7.160202 33 H 5.721094 7.615808 7.214211 11.288826 8.079671 34 H 2.422265 4.169646 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796654 5.699579 36 H 3.489473 1.080638 2.215284 6.603784 2.939299 37 H 4.825907 2.737477 2.728302 4.581501 2.162680 38 H 6.862877 5.066010 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033669 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132750 5.001088 9.872143 6.121532 45 H 2.554506 3.921227 3.532264 8.118605 4.475733 46 H 2.763839 4.791490 4.182293 8.565370 5.077944 47 H 2.689287 4.480345 4.393032 9.430391 5.579093 48 H 3.434350 5.703660 5.399136 10.233655 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029669 9.069753 9.021350 7.911975 6.702068 27 C 8.692677 9.599132 9.350889 8.127887 7.044126 28 C 10.075430 10.982005 10.709319 9.464465 8.405332 29 C 10.838700 11.844925 11.698455 10.508235 9.367745 30 C 10.322954 11.429226 11.445689 10.350140 9.120503 31 C 8.969672 10.099877 10.177890 9.134794 7.873261 32 H 7.943726 8.392726 8.114931 7.343031 6.834443 33 H 9.099055 10.063897 10.120567 9.215946 8.157962 34 H 5.100231 5.994693 5.839508 4.721669 3.527326 35 H 6.800814 8.069978 8.397360 7.540807 6.166300 36 H 2.928258 4.248904 5.272169 5.287178 4.290893 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243323 9.035123 8.655638 7.380568 6.398137 42 H 11.915969 12.911134 12.735729 11.524922 10.406444 43 H 11.054726 12.213201 12.312599 11.262880 10.000599 44 H 7.088360 8.245445 8.554774 7.776729 6.540895 45 H 5.419380 6.517946 6.812130 6.091196 4.901677 46 H 6.433014 7.420055 7.299397 6.144407 4.914538 47 H 6.774085 7.930517 8.086626 7.124354 5.812858 48 H 7.825883 8.928167 8.927566 7.816006 6.534539 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178348 7.192351 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210832 37 H 8.335300 9.139566 10.509385 11.159061 10.518854 38 H 10.049182 10.624142 12.009238 12.842792 12.380985 39 H 8.133339 8.164112 9.446245 10.582457 10.566444 40 H 5.880828 6.106256 7.444976 8.456429 8.301201 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732265 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028781 4.975161 0.000000 35 H 2.829669 7.117551 4.765312 3.473882 0.000000 36 H 7.851140 8.754383 8.538566 5.212290 5.205248 37 H 9.142113 8.406970 9.278370 5.630293 6.814952 38 H 11.035553 9.153132 10.906493 7.019335 8.938880 39 H 9.428646 7.389039 9.489417 5.009774 8.078514 40 H 7.113407 6.462100 7.567499 2.739419 5.624331 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958001 4.839484 6.929729 6.060678 43 H 2.135774 7.981627 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675754 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869896 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305348 0.000000 38 H 4.707839 2.456567 0.000000 39 H 6.301750 4.959169 4.305651 0.000000 40 H 4.763604 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801062 10.081901 7.314867 5.415131 42 H 11.087599 12.242182 13.914311 11.557605 9.474962 43 H 9.723906 11.167457 13.133745 11.531381 9.223007 44 H 6.023365 7.103464 9.054753 8.290125 6.096457 45 H 4.826322 5.526153 7.338618 6.660484 4.587248 46 H 5.802897 6.868021 8.444693 6.372252 4.036939 47 H 5.371059 6.958151 8.858615 7.544362 5.157878 48 H 6.700404 8.105632 9.917238 8.081467 5.697090 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869916 5.981672 4.903237 4.822849 48 H 3.550730 5.128711 4.541501 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509448950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2215 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000068 0.000000707 0.000000183 2 9 0.000000342 0.000001102 0.000000632 3 9 -0.000000349 0.000000433 -0.000000112 4 8 -0.000000160 -0.000000018 -0.000000111 5 7 0.000000648 -0.000000076 0.000000313 6 7 0.000000700 -0.000000592 0.000000199 7 7 0.000001026 -0.000000463 0.000000537 8 7 -0.000000451 0.000000209 -0.000000340 9 7 -0.000000518 -0.000002049 -0.000001222 10 6 0.000000950 -0.000000715 0.000000274 11 6 0.000000910 -0.000000139 0.000000575 12 6 0.000000403 0.000000138 0.000000479 13 6 -0.000000059 0.000000406 0.000000042 14 6 -0.000000247 0.000000690 0.000000237 15 6 -0.000000543 0.000000800 -0.000000065 16 6 0.000000232 0.000000326 0.000000130 17 6 -0.000000146 0.000000221 0.000000151 18 6 -0.000000088 -0.000000108 -0.000000204 19 6 -0.000000214 -0.000001887 -0.000000821 20 6 -0.000000185 -0.000000570 -0.000000254 21 6 -0.000000095 -0.000000665 -0.000000303 22 6 -0.000000123 -0.000001114 -0.000000531 23 6 -0.000000438 -0.000001276 -0.000000837 24 6 -0.000000454 -0.000001171 -0.000000832 25 6 -0.000000354 -0.000000810 -0.000000612 26 6 0.000000006 0.000000568 0.000000254 27 6 -0.000000269 0.000000431 0.000000114 28 6 -0.000000164 0.000000532 0.000000209 29 6 -0.000000118 0.000001010 0.000000309 30 6 0.000000084 0.000001150 0.000000546 31 6 0.000000248 0.000000871 0.000000596 32 1 0.000000964 -0.000001089 0.000000192 33 1 0.000000871 0.000000204 0.000000669 34 1 -0.000000118 -0.000000167 -0.000000165 35 1 -0.000000029 0.000000854 0.000000372 36 1 0.000000006 0.000000186 0.000000143 37 1 0.000000079 -0.000000495 -0.000000167 38 1 -0.000000014 -0.000001236 -0.000000520 39 1 -0.000000618 -0.000001365 -0.000000952 40 1 -0.000000534 -0.000000609 -0.000000602 41 1 -0.000000274 0.000000105 -0.000000183 42 1 -0.000000090 0.000001127 0.000000378 43 1 0.000000230 0.000001433 0.000000735 44 1 0.000000676 0.000000468 0.000000579 45 1 0.000000526 0.000000045 0.000000345 46 1 -0.000000792 0.000000549 -0.000000290 47 1 -0.000000752 0.000001035 -0.000000075 48 1 -0.000000637 0.000001013 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000046 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= 4.14D-11 DEPred=-7.13D-12 R=-5.81D+00 Trust test=-5.81D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.52415159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89849 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 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3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.125989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993771 10.815507 2.800090 3 9 0 2.388016 9.358658 -0.035169 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111580 11.204817 5.090110 6 7 0 2.123533 10.932250 5.938794 7 7 0 2.689361 12.625419 4.551748 8 7 0 -0.489882 7.380822 6.490542 9 7 0 3.765740 4.211885 11.969805 10 6 0 3.042720 11.808925 5.576663 11 6 0 1.465890 12.211281 4.272134 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343191 4.379383 15 6 0 -1.366632 7.119358 3.456405 16 6 0 -1.476254 7.894440 5.808789 17 6 0 -2.183979 7.277415 8.050792 18 6 0 -0.864777 7.031655 7.769282 19 6 0 2.980458 4.691919 11.259662 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115443 6.359813 10.059218 22 6 0 0.815439 5.786084 10.908557 23 6 0 2.015122 5.281607 10.386987 24 6 0 2.268592 5.359656 9.011264 25 6 0 1.327907 5.932752 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337351 10.504867 0.054686 30 6 0 -0.781142 10.868670 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000719 11.864054 6.076399 33 1 0 0.809902 12.608176 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977881 4.142840 36 1 0 -2.733963 7.070137 8.957618 37 1 0 -1.029318 6.766400 10.479669 38 1 0 0.623695 5.733501 11.974793 39 1 0 3.196896 4.968973 8.608376 40 1 0 1.518691 5.986820 7.104734 41 1 0 1.958580 8.674421 2.424222 42 1 0 0.461081 10.822337 -0.974528 43 1 0 -1.567674 11.481681 0.370861 44 1 0 -0.941770 11.084259 4.839886 45 1 0 -0.250791 10.109816 6.149149 46 1 0 -0.486047 6.498848 3.638394 47 1 0 -2.261363 6.517975 3.635951 48 1 0 -1.366061 7.427754 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917000 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441700 3.878010 5.595183 2.844826 0.000000 6 N 5.932549 5.178542 6.183396 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497264 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375937 9 N 9.342716 12.683197 13.134185 9.003076 10.162474 10 C 7.212729 5.836307 6.158336 4.061088 2.081102 11 C 6.590334 4.010531 5.247918 3.810312 1.344467 12 C 4.083887 3.009822 5.825651 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712530 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334363 9.519322 4.972453 5.920374 18 C 2.540604 6.347049 8.769553 4.067625 5.338466 19 C 8.183045 11.567439 12.235303 7.969156 9.163728 20 C 3.979620 7.630073 9.466299 4.743874 6.049295 21 C 4.695145 8.722172 10.823911 6.068065 7.047814 22 C 6.069151 9.946557 11.619012 6.954012 7.956424 23 C 6.759136 10.210597 11.197443 6.756147 7.997356 24 C 6.292585 9.301222 9.891624 5.598240 7.133024 25 C 4.977816 7.982361 8.955257 4.460307 6.109941 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684737 3.674166 32 H 8.000482 6.911408 6.799197 4.784354 3.123217 33 H 6.770903 3.402649 5.061327 4.301731 2.134859 34 H 4.095726 4.775149 5.736864 0.977393 3.242185 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844077 37 H 4.418991 8.735066 11.356046 6.572372 7.302762 38 H 6.765741 10.809862 12.668614 7.976303 8.807508 39 H 7.118183 9.739670 9.728026 5.785102 7.457378 40 H 4.922083 7.360949 7.943754 3.609407 5.608202 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765581 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494608 3.840856 6.765599 2.718808 2.043684 46 H 4.204259 4.648605 5.471180 2.622918 5.177454 47 H 3.462109 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443761 6.432130 0.000000 9 N 9.177868 11.268262 7.627241 0.000000 10 C 1.320834 1.357194 5.737818 9.955403 0.000000 11 C 2.201402 1.321580 5.663896 11.337275 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293312 4.409502 2.965170 10.001246 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925862 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031005 8.037033 2.305437 7.755985 7.346719 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245465 10.393328 6.482126 1.162500 9.107806 20 C 5.632267 7.869117 2.461145 5.389698 6.856537 21 C 6.549664 8.800964 3.730699 4.829858 7.730467 22 C 7.272735 9.523503 4.875029 3.508366 8.346526 23 C 7.192214 9.404052 5.085669 2.591194 8.173192 24 C 6.365133 8.535551 4.248332 3.508818 7.347709 25 C 5.532569 7.729296 2.867773 4.830918 6.648227 26 C 4.016759 4.363158 4.421262 11.334531 4.646427 27 C 4.388661 4.473575 5.177134 11.499833 4.768887 28 C 5.472382 5.046935 6.526384 12.812880 5.613629 29 C 6.164076 5.500205 7.201682 13.904156 6.285842 30 C 5.905936 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857244 5.358595 12.559022 5.422565 32 H 2.100242 2.150325 6.358960 9.661426 1.081913 33 H 3.230183 2.148998 6.156229 12.280285 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083013 6.122875 3.320553 10.940878 6.138149 36 H 6.901050 8.926662 3.349461 7.712912 8.201039 37 H 6.922017 9.126714 4.072055 5.633706 8.126993 38 H 8.106158 10.337655 5.833586 3.491101 9.148691 39 H 6.621136 8.679573 4.888206 3.492273 7.483315 40 H 5.116886 7.208273 2.520880 5.645223 6.209233 41 H 4.180577 4.546514 4.919688 10.691035 4.575845 42 H 7.111248 6.225436 8.275000 14.905523 7.110296 43 H 6.702892 6.075384 7.445078 14.691180 6.961551 44 H 3.259875 3.955162 4.079745 10.964759 4.116326 45 H 2.521520 4.186220 2.760638 9.208592 3.749924 46 H 5.635318 6.960768 2.985405 9.629139 6.663783 47 H 6.634472 7.915125 3.468623 10.540264 7.739109 48 H 6.076570 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207138 4.782703 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263667 3.667412 4.342863 19 C 10.375947 8.958932 8.918265 8.913416 9.256374 20 C 7.387264 5.359610 5.275726 4.929671 5.473850 21 C 8.380372 6.405412 6.522577 6.142141 6.763100 22 C 9.260041 7.483836 7.588113 7.339693 7.878682 23 C 9.258157 7.670882 7.619603 7.537169 7.927582 24 C 8.369495 6.824751 6.587488 6.593316 6.867886 25 C 7.391727 5.626518 5.332386 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386373 4.722949 3.806979 4.766706 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469286 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125509 5.740498 5.870765 4.948529 5.668806 37 H 8.625907 6.561953 6.816661 6.309084 7.040213 38 H 10.099599 8.346813 8.550947 8.270920 8.856915 39 H 8.616867 7.279922 6.927675 7.069044 7.210600 40 H 6.838883 5.136556 4.613830 4.607244 4.787278 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697687 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220779 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220414 2.783239 2.168477 1.092511 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719432 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403112 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280309 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359232 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718920 9.087940 31 C 4.528002 6.853192 6.606902 11.479463 7.760304 32 H 6.769541 7.948960 7.063354 8.907675 7.160206 33 H 5.721093 7.615801 7.214210 11.288839 8.079674 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737484 2.728302 4.581503 2.162680 38 H 6.862875 5.066013 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407323 40 H 3.779971 4.033662 2.685930 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892266 42 H 7.638013 10.050832 9.621921 13.914190 10.608676 43 H 6.515191 8.777074 8.662183 13.614417 9.866040 44 H 3.376299 5.132744 5.001088 9.872153 6.121536 45 H 2.554505 3.921219 3.532263 8.118616 4.475737 46 H 2.763839 4.791493 4.182291 8.565359 5.077938 47 H 2.689289 4.480353 4.393034 9.430384 5.579092 48 H 3.434350 5.703664 5.399135 10.233646 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029658 9.069743 9.021350 7.911986 6.702079 27 C 8.692664 9.599120 9.350886 8.127895 7.044136 28 C 10.075418 10.981993 10.709316 9.464472 8.405340 29 C 10.838689 11.844915 11.698454 10.508244 9.367754 30 C 10.322944 11.429218 11.445690 10.350150 9.120513 31 C 8.969662 10.099869 10.177891 9.134805 7.873272 32 H 7.943696 8.392704 8.114947 7.343084 6.834492 33 H 9.099034 10.063882 10.120576 9.215980 8.157994 34 H 5.100219 5.994684 5.839508 4.721681 3.527340 35 H 6.800811 8.069976 8.397360 7.540810 6.166303 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243310 9.035110 8.655635 7.380576 6.398147 42 H 11.915958 12.911124 12.735727 11.524930 10.406453 43 H 11.054717 12.213193 12.312600 11.262890 10.000609 44 H 7.088345 8.245436 8.554783 7.776754 6.540921 45 H 5.419362 6.517935 6.812139 6.091224 4.901708 46 H 6.433014 7.420052 7.299386 6.144390 4.914521 47 H 6.774094 7.930522 8.086620 7.124337 5.812840 48 H 7.825883 8.928165 8.927558 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415525 7.178348 7.192351 33 H 3.149598 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631567 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335279 9.139544 10.509364 11.159041 10.518835 38 H 10.049167 10.624125 12.009221 12.842776 12.380971 39 H 8.133358 8.164130 9.446261 10.582473 10.566461 40 H 5.880851 6.106278 7.444995 8.456447 8.301220 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829672 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754371 8.538557 5.212287 5.205248 37 H 9.142093 8.406910 9.278326 5.630272 6.814944 38 H 11.035539 9.153089 10.906464 7.019321 8.938876 39 H 9.428664 7.389126 9.489470 5.009794 8.078519 40 H 7.113428 6.462183 7.567553 2.739452 5.624336 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981627 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675752 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025013 46 H 4.245931 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707845 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801040 10.081882 7.314885 5.415155 42 H 11.087599 12.242162 13.914295 11.557621 9.474979 43 H 9.723906 11.167439 13.133732 11.531398 9.223025 44 H 6.023359 7.103430 9.054734 8.290162 6.096498 45 H 4.826313 5.526114 7.338596 6.660526 4.587298 46 H 5.802900 6.868025 8.444693 6.372230 4.036912 47 H 5.371069 6.958170 8.858626 7.544336 5.157847 48 H 6.700410 8.105635 9.917238 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194527 6.083157 1.772332 0.000000 46 H 3.490492 6.392859 6.056014 4.762065 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550729 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9507850931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000015 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000047 0.000000635 0.000000366 2 9 0.000000336 0.000001102 0.000000699 3 9 -0.000000425 0.000000430 -0.000000043 4 8 -0.000000116 -0.000000038 -0.000000078 5 7 0.000000742 -0.000000249 0.000000508 6 7 0.000000688 -0.000000546 0.000000257 7 7 0.000001009 -0.000000504 0.000000430 8 7 0.000000074 -0.000000144 0.000000120 9 7 -0.000000391 -0.000002137 -0.000001113 10 6 0.000000860 -0.000000772 0.000000287 11 6 0.000000808 -0.000000035 0.000000494 12 6 0.000000578 0.000000243 0.000000302 13 6 0.000000151 0.000000222 0.000000311 14 6 -0.000000083 0.000000624 0.000000081 15 6 -0.000000675 0.000000848 -0.000000062 16 6 -0.000000506 0.000000528 0.000000052 17 6 0.000000052 0.000000216 -0.000000047 18 6 -0.000000214 -0.000000070 -0.000000055 19 6 -0.000000489 -0.000001682 -0.000001066 20 6 -0.000000220 -0.000000476 -0.000000441 21 6 -0.000000066 -0.000000733 -0.000000414 22 6 -0.000000207 -0.000001077 -0.000000543 23 6 -0.000000234 -0.000001399 -0.000000730 24 6 -0.000000465 -0.000001150 -0.000000790 25 6 -0.000000479 -0.000000684 -0.000000545 26 6 -0.000000007 0.000000563 0.000000193 27 6 -0.000000074 0.000000352 -0.000000039 28 6 -0.000000251 0.000000670 0.000000001 29 6 -0.000000013 0.000000936 0.000000401 30 6 0.000000153 0.000001124 0.000000557 31 6 -0.000000012 0.000001023 0.000000370 32 1 0.000000981 -0.000001123 0.000000193 33 1 0.000000905 0.000000243 0.000000686 34 1 -0.000000212 -0.000000077 -0.000000171 35 1 -0.000000015 0.000001008 0.000000353 36 1 -0.000000010 0.000000224 0.000000007 37 1 0.000000102 -0.000000569 -0.000000156 38 1 -0.000000036 -0.000001261 -0.000000528 39 1 -0.000000598 -0.000001333 -0.000000958 40 1 -0.000000472 -0.000000635 -0.000000566 41 1 -0.000000324 0.000000108 -0.000000121 42 1 -0.000000096 0.000001116 0.000000419 43 1 0.000000242 0.000001424 0.000000751 44 1 0.000000559 0.000000447 0.000000622 45 1 0.000000484 0.000000027 0.000000352 46 1 -0.000000702 0.000000549 -0.000000252 47 1 -0.000000741 0.000001027 -0.000000068 48 1 -0.000000636 0.000001006 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000043 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= -4.91D-11 DEPred=-1.13D-11 R= 4.36D+00 Trust test= 4.36D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.51891313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.945296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976949 6.695877 2 9 0 -1.993769 10.815513 2.800095 3 9 0 2.388007 9.358652 -0.035176 4 8 0 1.080971 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123541 10.932240 5.938793 7 7 0 2.689374 12.625404 4.551743 8 7 0 -0.489883 7.380825 6.490544 9 7 0 3.765745 4.211902 11.969811 10 6 0 3.042732 11.808910 5.576658 11 6 0 1.465901 12.211273 4.272133 12 6 0 -0.110282 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343194 4.379384 15 6 0 -1.366640 7.119362 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277409 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691933 11.259667 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115459 6.359787 10.059215 22 6 0 0.815425 5.786063 10.908555 23 6 0 2.015123 5.281617 10.386991 24 6 0 2.268607 5.359691 9.011271 25 6 0 1.327920 5.932783 8.170687 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185953 9.288722 1.978977 28 6 0 1.300801 9.718922 0.666417 29 6 0 0.337346 10.504869 0.054685 30 6 0 -0.781145 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000732 11.864034 6.076392 33 1 0 0.809914 12.608171 3.509858 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977889 4.142843 36 1 0 -2.733969 7.070128 8.957614 37 1 0 -1.029346 6.766349 10.479662 38 1 0 0.623670 5.733458 11.974788 39 1 0 3.196922 4.969032 8.608388 40 1 0 1.518715 5.986870 7.104743 41 1 0 1.958574 8.674415 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567676 11.481688 0.370866 44 1 0 -0.941763 11.084260 4.839889 45 1 0 -0.250785 10.109813 6.149149 46 1 0 -0.486055 6.498851 3.638390 47 1 0 -2.261371 6.517981 3.635953 48 1 0 -1.366072 7.427759 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441708 3.878010 5.595185 2.844825 0.000000 6 N 5.932557 5.178542 6.183399 3.081118 1.348558 7 N 7.627051 5.317501 5.639355 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342716 12.683193 13.134189 9.003075 10.162461 10 C 7.212737 5.836307 6.158337 4.061085 2.081102 11 C 6.590342 4.010531 5.247917 3.810310 1.344467 12 C 4.083895 3.009821 5.825651 2.419679 1.444906 13 C 4.031212 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049900 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334364 9.519323 4.972456 5.920380 18 C 2.540604 6.347049 8.769555 4.067627 5.338467 19 C 8.183046 11.567435 12.235307 7.969155 9.163716 20 C 3.979620 7.630072 9.466302 4.743875 6.049292 21 C 4.695144 8.722177 10.823921 6.068075 7.047830 22 C 6.069150 9.946561 11.619022 6.954020 7.956435 23 C 6.759137 10.210594 11.197447 6.756147 7.997347 24 C 6.292587 9.301213 9.891620 5.598230 7.132995 25 C 4.977818 7.982351 8.955252 4.460295 6.109912 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000490 6.911408 6.799197 4.784351 3.123217 33 H 6.770911 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736867 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844084 37 H 4.418989 8.735079 11.356063 6.572390 7.302795 38 H 6.765739 10.809869 12.668629 7.976315 8.807529 39 H 7.118185 9.739655 9.728016 5.785084 7.457334 40 H 4.922086 7.360933 7.943742 3.609382 5.608155 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146275 2.310779 6.150719 3.359431 2.072050 45 H 3.494617 3.840855 6.765600 2.718808 2.043684 46 H 4.204255 4.648604 5.471177 2.622917 5.177452 47 H 3.462100 4.386235 6.569879 3.940318 5.954645 48 H 4.608885 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177852 11.268244 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955385 0.000000 11 C 2.201402 1.321580 5.663892 11.337260 2.085684 12 C 2.431923 3.599884 3.369580 10.035224 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044095 5.724266 15 C 5.734253 6.925859 3.169079 10.357257 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983160 17 C 6.031011 8.037039 2.305437 7.755986 7.346726 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245450 10.393312 6.482126 1.162500 9.107789 20 C 5.632263 7.869112 2.461145 5.389698 6.856533 21 C 6.549682 8.800983 3.730701 4.829858 7.730487 22 C 7.272748 9.523515 4.875030 3.508366 8.346539 23 C 7.192202 9.404039 5.085669 2.591194 8.173178 24 C 6.365098 8.535516 4.248330 3.508818 7.347671 25 C 5.532534 7.729262 2.867771 4.830918 6.648190 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046934 6.526385 12.812882 5.613630 29 C 6.164078 5.500204 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358955 9.661404 1.081913 33 H 3.230183 2.148998 6.156225 12.280272 3.145784 34 H 3.255716 5.040975 1.904534 8.155326 4.397419 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901058 8.926670 3.349461 7.712915 8.201048 37 H 6.922055 9.126754 4.072060 5.633705 8.127035 38 H 8.106183 10.337682 5.833588 3.491102 9.148718 39 H 6.621082 8.679516 4.888204 3.492273 7.483254 40 H 5.116829 7.208217 2.520876 5.645223 6.209172 41 H 4.180579 4.546511 4.919689 10.691037 4.575845 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075384 7.445077 14.691177 6.961552 44 H 3.259876 3.955163 4.079741 10.964749 4.116327 45 H 2.521520 4.186221 2.760633 9.208582 3.749924 46 H 5.635316 6.960763 2.985410 9.629149 6.663779 47 H 6.634471 7.915123 3.468625 10.540271 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207144 4.782708 4.811488 3.912241 4.669197 18 C 6.670126 4.379779 4.263668 3.667413 4.342863 19 C 10.375934 8.958924 8.918262 8.913416 9.256381 20 C 7.387260 5.359607 5.275726 4.929671 5.473853 21 C 8.380389 6.405425 6.522586 6.142143 6.763099 22 C 9.260052 7.483844 7.588119 7.339695 7.878683 23 C 9.258147 7.670875 7.619601 7.537170 7.927588 24 C 8.369465 6.824731 6.587478 6.593315 6.867896 25 C 7.391698 5.626497 5.332375 5.231774 5.558154 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061165 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125516 5.740504 5.870768 4.948528 5.668802 37 H 8.625943 6.561980 6.816678 6.309089 7.040208 38 H 10.099621 8.346828 8.550958 8.270923 8.856914 39 H 8.616820 7.279891 6.927658 7.069042 7.210613 40 H 6.838835 5.136521 4.613809 4.607241 4.787294 41 H 4.020807 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025656 2.501336 3.715850 1.402424 22 C 5.975339 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942239 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359234 28 C 6.122481 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958867 12.718919 9.087940 31 C 4.528002 6.853193 6.606902 11.479461 7.760304 32 H 6.769540 7.948967 7.063354 8.907655 7.160201 33 H 5.721094 7.615806 7.214210 11.288828 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767671 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737479 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881638 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621923 13.914191 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376299 5.132749 5.001088 9.872144 6.121533 45 H 2.554505 3.921225 3.532263 8.118606 4.475734 46 H 2.763839 4.791491 4.182293 8.565369 5.077943 47 H 2.689288 4.480346 4.393032 9.430390 5.579093 48 H 3.434350 5.703661 5.399136 10.233654 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029667 9.069750 9.021349 7.911978 6.702071 27 C 8.692674 9.599129 9.350888 8.127889 7.044128 28 C 10.075428 10.982002 10.709318 9.464467 8.405335 29 C 10.838697 11.844923 11.698455 10.508238 9.367747 30 C 10.322951 11.429224 11.445689 10.350143 9.120505 31 C 8.969670 10.099874 10.177890 9.134796 7.873264 32 H 7.943717 8.392718 8.114932 7.343041 6.834452 33 H 9.099049 10.063892 10.120567 9.215953 8.157969 34 H 5.100228 5.994691 5.839508 4.721672 3.527330 35 H 6.800813 8.069977 8.397360 7.540807 6.166301 36 H 2.928259 4.248904 5.272169 5.287176 4.290891 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243320 9.035120 8.655638 7.380570 6.398140 42 H 11.915966 12.911132 12.735729 11.524924 10.406447 43 H 11.054724 12.213199 12.312599 11.262882 10.000601 44 H 7.088356 8.245442 8.554776 7.776734 6.540901 45 H 5.419375 6.517943 6.812131 6.091202 4.901684 46 H 6.433014 7.420055 7.299395 6.144404 4.914534 47 H 6.774087 7.930518 8.086625 7.124351 5.812854 48 H 7.825884 8.928167 8.927565 7.816004 6.534537 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083367 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100735 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335295 9.139561 10.509380 11.159056 10.518849 38 H 10.049178 10.624138 12.009234 12.842788 12.380982 39 H 8.133344 8.164117 9.446250 10.582461 10.566448 40 H 5.880834 6.106262 7.444981 8.456433 8.301205 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651389 4.732266 5.437749 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401825 48 H 2.662818 3.187499 3.923651 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117551 4.765313 3.473882 0.000000 36 H 7.851140 8.754380 8.538564 5.212289 5.205248 37 H 9.142108 8.406953 9.278359 5.630288 6.814950 38 H 11.035549 9.153119 10.906485 7.019331 8.938879 39 H 9.428650 7.389057 9.489428 5.009779 8.078515 40 H 7.113413 6.462118 7.567511 2.739427 5.624332 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245928 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305353 0.000000 38 H 4.707840 2.456568 0.000000 39 H 6.301748 4.959169 4.305651 0.000000 40 H 4.763601 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801057 10.081896 7.314872 5.415137 42 H 11.087599 12.242177 13.914307 11.557610 9.474967 43 H 9.723906 11.167452 13.133741 11.531385 9.223011 44 H 6.023364 7.103455 9.054748 8.290133 6.096466 45 H 4.826320 5.526143 7.338612 6.660493 4.587260 46 H 5.802897 6.868022 8.444694 6.372248 4.036934 47 H 5.371061 6.958156 8.858618 7.544356 5.157871 48 H 6.700405 8.105633 9.917239 8.081464 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490488 6.392857 6.056012 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509371550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000010 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2772 382. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000025 0.000000695 0.000000206 2 9 0.000000332 0.000001107 0.000000644 3 9 -0.000000353 0.000000432 -0.000000105 4 8 -0.000000155 -0.000000019 -0.000000119 5 7 0.000000645 -0.000000067 0.000000332 6 7 0.000000703 -0.000000588 0.000000205 7 7 0.000001023 -0.000000452 0.000000514 8 7 -0.000000373 0.000000177 -0.000000304 9 7 -0.000000441 -0.000002100 -0.000001152 10 6 0.000000942 -0.000000732 0.000000282 11 6 0.000000904 -0.000000143 0.000000559 12 6 0.000000415 0.000000149 0.000000457 13 6 -0.000000047 0.000000402 0.000000060 14 6 -0.000000227 0.000000672 0.000000209 15 6 -0.000000559 0.000000802 -0.000000064 16 6 0.000000107 0.000000361 0.000000098 17 6 -0.000000139 0.000000228 0.000000129 18 6 -0.000000114 -0.000000107 -0.000000183 19 6 -0.000000516 -0.000001694 -0.000001095 20 6 -0.000000192 -0.000000552 -0.000000294 21 6 -0.000000070 -0.000000693 -0.000000244 22 6 0.000000026 -0.000001174 -0.000000577 23 6 -0.000000333 -0.000001340 -0.000000744 24 6 -0.000000471 -0.000001190 -0.000000655 25 6 -0.000000309 -0.000000826 -0.000000596 26 6 0.000000010 0.000000559 0.000000249 27 6 -0.000000259 0.000000426 0.000000105 28 6 -0.000000184 0.000000549 0.000000184 29 6 -0.000000102 0.000000995 0.000000324 30 6 0.000000093 0.000001148 0.000000544 31 6 0.000000240 0.000000878 0.000000570 32 1 0.000000967 -0.000001088 0.000000195 33 1 0.000000882 0.000000206 0.000000682 34 1 -0.000000119 -0.000000170 -0.000000155 35 1 -0.000000024 0.000000867 0.000000377 36 1 -0.000000005 0.000000188 0.000000141 37 1 0.000000063 -0.000000495 -0.000000167 38 1 -0.000000033 -0.000001225 -0.000000559 39 1 -0.000000650 -0.000001344 -0.000000966 40 1 -0.000000532 -0.000000609 -0.000000614 41 1 -0.000000280 0.000000104 -0.000000174 42 1 -0.000000092 0.000001127 0.000000383 43 1 0.000000229 0.000001434 0.000000736 44 1 0.000000676 0.000000465 0.000000592 45 1 0.000000520 0.000000041 0.000000348 46 1 -0.000000785 0.000000550 -0.000000286 47 1 -0.000000748 0.000001034 -0.000000076 48 1 -0.000000637 0.000001011 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000617 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 0.000000041 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 2.36D-11 DEPred=-6.95D-12 R=-3.40D+00 Trust test=-3.40D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.70741639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 -0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92863 0.00000 0.00000 0.00000 0.00000 0.92863 D31 3.04467 0.00000 0.00000 0.00000 0.00000 3.04467 D32 -1.12491 0.00000 0.00000 0.00000 0.00000 -1.12491 D33 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D34 -1.11036 -0.00000 0.00000 -0.00000 -0.00000 -1.11036 D35 1.00324 0.00000 0.00000 0.00000 0.00000 1.00324 D36 -1.13811 -0.00000 0.00000 0.00000 0.00000 -1.13811 D37 0.97793 -0.00000 0.00000 -0.00000 -0.00000 0.97793 D38 3.09153 0.00000 0.00000 0.00000 0.00000 3.09153 D39 -1.05474 0.00000 0.00000 0.00000 0.00000 -1.05473 D40 1.07356 0.00000 0.00000 0.00000 0.00000 1.07356 D41 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D42 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D43 -1.03663 0.00000 0.00000 0.00000 0.00000 -1.03663 D44 1.02777 -0.00000 0.00000 0.00000 0.00000 1.02777 D45 1.01204 -0.00000 0.00000 0.00000 0.00000 1.01204 D46 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D47 -1.07845 -0.00000 0.00000 -0.00000 -0.00000 -1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80571 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 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-0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.124840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695879 2 9 0 -1.993772 10.815506 2.800089 3 9 0 2.388017 9.358659 -0.035168 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111579 11.204816 5.090111 6 7 0 2.123532 10.932250 5.938795 7 7 0 2.689360 12.625419 4.551749 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765740 4.211885 11.969805 10 6 0 3.042719 11.808925 5.576664 11 6 0 1.465889 12.211282 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366631 7.119357 3.456405 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183979 7.277416 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691919 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359816 10.059219 22 6 0 0.815441 5.786087 10.908557 23 6 0 2.015122 5.281607 10.386987 24 6 0 2.268591 5.359653 9.011263 25 6 0 1.327905 5.932749 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288726 1.978981 28 6 0 1.300808 9.718925 0.666421 29 6 0 0.337352 10.504868 0.054686 30 6 0 -0.781142 10.868670 0.796917 31 6 0 -0.894114 10.438529 2.108584 32 1 0 4.000717 11.864054 6.076401 33 1 0 0.809902 12.608177 3.509860 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977881 4.142839 36 1 0 -2.733963 7.070137 8.957619 37 1 0 -1.029315 6.766406 10.479669 38 1 0 0.623698 5.733506 11.974794 39 1 0 3.196893 4.968968 8.608375 40 1 0 1.518688 5.986815 7.104733 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461082 10.822337 -0.974528 43 1 0 -1.567674 11.481681 0.370861 44 1 0 -0.941770 11.084259 4.839885 45 1 0 -0.250792 10.109815 6.149148 46 1 0 -0.486046 6.498848 3.638393 47 1 0 -2.261362 6.517975 3.635950 48 1 0 -1.366061 7.427753 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441699 3.878010 5.595183 2.844826 0.000000 6 N 5.932548 5.178542 6.183396 3.081119 1.348558 7 N 7.627041 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401286 2.756797 4.375937 9 N 9.342715 12.683197 13.134184 9.003075 10.162473 10 C 7.212728 5.836308 6.158336 4.061088 2.081102 11 C 6.590334 4.010532 5.247918 3.810312 1.344467 12 C 4.083886 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567439 12.235302 7.969155 9.163727 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722170 10.823909 6.068064 7.047811 22 C 6.069151 9.946557 11.619010 6.954010 7.956422 23 C 6.759136 10.210597 11.197443 6.756147 7.997355 24 C 6.292585 9.301223 9.891625 5.598241 7.133025 25 C 4.977816 7.982362 8.955258 4.460308 6.109942 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703924 31 C 5.602603 1.352604 4.066224 3.684738 3.674167 32 H 8.000481 6.911409 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061327 4.301731 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242185 35 H 2.843761 2.286313 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844076 37 H 4.418991 8.735064 11.356045 6.572370 7.302757 38 H 6.765741 10.809860 12.668613 7.976301 8.807504 39 H 7.118183 9.739672 9.728027 5.785103 7.457381 40 H 4.922082 7.360951 7.943756 3.609409 5.608207 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146267 2.310780 6.150718 3.359431 2.072049 45 H 3.494607 3.840856 6.765599 2.718809 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177454 47 H 3.462110 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177867 11.268261 7.627240 0.000000 10 C 1.320834 1.357194 5.737817 9.955402 0.000000 11 C 2.201402 1.321580 5.663896 11.337274 2.085684 12 C 2.431923 3.599885 3.369583 10.035233 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044093 5.724268 15 C 5.734253 6.925862 3.169076 10.357249 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031003 8.037031 2.305437 7.755985 7.346718 18 C 5.243597 7.367129 1.377548 6.858366 6.549687 19 C 8.245464 10.393327 6.482125 1.162500 9.107805 20 C 5.632266 7.869116 2.461145 5.389698 6.856536 21 C 6.549660 8.800961 3.730698 4.829857 7.730463 22 C 7.272732 9.523499 4.875029 3.508365 8.346522 23 C 7.192213 9.404050 5.085669 2.591194 8.173190 24 C 6.365135 8.535553 4.248332 3.508817 7.347711 25 C 5.532571 7.729298 2.867773 4.830918 6.648229 26 C 4.016759 4.363158 4.421262 11.334530 4.646427 27 C 4.388661 4.473575 5.177134 11.499832 4.768888 28 C 5.472382 5.046935 6.526384 12.812879 5.613630 29 C 6.164077 5.500205 7.201682 13.904156 6.285843 30 C 5.905937 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857245 5.358595 12.559022 5.422566 32 H 2.100242 2.150325 6.358960 9.661424 1.081913 33 H 3.230183 2.148998 6.156228 12.280284 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320554 10.940878 6.138149 36 H 6.901048 8.926660 3.349461 7.712912 8.201037 37 H 6.922011 9.126709 4.072055 5.633705 8.126987 38 H 8.106153 10.337650 5.833586 3.491101 9.148685 39 H 6.621140 8.679576 4.888207 3.492273 7.483319 40 H 5.116891 7.208277 2.520880 5.645223 6.209237 41 H 4.180577 4.546514 4.919688 10.691034 4.575845 42 H 7.111249 6.225437 8.275000 14.905522 7.110297 43 H 6.702893 6.075385 7.445077 14.691179 6.961552 44 H 3.259875 3.955161 4.079745 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208592 3.749924 46 H 5.635317 6.960768 2.985405 9.629138 6.663782 47 H 6.634472 7.915125 3.468622 10.540263 7.739109 48 H 6.076570 6.932350 4.175690 11.318293 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782702 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375946 8.958932 8.918264 8.913415 9.256373 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380369 6.405411 6.522576 6.142140 6.763101 22 C 9.260038 7.483834 7.588112 7.339692 7.878682 23 C 9.258156 7.670881 7.619603 7.537169 7.927582 24 C 8.369497 6.824753 6.587489 6.593316 6.867885 25 C 7.391729 5.626520 5.332387 5.231775 5.558143 26 C 3.300000 2.514538 1.523586 2.534765 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661237 28 C 4.386373 4.722949 3.806979 4.766706 4.653708 29 C 4.687465 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659675 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469286 3.061162 35 H 4.898404 2.735574 2.167468 1.093475 2.153836 36 H 8.125507 5.740497 5.870765 4.948529 5.668807 37 H 8.625902 6.561949 6.816659 6.309083 7.040213 38 H 10.099594 8.346810 8.550946 8.270919 8.856915 39 H 8.616871 7.279925 6.927677 7.069044 7.210599 40 H 6.838887 5.136560 4.613832 4.607244 4.787277 41 H 4.020809 3.824280 2.724741 3.859923 3.813222 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995475 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168477 1.092512 47 H 6.834536 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827295 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735013 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227198 0.000000 21 C 4.719431 3.025659 2.501336 3.715849 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451105 2.423843 25 C 4.158133 3.762424 2.485271 3.716503 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511036 7.359231 28 C 6.122481 8.522538 7.896949 11.845199 8.738796 29 C 6.573675 8.983946 8.545367 12.896816 9.538312 30 C 5.869250 8.214850 7.958866 12.718919 9.087940 31 C 4.528002 6.853191 6.606901 11.479462 7.760304 32 H 6.769540 7.948959 7.063353 8.907673 7.160204 33 H 5.721093 7.615800 7.214209 11.288838 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603781 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685930 4.590964 2.151840 41 H 4.884850 7.125357 6.264159 9.745232 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614416 9.866039 44 H 3.376299 5.132744 5.001088 9.872153 6.121536 45 H 2.554505 3.921218 3.532262 8.118616 4.475737 46 H 2.763839 4.791493 4.182291 8.565358 5.077938 47 H 2.689289 4.480354 4.393034 9.430383 5.579092 48 H 3.434350 5.703665 5.399135 10.233645 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402059 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069742 9.021349 7.911987 6.702080 27 C 8.692663 9.599119 9.350886 8.127896 7.044136 28 C 10.075417 10.981992 10.709315 9.464473 8.405341 29 C 10.838688 11.844914 11.698453 10.508244 9.367754 30 C 10.322943 11.429217 11.445689 10.350151 9.120514 31 C 8.969661 10.099868 10.177890 9.134805 7.873273 32 H 7.943692 8.392700 8.114946 7.343086 6.834494 33 H 9.099031 10.063879 10.120576 9.215981 8.157996 34 H 5.100218 5.994683 5.839508 4.721682 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290885 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035109 8.655635 7.380577 6.398148 42 H 11.915957 12.911123 12.735727 11.524930 10.406453 43 H 11.054716 12.213192 12.312600 11.262890 10.000610 44 H 7.088344 8.245435 8.554783 7.776755 6.540923 45 H 5.419360 6.517933 6.812139 6.091226 4.901710 46 H 6.433014 7.420053 7.299386 6.144389 4.914520 47 H 6.774095 7.930523 8.086620 7.124336 5.812839 48 H 7.825884 8.928165 8.927558 7.815993 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385011 32 H 5.615573 5.598574 6.415525 7.178348 7.192351 33 H 3.149599 3.674746 4.083369 4.072522 3.594073 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039955 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335277 9.139542 10.509362 11.159039 10.518833 38 H 10.049165 10.624123 12.009219 12.842775 12.380970 39 H 8.133359 8.164131 9.446262 10.582475 10.566463 40 H 5.880853 6.106280 7.444997 8.456449 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742133 3.991985 4.930628 4.986981 4.051897 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635002 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538556 5.212286 5.205248 37 H 9.142092 8.406903 9.278322 5.630271 6.814944 38 H 11.035538 9.153082 10.906460 7.019319 8.938875 39 H 9.428665 7.389130 9.489473 5.009796 8.078520 40 H 7.113430 6.462188 7.567557 2.739454 5.624336 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981628 4.095751 6.552526 4.572884 44 H 2.806999 5.154147 2.675752 3.642081 2.556319 45 H 4.104641 4.599780 3.785859 2.555358 3.025012 46 H 4.245930 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512084 48 H 3.062222 7.870174 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305367 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763592 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801038 10.081881 7.314886 5.415157 42 H 11.087598 12.242160 13.914294 11.557622 9.474981 43 H 9.723906 11.167437 13.133730 11.531399 9.223026 44 H 6.023359 7.103427 9.054731 8.290165 6.096501 45 H 4.826312 5.526110 7.338594 6.660529 4.587302 46 H 5.802901 6.868026 8.444694 6.372229 4.036911 47 H 5.371070 6.958172 8.858627 7.544335 5.157845 48 H 6.700410 8.105636 9.917239 8.081450 5.697072 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490492 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822849 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508274643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2364 79. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000051 0.000000642 0.000000342 2 9 0.000000330 0.000001107 0.000000696 3 9 -0.000000413 0.000000427 -0.000000054 4 8 -0.000000119 -0.000000032 -0.000000074 5 7 0.000000715 -0.000000209 0.000000468 6 7 0.000000715 -0.000000564 0.000000285 7 7 0.000000981 -0.000000511 0.000000430 8 7 0.000000035 -0.000000117 0.000000085 9 7 -0.000000411 -0.000002125 -0.000001129 10 6 0.000000867 -0.000000764 0.000000283 11 6 0.000000837 -0.000000034 0.000000493 12 6 0.000000555 0.000000215 0.000000310 13 6 0.000000135 0.000000252 0.000000276 14 6 -0.000000100 0.000000615 0.000000102 15 6 -0.000000667 0.000000847 -0.000000063 16 6 -0.000000477 0.000000523 0.000000061 17 6 0.000000037 0.000000217 -0.000000036 18 6 -0.000000183 -0.000000081 -0.000000058 19 6 -0.000000373 -0.000001753 -0.000000965 20 6 -0.000000223 -0.000000478 -0.000000439 21 6 -0.000000075 -0.000000726 -0.000000404 22 6 -0.000000270 -0.000001049 -0.000000523 23 6 -0.000000267 -0.000001381 -0.000000746 24 6 -0.000000461 -0.000001140 -0.000000873 25 6 -0.000000475 -0.000000687 -0.000000561 26 6 0.000000002 0.000000563 0.000000186 27 6 -0.000000107 0.000000363 -0.000000015 28 6 -0.000000248 0.000000660 0.000000022 29 6 -0.000000016 0.000000940 0.000000387 30 6 0.000000135 0.000001130 0.000000563 31 6 0.000000036 0.000000997 0.000000388 32 1 0.000000979 -0.000001124 0.000000192 33 1 0.000000908 0.000000237 0.000000695 34 1 -0.000000207 -0.000000083 -0.000000167 35 1 -0.000000009 0.000000994 0.000000357 36 1 -0.000000015 0.000000220 0.000000023 37 1 0.000000100 -0.000000568 -0.000000160 38 1 -0.000000036 -0.000001262 -0.000000521 39 1 -0.000000589 -0.000001336 -0.000000959 40 1 -0.000000476 -0.000000632 -0.000000562 41 1 -0.000000322 0.000000109 -0.000000128 42 1 -0.000000096 0.000001118 0.000000413 43 1 0.000000240 0.000001427 0.000000747 44 1 0.000000574 0.000000445 0.000000626 45 1 0.000000491 0.000000031 0.000000353 46 1 -0.000000712 0.000000550 -0.000000257 47 1 -0.000000739 0.000001027 -0.000000070 48 1 -0.000000636 0.000001002 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000617 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 0.000000040 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= -9.09D-13 DEPred=-8.12D-12 R= 1.12D-01 Trust test= 1.12D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.27813163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-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 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 -0.00000 -0.00000 1.85577 A3 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A4 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A5 2.25663 -0.00000 0.00000 -0.00000 -0.00000 2.25663 A6 1.78802 -0.00000 0.00000 -0.00000 -0.00000 1.78802 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A9 2.00993 0.00000 0.00000 0.00000 0.00000 2.00993 A10 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A11 2.15160 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96623 -0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A17 1.85944 0.00000 0.00000 -0.00000 -0.00000 1.85944 A18 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A19 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A20 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A21 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A24 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A27 1.94618 -0.00000 0.00000 0.00000 0.00000 1.94618 A28 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A32 1.89084 -0.00000 0.00000 -0.00000 -0.00000 1.89084 A33 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A35 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A36 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 -0.00000 -0.00000 1.89619 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A39 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A40 2.14414 0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10618 -0.00000 0.00000 -0.00000 -0.00000 2.10618 A44 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A47 2.20470 0.00000 0.00000 0.00000 0.00000 2.20470 A48 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A49 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A50 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A51 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A52 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A54 2.08998 -0.00000 0.00000 0.00000 0.00000 2.08998 A55 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A59 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A60 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A61 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A62 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A66 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A68 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A69 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A72 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06972 A73 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A74 2.13707 0.00000 0.00000 -0.00000 -0.00000 2.13707 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A78 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A79 2.11940 -0.00000 0.00000 -0.00000 -0.00000 2.11940 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A82 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A83 2.14729 -0.00000 0.00000 -0.00000 -0.00000 2.14729 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11313 0.00000 0.00000 -0.00000 -0.00000 -3.11313 D5 1.28128 -0.00000 0.00000 -0.00000 -0.00000 1.28127 D6 -0.82323 -0.00000 0.00000 -0.00000 -0.00000 -0.82323 D7 -2.92262 0.00000 0.00000 -0.00000 -0.00000 -2.92262 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.11133 -0.00000 0.00000 -0.00000 -0.00000 3.11133 D10 -0.00324 0.00000 0.00000 0.00000 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-0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.581474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964514 7.976950 6.695877 2 9 0 -1.993770 10.815512 2.800094 3 9 0 2.388008 9.358653 -0.035175 4 8 0 1.080972 8.426198 4.480682 5 7 0 1.111587 11.204811 5.090110 6 7 0 2.123540 10.932241 5.938793 7 7 0 2.689373 12.625406 4.551744 8 7 0 -0.489883 7.380824 6.490543 9 7 0 3.765744 4.211901 11.969811 10 6 0 3.042731 11.808911 5.576659 11 6 0 1.465900 12.211274 4.272133 12 6 0 -0.110283 10.434039 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353013 8.343193 4.379384 15 6 0 -1.366639 7.119361 3.456405 16 6 0 -1.476256 7.894441 5.808790 17 6 0 -2.183983 7.277410 8.050790 18 6 0 -0.864779 7.031654 7.769282 19 6 0 2.980461 4.691932 11.259666 20 6 0 0.122770 6.436821 8.679322 21 6 0 -0.115457 6.359790 10.059215 22 6 0 0.815426 5.786066 10.908556 23 6 0 2.015123 5.281616 10.386991 24 6 0 2.268605 5.359687 9.011270 25 6 0 1.327918 5.932779 8.170686 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185954 9.288722 1.978977 28 6 0 1.300801 9.718923 0.666417 29 6 0 0.337347 10.504869 0.054685 30 6 0 -0.781144 10.868674 0.796919 31 6 0 -0.894115 10.438533 2.108586 32 1 0 4.000730 11.864036 6.076393 33 1 0 0.809913 12.608172 3.509859 34 1 0 0.896688 7.978653 5.329823 35 1 0 -2.211441 8.977888 4.142843 36 1 0 -2.733968 7.070129 8.957615 37 1 0 -1.029343 6.766355 10.479663 38 1 0 0.623673 5.733464 11.974789 39 1 0 3.196919 4.969025 8.608387 40 1 0 1.518712 5.986864 7.104742 41 1 0 1.958574 8.674416 2.424216 42 1 0 0.461075 10.822339 -0.974528 43 1 0 -1.567675 11.481688 0.370866 44 1 0 -0.941764 11.084259 4.839888 45 1 0 -0.250786 10.109813 6.149149 46 1 0 -0.486054 6.498851 3.638390 47 1 0 -2.261370 6.517980 3.635953 48 1 0 -1.366071 7.427758 2.408081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917002 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634098 4.241136 4.792785 0.000000 5 N 5.441706 3.878010 5.595185 2.844825 0.000000 6 N 5.932556 5.178542 6.183398 3.081118 1.348558 7 N 7.627049 5.317500 5.639354 4.497260 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375934 9 N 9.342716 12.683193 13.134188 9.003075 10.162462 10 C 7.212736 5.836307 6.158336 4.061085 2.081102 11 C 6.590341 4.010531 5.247917 3.810310 1.344467 12 C 4.083894 3.009821 5.825651 2.419679 1.444906 13 C 4.031211 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712525 3.805992 5.594902 2.957662 5.049901 16 C 1.734544 4.225249 7.157401 2.930196 4.262861 17 C 1.713002 6.334363 9.519323 4.972455 5.920379 18 C 2.540604 6.347049 8.769555 4.067626 5.338466 19 C 8.183046 11.567435 12.235307 7.969155 9.163717 20 C 3.979620 7.630072 9.466301 4.743875 6.049292 21 C 4.695144 8.722176 10.823920 6.068074 7.047827 22 C 6.069150 9.946560 11.619021 6.954018 7.956433 23 C 6.759137 10.210594 11.197447 6.756147 7.997347 24 C 6.292586 9.301214 9.891621 5.598231 7.132998 25 C 4.977817 7.982352 8.955253 4.460297 6.109915 26 C 5.261052 2.372395 3.624050 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654596 28 C 7.588265 4.075449 1.343147 4.033371 4.670409 29 C 7.835693 3.614952 2.350978 4.946039 5.142457 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000489 6.911408 6.799197 4.784351 3.123217 33 H 6.770910 3.402650 5.061326 4.301729 2.134859 34 H 4.095728 4.775148 5.736866 0.977393 3.242181 35 H 2.843762 2.286311 6.225411 3.355366 4.110841 36 H 2.447638 7.245057 10.599163 6.036192 6.844083 37 H 4.418989 8.735077 11.356061 6.572388 7.302791 38 H 6.765739 10.809868 12.668627 7.976314 8.807525 39 H 7.118185 9.739657 9.728018 5.785086 7.457339 40 H 4.922086 7.360935 7.943744 3.609385 5.608161 41 H 6.555177 4.510721 2.588668 2.249634 3.771907 42 H 8.869387 4.502675 2.595733 5.990416 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146273 2.310779 6.150719 3.359431 2.072050 45 H 3.494615 3.840855 6.765599 2.718808 2.043684 46 H 4.204256 4.648604 5.471178 2.622917 5.177452 47 H 3.462101 4.386235 6.569880 3.940318 5.954645 48 H 4.608886 3.467645 4.877598 3.358657 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432126 0.000000 9 N 9.177853 11.268245 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955386 0.000000 11 C 2.201402 1.321580 5.663892 11.337261 2.085684 12 C 2.431923 3.599884 3.369580 10.035225 3.470369 13 C 3.293311 4.409500 2.965170 10.001243 4.286445 14 C 4.606663 5.891344 2.475509 10.044094 5.724267 15 C 5.734253 6.925859 3.169079 10.357256 6.777160 16 C 4.712077 6.427648 1.304425 8.888073 5.983160 17 C 6.031010 8.037038 2.305437 7.755986 7.346725 18 C 5.243598 7.367130 1.377548 6.858367 6.549688 19 C 8.245451 10.393313 6.482126 1.162500 9.107791 20 C 5.632263 7.869112 2.461145 5.389698 6.856533 21 C 6.549679 8.800980 3.730700 4.829858 7.730484 22 C 7.272745 9.523513 4.875030 3.508366 8.346537 23 C 7.192203 9.404040 5.085669 2.591194 8.173179 24 C 6.365102 8.535519 4.248331 3.508817 7.347675 25 C 5.532538 7.729266 2.867771 4.830918 6.648194 26 C 4.016760 4.363156 4.421263 11.334529 4.646426 27 C 4.388663 4.473573 5.177136 11.499834 4.768887 28 C 5.472384 5.046933 6.526385 12.812882 5.613630 29 C 6.164078 5.500204 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857244 5.358595 12.559020 5.422566 32 H 2.100242 2.150325 6.358955 9.661406 1.081913 33 H 3.230183 2.148998 6.156226 12.280272 3.145784 34 H 3.255717 5.040975 1.904534 8.155326 4.397420 35 H 5.083011 6.122872 3.320554 10.940878 6.138146 36 H 6.901056 8.926669 3.349461 7.712915 8.201047 37 H 6.922050 9.126749 4.072059 5.633705 8.127029 38 H 8.106179 10.337678 5.833588 3.491102 9.148714 39 H 6.621088 8.679523 4.888204 3.492273 7.483260 40 H 5.116836 7.208223 2.520877 5.645223 6.209179 41 H 4.180579 4.546511 4.919689 10.691037 4.575844 42 H 7.111250 6.225435 8.275001 14.905524 7.110297 43 H 6.702893 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079742 10.964750 4.116327 45 H 2.521520 4.186220 2.760634 9.208582 3.749924 46 H 5.635316 6.960763 2.985410 9.629148 6.663779 47 H 6.634471 7.915123 3.468624 10.540270 7.739107 48 H 6.076572 6.932349 4.175693 11.318302 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541541 1.563872 0.000000 15 C 5.883559 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207143 4.782707 4.811487 3.912241 4.669198 18 C 6.670125 4.379779 4.263667 3.667413 4.342863 19 C 10.375935 8.958925 8.918262 8.913416 9.256380 20 C 7.387260 5.359607 5.275726 4.929671 5.473852 21 C 8.380386 6.405423 6.522585 6.142143 6.763099 22 C 9.260050 7.483842 7.588118 7.339695 7.878683 23 C 9.258147 7.670876 7.619601 7.537170 7.927587 24 C 8.369468 6.824733 6.587479 6.593315 6.867895 25 C 7.391701 5.626499 5.332376 5.231774 5.558152 26 C 3.299999 2.514538 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661236 28 C 4.386372 4.722950 3.806979 4.766705 4.653707 29 C 4.687464 5.082115 4.350931 5.121833 5.092831 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562010 3.123709 3.613419 32 H 3.130702 4.457198 5.211448 6.628630 7.627905 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399748 2.662404 1.921861 2.469287 3.061164 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125515 5.740503 5.870768 4.948528 5.668803 37 H 8.625938 6.561976 6.816676 6.309088 7.040209 38 H 10.099618 8.346826 8.550956 8.270922 8.856914 39 H 8.616826 7.279894 6.927660 7.069042 7.210612 40 H 6.838841 5.136525 4.613811 4.607241 4.787292 41 H 4.020807 3.824281 2.724741 3.859922 3.813221 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073766 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069887 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236809 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403111 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762427 2.485271 3.716504 1.401838 26 C 3.860718 6.240577 5.748974 10.280308 6.755402 27 C 4.868146 7.229714 6.544271 10.511038 7.359233 28 C 6.122482 8.522539 7.896951 11.845202 8.738798 29 C 6.573676 8.983946 8.545369 12.896817 9.538313 30 C 5.869250 8.214851 7.958866 12.718918 9.087940 31 C 4.528002 6.853192 6.606902 11.479461 7.760304 32 H 6.769540 7.948966 7.063354 8.907657 7.160201 33 H 5.721093 7.615805 7.214210 11.288828 8.079671 34 H 2.422265 4.169645 3.154447 7.092791 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699579 36 H 3.489474 1.080638 2.215284 6.603784 2.939299 37 H 4.825906 2.737480 2.728302 4.581502 2.162680 38 H 6.862876 5.066011 4.646190 2.674068 3.406717 39 H 6.183394 5.881637 4.632054 2.674494 3.407323 40 H 3.779971 4.033667 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264161 9.745235 6.892268 42 H 7.638013 10.050832 9.621922 13.914191 10.608677 43 H 6.515191 8.777074 8.662183 13.614415 9.866039 44 H 3.376299 5.132748 5.001088 9.872145 6.121533 45 H 2.554505 3.921224 3.532263 8.118607 4.475734 46 H 2.763839 4.791491 4.182293 8.565368 5.077943 47 H 2.689288 4.480347 4.393032 9.430389 5.579093 48 H 3.434350 5.703662 5.399136 10.233653 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029665 9.069749 9.021349 7.911979 6.702072 27 C 8.692673 9.599128 9.350888 8.127890 7.044130 28 C 10.075426 10.982001 10.709318 9.464468 8.405335 29 C 10.838696 11.844922 11.698455 10.508238 9.367748 30 C 10.322950 11.429223 11.445689 10.350144 9.120506 31 C 8.969669 10.099874 10.177890 9.134797 7.873265 32 H 7.943714 8.392716 8.114933 7.343046 6.834456 33 H 9.099047 10.063890 10.120568 9.215956 8.157972 34 H 5.100227 5.994690 5.839508 4.721673 3.527331 35 H 6.800813 8.069977 8.397360 7.540808 6.166301 36 H 2.928260 4.248905 5.272169 5.287176 4.290890 37 H 1.085015 2.132625 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142554 1.084234 41 H 8.243319 9.035119 8.655638 7.380571 6.398141 42 H 11.915965 12.911131 12.735729 11.524925 10.406447 43 H 11.054723 12.213198 12.312599 11.262883 10.000602 44 H 7.088354 8.245441 8.554776 7.776736 6.540903 45 H 5.419373 6.517941 6.812131 6.091204 4.901686 46 H 6.433015 7.420055 7.299394 6.144402 4.914533 47 H 6.774088 7.930519 8.086625 7.124349 5.812852 48 H 7.825884 8.928167 8.927564 7.816003 6.534536 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598573 6.415525 7.178348 7.192351 33 H 3.149597 3.674745 4.083368 4.072521 3.594072 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053813 4.100734 36 H 7.294785 8.305981 9.593718 10.024598 9.210831 37 H 8.335293 9.139559 10.509378 11.159054 10.518847 38 H 10.049177 10.624136 12.009232 12.842786 12.380980 39 H 8.133345 8.164118 9.446251 10.582463 10.566450 40 H 5.880836 6.106264 7.444983 8.456435 8.301207 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486507 5.711441 6.135508 5.431713 46 H 3.321364 3.651389 4.732266 5.437749 5.220766 47 H 4.003937 4.722989 5.635001 5.956013 5.401826 48 H 2.662818 3.187499 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028781 4.975162 0.000000 35 H 2.829670 7.117552 4.765313 3.473882 0.000000 36 H 7.851139 8.754378 8.538562 5.212289 5.205248 37 H 9.142106 8.406948 9.278354 5.630286 6.814949 38 H 11.035548 9.153115 10.906481 7.019330 8.938878 39 H 9.428652 7.389064 9.489433 5.009781 8.078516 40 H 7.113415 6.462125 7.567516 2.739430 5.624333 41 H 3.368912 5.261414 4.239396 3.170842 4.520487 42 H 3.389608 7.958001 4.839485 6.929729 6.060679 43 H 2.135774 7.981627 4.095750 6.552526 4.572883 44 H 2.806999 5.154148 2.675754 3.642078 2.556317 45 H 4.104641 4.599781 3.785859 2.555354 3.025010 46 H 4.245929 7.406774 6.246587 2.638700 3.062198 47 H 4.424135 8.587780 6.821958 3.869896 2.512086 48 H 3.062222 7.870174 5.725863 3.736328 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305354 0.000000 38 H 4.707841 2.456568 0.000000 39 H 6.301747 4.959169 4.305651 0.000000 40 H 4.763600 4.300033 4.958091 2.472513 0.000000 41 H 8.202377 8.801055 10.081895 7.314874 5.415140 42 H 11.087599 12.242175 13.914306 11.557611 9.474968 43 H 9.723906 11.167450 13.133740 11.531387 9.223013 44 H 6.023363 7.103452 9.054745 8.290136 6.096470 45 H 4.826319 5.526139 7.338610 6.660497 4.587264 46 H 5.802898 6.868023 8.444694 6.372246 4.036931 47 H 5.371062 6.958157 8.858619 7.544354 5.157868 48 H 6.700406 8.105633 9.917239 8.081463 5.697086 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083156 1.772331 0.000000 46 H 3.490489 6.392857 6.056013 4.762063 4.404351 47 H 4.891467 6.869916 5.981672 4.903237 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509481919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000011 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1504. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000024 0.000000701 0.000000183 2 9 0.000000323 0.000001112 0.000000646 3 9 -0.000000347 0.000000430 -0.000000110 4 8 -0.000000154 -0.000000023 -0.000000116 5 7 0.000000619 -0.000000048 0.000000299 6 7 0.000000728 -0.000000599 0.000000232 7 7 0.000001000 -0.000000467 0.000000514 8 7 -0.000000400 0.000000187 -0.000000310 9 7 -0.000000502 -0.000002062 -0.000001207 10 6 0.000000950 -0.000000718 0.000000273 11 6 0.000000930 -0.000000131 0.000000565 12 6 0.000000399 0.000000132 0.000000457 13 6 -0.000000058 0.000000416 0.000000039 14 6 -0.000000236 0.000000674 0.000000227 15 6 -0.000000555 0.000000806 -0.000000063 16 6 0.000000116 0.000000355 0.000000102 17 6 -0.000000139 0.000000224 0.000000139 18 6 -0.000000075 -0.000000117 -0.000000183 19 6 -0.000000260 -0.000001851 -0.000000865 20 6 -0.000000193 -0.000000553 -0.000000295 21 6 -0.000000072 -0.000000688 -0.000000282 22 6 -0.000000100 -0.000001121 -0.000000536 23 6 -0.000000443 -0.000001273 -0.000000840 24 6 -0.000000459 -0.000001173 -0.000000797 25 6 -0.000000348 -0.000000806 -0.000000593 26 6 0.000000015 0.000000560 0.000000243 27 6 -0.000000286 0.000000434 0.000000123 28 6 -0.000000180 0.000000543 0.000000194 29 6 -0.000000099 0.000000997 0.000000314 30 6 0.000000076 0.000001154 0.000000554 31 6 0.000000276 0.000000854 0.000000578 32 1 0.000000965 -0.000001092 0.000000195 33 1 0.000000884 0.000000202 0.000000687 34 1 -0.000000114 -0.000000171 -0.000000155 35 1 -0.000000020 0.000000862 0.000000377 36 1 -0.000000011 0.000000187 0.000000147 37 1 0.000000069 -0.000000502 -0.000000165 38 1 -0.000000019 -0.000001239 -0.000000534 39 1 -0.000000621 -0.000001356 -0.000000953 40 1 -0.000000526 -0.000000610 -0.000000603 41 1 -0.000000277 0.000000104 -0.000000179 42 1 -0.000000092 0.000001128 0.000000380 43 1 0.000000229 0.000001436 0.000000733 44 1 0.000000681 0.000000466 0.000000597 45 1 0.000000522 0.000000045 0.000000347 46 1 -0.000000789 0.000000549 -0.000000289 47 1 -0.000000747 0.000001033 -0.000000077 48 1 -0.000000638 0.000001008 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000039 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 9.55D-12 DEPred=-6.58D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.12557339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 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D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.000347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964511 7.976955 6.695878 2 9 0 -1.993772 10.815507 2.800090 3 9 0 2.388017 9.358659 -0.035169 4 8 0 1.080973 8.426202 4.480685 5 7 0 1.111579 11.204816 5.090110 6 7 0 2.123533 10.932250 5.938795 7 7 0 2.689360 12.625418 4.551749 8 7 0 -0.489882 7.380821 6.490542 9 7 0 3.765741 4.211885 11.969805 10 6 0 3.042720 11.808925 5.576663 11 6 0 1.465890 12.211281 4.272135 12 6 0 -0.110288 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353011 8.343190 4.379382 15 6 0 -1.366632 7.119357 3.456405 16 6 0 -1.476255 7.894439 5.808789 17 6 0 -2.183979 7.277416 8.050792 18 6 0 -0.864777 7.031655 7.769281 19 6 0 2.980458 4.691919 11.259661 20 6 0 0.122772 6.436820 8.679321 21 6 0 -0.115442 6.359815 10.059218 22 6 0 0.815440 5.786086 10.908557 23 6 0 2.015122 5.281608 10.386987 24 6 0 2.268591 5.359654 9.011263 25 6 0 1.327906 5.932750 8.170680 26 6 0 0.069555 9.646427 2.735329 27 6 0 1.185958 9.288725 1.978981 28 6 0 1.300807 9.718925 0.666421 29 6 0 0.337352 10.504868 0.054686 30 6 0 -0.781142 10.868671 0.796917 31 6 0 -0.894114 10.438530 2.108584 32 1 0 4.000718 11.864053 6.076400 33 1 0 0.809902 12.608176 3.509859 34 1 0 0.896689 7.978654 5.329824 35 1 0 -2.211442 8.977881 4.142840 36 1 0 -2.733963 7.070137 8.957618 37 1 0 -1.029316 6.766404 10.479669 38 1 0 0.623697 5.733505 11.974794 39 1 0 3.196894 4.968970 8.608376 40 1 0 1.518690 5.986817 7.104734 41 1 0 1.958580 8.674422 2.424222 42 1 0 0.461081 10.822338 -0.974527 43 1 0 -1.567674 11.481682 0.370862 44 1 0 -0.941770 11.084258 4.839886 45 1 0 -0.250791 10.109815 6.149149 46 1 0 -0.486047 6.498848 3.638393 47 1 0 -2.261362 6.517975 3.635950 48 1 0 -1.366061 7.427753 2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916999 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634096 4.241135 4.792783 0.000000 5 N 5.441699 3.878010 5.595183 2.844826 0.000000 6 N 5.932549 5.178542 6.183396 3.081119 1.348558 7 N 7.627042 5.317501 5.639356 4.497263 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375937 9 N 9.342716 12.683197 13.134185 9.003076 10.162473 10 C 7.212729 5.836307 6.158336 4.061088 2.081102 11 C 6.590334 4.010531 5.247917 3.810312 1.344467 12 C 4.083887 3.009822 5.825650 2.419679 1.444906 13 C 4.031208 2.881971 4.878930 1.402647 2.495100 14 C 2.845560 3.002847 5.874924 2.437505 3.842947 15 C 3.712531 3.805992 5.594903 2.957661 5.049901 16 C 1.734544 4.225249 7.157400 2.930195 4.262860 17 C 1.713002 6.334362 9.519322 4.972453 5.920373 18 C 2.540604 6.347049 8.769553 4.067625 5.338465 19 C 8.183045 11.567439 12.235303 7.969155 9.163727 20 C 3.979620 7.630073 9.466299 4.743874 6.049294 21 C 4.695145 8.722170 10.823910 6.068064 7.047812 22 C 6.069151 9.946556 11.619011 6.954011 7.956422 23 C 6.759136 10.210596 11.197443 6.756147 7.997355 24 C 6.292585 9.301222 9.891625 5.598240 7.133024 25 C 4.977816 7.982361 8.955258 4.460307 6.109941 26 C 5.261050 2.372395 3.624050 2.357579 3.009881 27 C 6.418431 3.621596 2.346622 2.648299 3.654595 28 C 7.588265 4.075449 1.343147 4.033369 4.670408 29 C 7.835693 3.614951 2.350978 4.946038 5.142456 30 C 6.922923 2.342220 3.607779 4.796172 4.703923 31 C 5.602603 1.352604 4.066224 3.684738 3.674166 32 H 8.000482 6.911408 6.799197 4.784354 3.123217 33 H 6.770903 3.402650 5.061327 4.301731 2.134859 34 H 4.095726 4.775149 5.736865 0.977393 3.242185 35 H 2.843761 2.286312 6.225413 3.355366 4.110843 36 H 2.447639 7.245056 10.599162 6.036189 6.844076 37 H 4.418991 8.735064 11.356045 6.572371 7.302758 38 H 6.765741 10.809860 12.668614 7.976302 8.807505 39 H 7.118183 9.739671 9.728027 5.785102 7.457379 40 H 4.922083 7.360950 7.943756 3.609408 5.608205 41 H 6.555176 4.510721 2.588667 2.249633 3.771905 42 H 8.869386 4.502675 2.595733 5.990415 6.111405 43 H 7.364788 2.554701 4.507724 5.765582 5.433817 44 H 4.146266 2.310780 6.150718 3.359431 2.072049 45 H 3.494607 3.840856 6.765599 2.718808 2.043684 46 H 4.204260 4.648605 5.471181 2.622918 5.177454 47 H 3.462110 4.386234 6.569880 3.940319 5.954645 48 H 4.608891 3.467645 4.877598 3.358655 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443760 6.432130 0.000000 9 N 9.177866 11.268261 7.627241 0.000000 10 C 1.320834 1.357194 5.737817 9.955402 0.000000 11 C 2.201402 1.321580 5.663896 11.337274 2.085684 12 C 2.431923 3.599885 3.369583 10.035232 3.470370 13 C 3.293312 4.409502 2.965170 10.001245 4.286447 14 C 4.606664 5.891346 2.475508 10.044094 5.724268 15 C 5.734253 6.925861 3.169076 10.357250 6.777162 16 C 4.712076 6.427648 1.304424 8.888073 5.983160 17 C 6.031004 8.037032 2.305437 7.755985 7.346719 18 C 5.243597 7.367129 1.377548 6.858367 6.549688 19 C 8.245463 10.393327 6.482126 1.162500 9.107805 20 C 5.632266 7.869116 2.461145 5.389698 6.856536 21 C 6.549661 8.800962 3.730698 4.829858 7.730465 22 C 7.272733 9.523500 4.875029 3.508366 8.346523 23 C 7.192213 9.404050 5.085669 2.591194 8.173190 24 C 6.365134 8.535552 4.248332 3.508817 7.347710 25 C 5.532570 7.729297 2.867773 4.830918 6.648228 26 C 4.016759 4.363158 4.421262 11.334530 4.646427 27 C 4.388661 4.473575 5.177134 11.499833 4.768887 28 C 5.472382 5.046935 6.526384 12.812880 5.613630 29 C 6.164076 5.500205 7.201682 13.904156 6.285842 30 C 5.905936 5.406414 6.683359 13.777531 6.192897 31 C 4.901068 4.857244 5.358595 12.559022 5.422565 32 H 2.100242 2.150325 6.358960 9.661424 1.081913 33 H 3.230183 2.148998 6.156228 12.280283 3.145784 34 H 3.255721 5.040981 1.904534 8.155327 4.397425 35 H 5.083012 6.122875 3.320553 10.940878 6.138149 36 H 6.901049 8.926661 3.349461 7.712912 8.201038 37 H 6.922013 9.126711 4.072055 5.633706 8.126990 38 H 8.106155 10.337652 5.833586 3.491101 9.148687 39 H 6.621138 8.679574 4.888207 3.492273 7.483317 40 H 5.116889 7.208275 2.520880 5.645223 6.209235 41 H 4.180577 4.546514 4.919688 10.691035 4.575845 42 H 7.111248 6.225436 8.275000 14.905523 7.110296 43 H 6.702892 6.075384 7.445077 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964758 4.116326 45 H 2.521520 4.186220 2.760638 9.208591 3.749924 46 H 5.635318 6.960768 2.985405 9.629139 6.663782 47 H 6.634472 7.915125 3.468622 10.540264 7.739109 48 H 6.076571 6.932350 4.175690 11.318294 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380381 1.552334 0.000000 14 C 4.787466 2.541542 1.563872 0.000000 15 C 5.883560 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965574 2.518956 1.503253 2.479210 17 C 7.207137 4.782702 4.811485 3.912242 4.669201 18 C 6.670125 4.379778 4.263666 3.667412 4.342863 19 C 10.375946 8.958932 8.918265 8.913415 9.256374 20 C 7.387263 5.359609 5.275726 4.929671 5.473850 21 C 8.380370 6.405411 6.522576 6.142140 6.763101 22 C 9.260039 7.483834 7.588112 7.339692 7.878682 23 C 9.258156 7.670881 7.619603 7.537169 7.927582 24 C 8.369496 6.824752 6.587488 6.593316 6.867886 25 C 7.391728 5.626518 5.332387 5.231775 5.558144 26 C 3.300000 2.514538 1.523586 2.534764 2.994773 27 C 3.725352 3.582786 2.532741 3.619714 3.661236 28 C 4.386372 4.722949 3.806979 4.766706 4.653708 29 C 4.687464 5.082115 4.350931 5.121833 5.092832 30 C 4.350735 4.392971 3.848370 4.420310 4.633899 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627907 33 H 1.081161 2.855710 3.586420 4.860491 5.904853 34 H 4.399753 2.662407 1.921862 2.469287 3.061162 35 H 4.898403 2.735574 2.167468 1.093475 2.153836 36 H 8.125508 5.740497 5.870765 4.948529 5.668807 37 H 8.625904 6.561950 6.816660 6.309083 7.040213 38 H 10.099595 8.346811 8.550946 8.270919 8.856915 39 H 8.616869 7.279923 6.927676 7.069044 7.210599 40 H 6.838885 5.136558 4.613831 4.607244 4.787278 41 H 4.020809 3.824280 2.724741 3.859923 3.813221 42 H 5.519626 6.130130 5.434799 6.172638 6.056877 43 H 4.995474 5.073767 4.697688 5.095532 5.347043 44 H 2.718335 1.091187 2.188492 2.809740 4.220778 45 H 3.299444 1.091384 2.176331 2.732750 4.175980 46 H 6.069891 4.220413 2.783239 2.168477 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863172 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607045 5.695871 0.000000 20 C 3.594648 2.534314 1.468759 4.227199 0.000000 21 C 4.719431 3.025659 2.501336 3.715850 1.402424 22 C 5.975337 4.403113 3.772217 2.451077 2.423373 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541196 4.942236 3.762460 2.451106 2.423843 25 C 4.158133 3.762424 2.485271 3.716504 1.401838 26 C 3.860718 6.240575 5.748972 10.280308 6.755401 27 C 4.868145 7.229712 6.544269 10.511037 7.359231 28 C 6.122481 8.522538 7.896949 11.845200 8.738796 29 C 6.573675 8.983946 8.545367 12.896816 9.538312 30 C 5.869249 8.214850 7.958866 12.718919 9.087940 31 C 4.528001 6.853191 6.606901 11.479462 7.760304 32 H 6.769541 7.948960 7.063354 8.907673 7.160205 33 H 5.721093 7.615800 7.214209 11.288838 8.079673 34 H 2.422264 4.169643 3.154445 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603782 2.939298 37 H 4.825903 2.737485 2.728302 4.581502 2.162680 38 H 6.862875 5.066014 4.646190 2.674068 3.406717 39 H 6.183395 5.881634 4.632054 2.674494 3.407322 40 H 3.779972 4.033662 2.685931 4.590964 2.151840 41 H 4.884850 7.125358 6.264159 9.745233 6.892265 42 H 7.638013 10.050832 9.621921 13.914189 10.608676 43 H 6.515191 8.777073 8.662183 13.614417 9.866039 44 H 3.376299 5.132743 5.001088 9.872152 6.121535 45 H 2.554505 3.921218 3.532262 8.118615 4.475736 46 H 2.763839 4.791493 4.182291 8.565359 5.077939 47 H 2.689289 4.480354 4.393034 9.430384 5.579092 48 H 3.434350 5.703665 5.399135 10.233646 6.521275 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410035 1.385608 0.000000 26 C 8.029657 9.069743 9.021349 7.911986 6.702080 27 C 8.692663 9.599120 9.350886 8.127896 7.044136 28 C 10.075417 10.981993 10.709316 9.464473 8.405341 29 C 10.838688 11.844914 11.698453 10.508244 9.367754 30 C 10.322943 11.429217 11.445689 10.350150 9.120513 31 C 8.969661 10.099868 10.177890 9.134805 7.873273 32 H 7.943693 8.392701 8.114946 7.343085 6.834493 33 H 9.099032 10.063880 10.120575 9.215980 8.157995 34 H 5.100218 5.994683 5.839508 4.721681 3.527341 35 H 6.800810 8.069975 8.397360 7.540810 6.166304 36 H 2.928264 4.248907 5.272166 5.287171 4.290886 37 H 1.085015 2.132626 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873491 3.393664 2.142555 1.084234 41 H 8.243309 9.035110 8.655635 7.380576 6.398148 42 H 11.915957 12.911123 12.735727 11.524930 10.406453 43 H 11.054716 12.213192 12.312600 11.262890 10.000609 44 H 7.088343 8.245434 8.554782 7.776754 6.540921 45 H 5.419360 6.517933 6.812138 6.091225 4.901708 46 H 6.433014 7.420053 7.299386 6.144390 4.914521 47 H 6.774095 7.930523 8.086620 7.124337 5.812840 48 H 7.825884 8.928165 8.927558 7.815994 6.534527 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598574 6.415525 7.178348 7.192351 33 H 3.149598 3.674746 4.083369 4.072522 3.594072 34 H 3.193277 3.609447 4.993914 5.875516 5.631568 35 H 2.762424 4.039954 4.997052 5.053814 4.100736 36 H 7.294783 8.305979 9.593717 10.024598 9.210831 37 H 8.335277 9.139543 10.509362 11.159040 10.518834 38 H 10.049166 10.624124 12.009220 12.842775 12.380970 39 H 8.133359 8.164131 9.446262 10.582474 10.566462 40 H 5.880853 6.106279 7.444997 8.456448 8.301221 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321366 3.651392 4.732268 5.437751 5.220768 47 H 4.003936 4.722989 5.635001 5.956013 5.401825 48 H 2.662818 3.187498 3.923651 4.231869 3.844202 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094287 4.161989 0.000000 34 H 4.431066 5.028787 4.975166 0.000000 35 H 2.829671 7.117554 4.765315 3.473883 0.000000 36 H 7.851139 8.754369 8.538556 5.212287 5.205248 37 H 9.142092 8.406906 9.278323 5.630271 6.814944 38 H 11.035538 9.153085 10.906461 7.019320 8.938875 39 H 9.428665 7.389128 9.489471 5.009795 8.078520 40 H 7.113429 6.462186 7.567555 2.739453 5.624336 41 H 3.368912 5.261415 4.239398 3.170840 4.520488 42 H 3.389608 7.958001 4.839486 6.929728 6.060680 43 H 2.135774 7.981627 4.095750 6.552526 4.572884 44 H 2.807000 5.154147 2.675753 3.642080 2.556319 45 H 4.104641 4.599780 3.785859 2.555357 3.025012 46 H 4.245930 7.406778 6.246591 2.638697 3.062198 47 H 4.424134 8.587782 6.821959 3.869894 2.512085 48 H 3.062222 7.870175 5.725864 3.736324 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305366 0.000000 38 H 4.707846 2.456569 0.000000 39 H 6.301741 4.959169 4.305651 0.000000 40 H 4.763593 4.300032 4.958091 2.472514 0.000000 41 H 8.202375 8.801039 10.081881 7.314886 5.415156 42 H 11.087598 12.242161 13.914294 11.557622 9.474980 43 H 9.723906 11.167437 13.133731 11.531399 9.223026 44 H 6.023358 7.103428 9.054731 8.290163 6.096499 45 H 4.826312 5.526111 7.338594 6.660527 4.587299 46 H 5.802901 6.868026 8.444694 6.372229 4.036912 47 H 5.371069 6.958171 8.858627 7.544336 5.157846 48 H 6.700410 8.105635 9.917239 8.081451 5.697073 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478256 5.986986 4.530108 0.000000 45 H 4.562538 7.194526 6.083157 1.772332 0.000000 46 H 3.490491 6.392859 6.056014 4.762064 4.404352 47 H 4.891468 6.869916 5.981671 4.903237 4.822850 48 H 3.550730 5.128712 4.541502 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724265 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508290009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 0.000000016 0.000000647 0.000000336 2 9 0.000000311 0.000001115 0.000000703 3 9 -0.000000417 0.000000427 -0.000000054 4 8 -0.000000113 -0.000000031 -0.000000088 5 7 0.000000719 -0.000000196 0.000000447 6 7 0.000000725 -0.000000562 0.000000279 7 7 0.000000982 -0.000000498 0.000000424 8 7 0.000000016 -0.000000107 0.000000085 9 7 -0.000000378 -0.000002143 -0.000001099 10 6 0.000000863 -0.000000785 0.000000299 11 6 0.000000834 -0.000000043 0.000000504 12 6 0.000000538 0.000000212 0.000000320 13 6 0.000000132 0.000000278 0.000000262 14 6 -0.000000107 0.000000616 0.000000093 15 6 -0.000000649 0.000000841 -0.000000063 16 6 -0.000000416 0.000000512 0.000000076 17 6 0.000000036 0.000000211 -0.000000024 18 6 -0.000000193 -0.000000071 -0.000000092 19 6 -0.000000578 -0.000001632 -0.000001151 20 6 -0.000000224 -0.000000482 -0.000000433 21 6 -0.000000053 -0.000000744 -0.000000360 22 6 -0.000000122 -0.000001123 -0.000000565 23 6 -0.000000231 -0.000001398 -0.000000707 24 6 -0.000000468 -0.000001152 -0.000000714 25 6 -0.000000431 -0.000000713 -0.000000542 26 6 -0.000000001 0.000000561 0.000000206 27 6 -0.000000111 0.000000367 -0.000000016 28 6 -0.000000246 0.000000656 0.000000029 29 6 -0.000000022 0.000000939 0.000000389 30 6 0.000000139 0.000001134 0.000000547 31 6 0.000000066 0.000000986 0.000000389 32 1 0.000000982 -0.000001122 0.000000190 33 1 0.000000904 0.000000235 0.000000690 34 1 -0.000000209 -0.000000089 -0.000000157 35 1 -0.000000021 0.000000989 0.000000357 36 1 -0.000000013 0.000000216 0.000000025 37 1 0.000000078 -0.000000571 -0.000000163 38 1 -0.000000049 -0.000001268 -0.000000552 39 1 -0.000000608 -0.000001309 -0.000000959 40 1 -0.000000477 -0.000000612 -0.000000577 41 1 -0.000000317 0.000000106 -0.000000133 42 1 -0.000000096 0.000001117 0.000000416 43 1 0.000000241 0.000001428 0.000000749 44 1 0.000000579 0.000000446 0.000000620 45 1 0.000000492 0.000000026 0.000000357 46 1 -0.000000719 0.000000551 -0.000000258 47 1 -0.000000746 0.000001028 -0.000000067 48 1 -0.000000638 0.000001006 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000049 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= -1.77D-11 DEPred=-6.00D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.78675163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 -0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R15 2.19681 0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 -0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 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-0.00000 -0.00000 0.01508 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D105 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159 D106 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D112 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D115 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D116 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.628776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976949 6.695877 2 9 0 -1.993768 10.815516 2.800097 3 9 0 2.388002 9.358648 -0.035179 4 8 0 1.080971 8.426196 4.480681 5 7 0 1.111591 11.204809 5.090109 6 7 0 2.123546 10.932238 5.938791 7 7 0 2.689380 12.625400 4.551739 8 7 0 -0.489883 7.380826 6.490545 9 7 0 3.765745 4.211907 11.969814 10 6 0 3.042737 11.808906 5.576654 11 6 0 1.465905 12.211271 4.272130 12 6 0 -0.110279 10.434039 5.116553 13 6 0 -0.055151 9.193703 4.184744 14 6 0 -1.353013 8.343195 4.379385 15 6 0 -1.366643 7.119363 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183984 7.277408 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980461 4.691937 11.259669 20 6 0 0.122769 6.436821 8.679322 21 6 0 -0.115467 6.359772 10.059214 22 6 0 0.815417 5.786049 10.908554 23 6 0 2.015123 5.281619 10.386993 24 6 0 2.268614 5.359708 9.011275 25 6 0 1.327927 5.932799 8.170690 26 6 0 0.069553 9.646426 2.735328 27 6 0 1.185951 9.288719 1.978975 28 6 0 1.300798 9.718920 0.666415 29 6 0 0.337344 10.504868 0.054685 30 6 0 -0.781145 10.868676 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000738 11.864029 6.076387 33 1 0 0.809918 12.608169 3.509856 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977892 4.142845 36 1 0 -2.733971 7.070127 8.957614 37 1 0 -1.029361 6.766320 10.479660 38 1 0 0.623655 5.733433 11.974786 39 1 0 3.196936 4.969062 8.608394 40 1 0 1.518728 5.986897 7.104749 41 1 0 1.958571 8.674411 2.424213 42 1 0 0.461072 10.822338 -0.974529 43 1 0 -1.567676 11.481691 0.370868 44 1 0 -0.941760 11.084260 4.839891 45 1 0 -0.250781 10.109813 6.149149 46 1 0 -0.486058 6.498852 3.638390 47 1 0 -2.261374 6.517983 3.635955 48 1 0 -1.366077 7.427760 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917003 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441711 3.878009 5.595187 2.844825 0.000000 6 N 5.932561 5.178541 6.183400 3.081119 1.348558 7 N 7.627054 5.317499 5.639354 4.497259 2.190282 8 N 2.553689 5.261004 7.401289 2.756798 4.375933 9 N 9.342716 12.683191 13.134191 9.003075 10.162458 10 C 7.212741 5.836306 6.158337 4.061085 2.081102 11 C 6.590345 4.010529 5.247917 3.810309 1.344467 12 C 4.083898 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002846 5.874923 2.437505 3.842946 15 C 3.712523 3.805992 5.594901 2.957662 5.049901 16 C 1.734544 4.225249 7.157400 2.930197 4.262862 17 C 1.713001 6.334364 9.519323 4.972457 5.920383 18 C 2.540604 6.347049 8.769556 4.067628 5.338468 19 C 8.183046 11.567434 12.235309 7.969155 9.163714 20 C 3.979620 7.630071 9.466303 4.743876 6.049292 21 C 4.695143 8.722181 10.823926 6.068081 7.047841 22 C 6.069150 9.946564 11.619027 6.954024 7.956444 23 C 6.759137 10.210593 11.197449 6.756147 7.997345 24 C 6.292587 9.301208 9.891618 5.598225 7.132984 25 C 4.977819 7.982346 8.955249 4.460290 6.109900 26 C 5.261052 2.372395 3.624049 2.357580 3.009882 27 C 6.418432 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835693 3.614952 2.350978 4.946039 5.142458 30 C 6.922924 2.342220 3.607779 4.796173 4.703924 31 C 5.602605 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911407 6.799198 4.784351 3.123217 33 H 6.770914 3.402648 5.061325 4.301729 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286310 6.225410 3.355365 4.110840 36 H 2.447637 7.245057 10.599163 6.036193 6.844088 37 H 4.418988 8.735087 11.356072 6.572400 7.302816 38 H 6.765738 10.809874 12.668637 7.976322 8.807543 39 H 7.118186 9.739647 9.728010 5.785075 7.457314 40 H 4.922088 7.360925 7.943734 3.609369 5.608132 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869386 4.502675 2.595733 5.990416 6.111407 43 H 7.364789 2.554701 4.507724 5.765583 5.433817 44 H 4.146276 2.310779 6.150720 3.359431 2.072050 45 H 3.494620 3.840855 6.765600 2.718808 2.043683 46 H 4.204254 4.648603 5.471176 2.622917 5.177452 47 H 3.462096 4.386236 6.569878 3.940318 5.954645 48 H 4.608883 3.467645 4.877598 3.358658 5.253400 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443756 6.432125 0.000000 9 N 9.177849 11.268241 7.627241 0.000000 10 C 1.320834 1.357194 5.737813 9.955382 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369579 10.035222 3.470369 13 C 3.293312 4.409499 2.965169 10.001242 4.286445 14 C 4.606664 5.891343 2.475509 10.044095 5.724266 15 C 5.734254 6.925858 3.169080 10.357260 6.777160 16 C 4.712078 6.427648 1.304425 8.888074 5.983161 17 C 6.031015 8.037043 2.305437 7.755986 7.346730 18 C 5.243601 7.367132 1.377548 6.858367 6.549691 19 C 8.245448 10.393310 6.482126 1.162500 9.107787 20 C 5.632264 7.869113 2.461145 5.389699 6.856534 21 C 6.549695 8.800997 3.730702 4.829857 7.730502 22 C 7.272759 9.523527 4.875031 3.508366 8.346552 23 C 7.192201 9.404038 5.085669 2.591193 8.173177 24 C 6.365084 8.535501 4.248330 3.508817 7.347656 25 C 5.532520 7.729248 2.867770 4.830918 6.648175 26 C 4.016761 4.363155 4.421263 11.334529 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768888 28 C 5.472385 5.046933 6.526385 12.812883 5.613630 29 C 6.164079 5.500202 7.201683 13.904157 6.285842 30 C 5.905938 5.406411 6.683359 13.777530 6.192896 31 C 4.901069 4.857242 5.358594 12.559019 5.422565 32 H 2.100242 2.150325 6.358955 9.661401 1.081913 33 H 3.230183 2.148998 6.156224 12.280269 3.145784 34 H 3.255716 5.040974 1.904535 8.155326 4.397419 35 H 5.083010 6.122871 3.320553 10.940878 6.138146 36 H 6.901062 8.926675 3.349461 7.712916 8.201053 37 H 6.922079 9.126779 4.072062 5.633704 8.127061 38 H 8.106200 10.337701 5.833590 3.491102 9.148739 39 H 6.621058 8.679491 4.888202 3.492273 7.483227 40 H 5.116802 7.208190 2.520874 5.645222 6.209144 41 H 4.180581 4.546511 4.919689 10.691039 4.575845 42 H 7.111251 6.225434 8.275001 14.905525 7.110296 43 H 6.702893 6.075382 7.445077 14.691177 6.961550 44 H 3.259876 3.955163 4.079740 10.964745 4.116327 45 H 2.521520 4.186221 2.760632 9.208578 3.749924 46 H 5.635316 6.960762 2.985412 9.629153 6.663778 47 H 6.634472 7.915122 3.468625 10.540273 7.739107 48 H 6.076573 6.932348 4.175695 11.318305 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445424 2.965576 2.518957 1.503253 2.479209 17 C 7.207147 4.782710 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375931 8.958922 8.918262 8.913417 9.256383 20 C 7.387261 5.359607 5.275726 4.929671 5.473853 21 C 8.380400 6.405433 6.522591 6.142145 6.763098 22 C 9.260061 7.483850 7.588123 7.339696 7.878682 23 C 9.258145 7.670874 7.619601 7.537171 7.927590 24 C 8.369453 6.824722 6.587473 6.593314 6.867900 25 C 7.391685 5.626487 5.332369 5.231773 5.558158 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687463 5.082115 4.350931 5.121833 5.092830 30 C 4.350733 4.392971 3.848370 4.420309 4.633898 31 C 3.659673 3.108420 2.562010 3.123708 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061166 35 H 4.898400 2.735571 2.167467 1.093475 2.153836 36 H 8.125520 5.740506 5.870769 4.948528 5.668800 37 H 8.625964 6.561996 6.816688 6.309092 7.040206 38 H 10.099637 8.346839 8.550964 8.270925 8.856912 39 H 8.616799 7.279876 6.927650 7.069040 7.210619 40 H 6.838812 5.136503 4.613797 4.607239 4.787301 41 H 4.020807 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056876 43 H 4.995472 5.073766 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220777 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863171 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430672 0.000000 18 C 2.227518 1.371110 0.000000 19 C 7.735014 6.607046 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715849 1.402424 22 C 5.975339 4.403110 3.772217 2.451077 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451105 2.423843 25 C 4.158132 3.762429 2.485271 3.716503 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845204 8.738799 29 C 6.573675 8.983947 8.545369 12.896818 9.538314 30 C 5.869249 8.214851 7.958867 12.718918 9.087940 31 C 4.528002 6.853193 6.606903 11.479460 7.760304 32 H 6.769542 7.948972 7.063357 8.907653 7.160203 33 H 5.721094 7.615809 7.214211 11.288825 8.079671 34 H 2.422266 4.169647 3.154448 7.092791 3.767671 35 H 2.118899 4.261975 4.330403 9.796654 5.699579 36 H 3.489473 1.080639 2.215284 6.603785 2.939300 37 H 4.825908 2.737476 2.728303 4.581501 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183394 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685933 4.590963 2.151840 41 H 4.884850 7.125360 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777074 8.662184 13.614415 9.866039 44 H 3.376298 5.132750 5.001088 9.872141 6.121532 45 H 2.554506 3.921228 3.532264 8.118603 4.475733 46 H 2.763840 4.791490 4.182294 8.565372 5.077945 47 H 2.689287 4.480344 4.393031 9.430392 5.579093 48 H 3.434350 5.703660 5.399136 10.233656 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789649 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029672 9.069755 9.021350 7.911974 6.702066 27 C 8.692679 9.599134 9.350890 8.127886 7.044125 28 C 10.075433 10.982007 10.709320 9.464464 8.405331 29 C 10.838702 11.844927 11.698456 10.508234 9.367743 30 C 10.322956 11.429228 11.445689 10.350139 9.120501 31 C 8.969674 10.099878 10.177890 9.134792 7.873259 32 H 7.943733 8.392732 8.114931 7.343025 6.834436 33 H 9.099060 10.063900 10.120566 9.215942 8.157957 34 H 5.100233 5.994695 5.839509 4.721668 3.527324 35 H 6.800815 8.069979 8.397360 7.540806 6.166300 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132624 3.388481 3.874448 3.403366 38 H 2.146630 1.084615 2.159028 3.409978 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243326 9.035125 8.655639 7.380567 6.398136 42 H 11.915971 12.911136 12.735730 11.524922 10.406443 43 H 11.054728 12.213202 12.312599 11.262878 10.000597 44 H 7.088363 8.245447 8.554773 7.776725 6.540891 45 H 5.419384 6.517948 6.812128 6.091191 4.901672 46 H 6.433014 7.420055 7.299398 6.144410 4.914540 47 H 6.774083 7.930515 8.086627 7.124357 5.812860 48 H 7.825883 8.928167 8.927567 7.816008 6.534541 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415525 7.178347 7.192350 33 H 3.149596 3.674744 4.083367 4.072519 3.594070 34 H 3.193277 3.609449 4.993916 5.875518 5.631568 35 H 2.762421 4.039952 4.997049 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024598 9.210831 37 H 8.335304 9.139570 10.509389 11.159065 10.518858 38 H 10.049185 10.624145 12.009241 12.842795 12.380988 39 H 8.133336 8.164110 9.446243 10.582455 10.566441 40 H 5.880825 6.106253 7.444973 8.456426 8.301197 41 H 2.147090 1.082845 2.147910 3.404940 3.868969 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742135 3.991987 4.930631 4.986983 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321362 3.651388 4.732264 5.437748 5.220765 47 H 4.003936 4.722988 5.635001 5.956013 5.401826 48 H 2.662819 3.187498 3.923650 4.231869 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460267 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028780 4.975161 0.000000 35 H 2.829669 7.117551 4.765311 3.473882 0.000000 36 H 7.851140 8.754385 8.538566 5.212290 5.205248 37 H 9.142117 8.406982 9.278378 5.630297 6.814953 38 H 11.035555 9.153142 10.906499 7.019337 8.938881 39 H 9.428643 7.389027 9.489409 5.009771 8.078513 40 H 7.113404 6.462088 7.567490 2.739414 5.624330 41 H 3.368912 5.261414 4.239396 3.170842 4.520486 42 H 3.389608 7.958000 4.839483 6.929730 6.060678 43 H 2.135774 7.981626 4.095748 6.552526 4.572882 44 H 2.807000 5.154148 2.675755 3.642076 2.556315 45 H 4.104641 4.599781 3.785860 2.555352 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587780 6.821957 3.869897 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305345 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801066 10.081904 7.314865 5.415128 42 H 11.087598 12.242186 13.914314 11.557603 9.474959 43 H 9.723906 11.167460 13.133747 11.531378 9.223004 44 H 6.023365 7.103469 9.054756 8.290118 6.096449 45 H 4.826323 5.526161 7.338623 6.660477 4.587240 46 H 5.802896 6.868020 8.444692 6.372256 4.036944 47 H 5.371057 6.958148 8.858612 7.544365 5.157883 48 H 6.700403 8.105631 9.917238 8.081470 5.697093 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530109 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490486 6.392856 6.056012 4.762062 4.404351 47 H 4.891466 6.869916 5.981673 4.903236 4.822848 48 H 3.550730 5.128712 4.541502 4.411772 4.736336 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509654061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000020 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3045 2474. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000143 0.000000710 0.000000196 2 9 0.000000301 0.000001120 0.000000646 3 9 -0.000000368 0.000000439 -0.000000096 4 8 -0.000000143 -0.000000014 -0.000000148 5 7 0.000000687 -0.000000087 0.000000330 6 7 0.000000674 -0.000000554 0.000000122 7 7 0.000001091 -0.000000385 0.000000520 8 7 -0.000000477 0.000000209 -0.000000302 9 7 -0.000000504 -0.000002053 -0.000001208 10 6 0.000000924 -0.000000797 0.000000333 11 6 0.000000866 -0.000000203 0.000000602 12 6 0.000000392 0.000000157 0.000000509 13 6 -0.000000065 0.000000463 0.000000049 14 6 -0.000000259 0.000000695 0.000000190 15 6 -0.000000510 0.000000776 -0.000000062 16 6 0.000000353 0.000000301 0.000000140 17 6 -0.000000106 0.000000199 0.000000169 18 6 -0.000000139 -0.000000087 -0.000000238 19 6 -0.000000262 -0.000001868 -0.000000868 20 6 -0.000000200 -0.000000578 -0.000000220 21 6 -0.000000100 -0.000000651 -0.000000317 22 6 -0.000000088 -0.000001137 -0.000000543 23 6 -0.000000426 -0.000001277 -0.000000809 24 6 -0.000000448 -0.000001171 -0.000000815 25 6 -0.000000350 -0.000000826 -0.000000609 26 6 -0.000000014 0.000000549 0.000000337 27 6 -0.000000220 0.000000418 0.000000076 28 6 -0.000000167 0.000000533 0.000000196 29 6 -0.000000139 0.000001006 0.000000338 30 6 0.000000125 0.000001148 0.000000479 31 6 0.000000254 0.000000893 0.000000570 32 1 0.000000978 -0.000001072 0.000000187 33 1 0.000000853 0.000000211 0.000000640 34 1 -0.000000118 -0.000000191 -0.000000145 35 1 -0.000000064 0.000000846 0.000000371 36 1 0.000000032 0.000000187 0.000000126 37 1 0.000000074 -0.000000500 -0.000000175 38 1 -0.000000022 -0.000001244 -0.000000524 39 1 -0.000000616 -0.000001350 -0.000000953 40 1 -0.000000538 -0.000000587 -0.000000608 41 1 -0.000000261 0.000000095 -0.000000183 42 1 -0.000000093 0.000001122 0.000000395 43 1 0.000000232 0.000001430 0.000000748 44 1 0.000000684 0.000000474 0.000000557 45 1 0.000000527 0.000000030 0.000000348 46 1 -0.000000803 0.000000551 -0.000000289 47 1 -0.000000764 0.000001040 -0.000000067 48 1 -0.000000638 0.000001029 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000619 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 0.000000043 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= 1.36D-12 DEPred=-1.63D-11 R=-8.38D-02 Trust test=-8.38D-02 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.31784402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A41 2.15618 0.00000 0.00000 0.00000 0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10617 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A56 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11754 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 0.00000 0.00000 0.00000 0.00000 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10866 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04389 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 0.00000 0.00000 0.00000 0.00000 2.57804 D16 0.53801 -0.00000 0.00000 -0.00000 -0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64333 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D29 3.14154 -0.00000 0.00000 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0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.189935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964512 7.976954 6.695879 2 9 0 -1.993770 10.815511 2.800092 3 9 0 2.388011 9.358653 -0.035172 4 8 0 1.080972 8.426201 4.480684 5 7 0 1.111584 11.204815 5.090109 6 7 0 2.123537 10.932247 5.938794 7 7 0 2.689368 12.625412 4.551744 8 7 0 -0.489882 7.380824 6.490544 9 7 0 3.765742 4.211891 11.969807 10 6 0 3.042726 11.808919 5.576660 11 6 0 1.465896 12.211278 4.272132 12 6 0 -0.110285 10.434041 5.116552 13 6 0 -0.055152 9.193704 4.184745 14 6 0 -1.353012 8.343193 4.379384 15 6 0 -1.366636 7.119360 3.456406 16 6 0 -1.476255 7.894441 5.808790 17 6 0 -2.183981 7.277413 8.050792 18 6 0 -0.864778 7.031655 7.769282 19 6 0 2.980459 4.691924 11.259663 20 6 0 0.122771 6.436820 8.679322 21 6 0 -0.115452 6.359796 10.059217 22 6 0 0.815430 5.786069 10.908556 23 6 0 2.015122 5.281611 10.386989 24 6 0 2.268601 5.359676 9.011268 25 6 0 1.327915 5.932771 8.170684 26 6 0 0.069554 9.646427 2.735329 27 6 0 1.185955 9.288722 1.978979 28 6 0 1.300804 9.718922 0.666419 29 6 0 0.337349 10.504866 0.054685 30 6 0 -0.781143 10.868671 0.796918 31 6 0 -0.894114 10.438531 2.108585 32 1 0 4.000725 11.864047 6.076396 33 1 0 0.809909 12.608173 3.509856 34 1 0 0.896689 7.978654 5.329823 35 1 0 -2.211442 8.977885 4.142842 36 1 0 -2.733965 7.070134 8.957617 37 1 0 -1.029334 6.766368 10.479666 38 1 0 0.623680 5.733472 11.974790 39 1 0 3.196911 4.969008 8.608382 40 1 0 1.518706 5.986851 7.104740 41 1 0 1.958576 8.674417 2.424219 42 1 0 0.461078 10.822335 -0.974529 43 1 0 -1.567675 11.481684 0.370863 44 1 0 -0.941766 11.084261 4.839887 45 1 0 -0.250788 10.109816 6.149149 46 1 0 -0.486051 6.498850 3.638393 47 1 0 -2.261367 6.517979 3.635953 48 1 0 -1.366067 7.427756 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917001 0.000000 3 F 8.710089 5.418594 0.000000 4 O 4.634097 4.241135 4.792783 0.000000 5 N 5.441704 3.878010 5.595185 2.844825 0.000000 6 N 5.932553 5.178542 6.183398 3.081119 1.348558 7 N 7.627047 5.317500 5.639356 4.497262 2.190282 8 N 2.553689 5.261006 7.401287 2.756797 4.375936 9 N 9.342716 12.683196 13.134186 9.003076 10.162469 10 C 7.212733 5.836307 6.158338 4.061087 2.081102 11 C 6.590339 4.010530 5.247917 3.810311 1.344467 12 C 4.083891 3.009821 5.825651 2.419679 1.444906 13 C 4.031210 2.881971 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842947 15 C 3.712528 3.805992 5.594901 2.957661 5.049901 16 C 1.734544 4.225250 7.157400 2.930196 4.262861 17 C 1.713002 6.334364 9.519322 4.972454 5.920378 18 C 2.540604 6.347050 8.769553 4.067626 5.338467 19 C 8.183046 11.567438 12.235304 7.969156 9.163724 20 C 3.979620 7.630073 9.466299 4.743875 6.049295 21 C 4.695145 8.722176 10.823916 6.068071 7.047826 22 C 6.069151 9.946561 11.619017 6.954017 7.956433 23 C 6.759137 10.210596 11.197444 6.756147 7.997353 24 C 6.292586 9.301217 9.891620 5.598234 7.133009 25 C 4.977817 7.982356 8.955253 4.460300 6.109925 26 C 5.261051 2.372395 3.624050 2.357579 3.009882 27 C 6.418431 3.621597 2.346622 2.648300 3.654596 28 C 7.588265 4.075449 1.343147 4.033370 4.670409 29 C 7.835693 3.614952 2.350978 4.946038 5.142457 30 C 6.922924 2.342220 3.607779 4.796172 4.703924 31 C 5.602604 1.352604 4.066224 3.684738 3.674167 32 H 8.000486 6.911408 6.799199 4.784353 3.123217 33 H 6.770908 3.402649 5.061326 4.301729 2.134859 34 H 4.095727 4.775149 5.736865 0.977393 3.242183 35 H 2.843761 2.286313 6.225412 3.355366 4.110843 36 H 2.447639 7.245057 10.599162 6.036191 6.844081 37 H 4.418990 8.735076 11.356056 6.572383 7.302784 38 H 6.765740 10.809868 12.668622 7.976311 8.807523 39 H 7.118184 9.739662 9.728018 5.785091 7.457354 40 H 4.922085 7.360940 7.943745 3.609391 5.608175 41 H 6.555176 4.510721 2.588667 2.249633 3.771907 42 H 8.869386 4.502675 2.595733 5.990415 6.111406 43 H 7.364789 2.554701 4.507724 5.765582 5.433817 44 H 4.146271 2.310780 6.150719 3.359431 2.072050 45 H 3.494612 3.840856 6.765599 2.718808 2.043684 46 H 4.204257 4.648605 5.471178 2.622918 5.177453 47 H 3.462105 4.386235 6.569879 3.940319 5.954645 48 H 4.608888 3.467645 4.877597 3.358656 5.253398 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443759 6.432129 0.000000 9 N 9.177862 11.268256 7.627241 0.000000 10 C 1.320834 1.357194 5.737816 9.955397 0.000000 11 C 2.201402 1.321580 5.663894 11.337270 2.085684 12 C 2.431923 3.599885 3.369582 10.035230 3.470370 13 C 3.293312 4.409501 2.965170 10.001245 4.286447 14 C 4.606664 5.891345 2.475508 10.044094 5.724268 15 C 5.734254 6.925860 3.169078 10.357253 6.777161 16 C 4.712077 6.427649 1.304424 8.888073 5.983161 17 C 6.031008 8.037037 2.305437 7.755986 7.346723 18 C 5.243599 7.367131 1.377548 6.858367 6.549689 19 C 8.245460 10.393322 6.482126 1.162500 9.107800 20 C 5.632266 7.869116 2.461145 5.389698 6.856537 21 C 6.549677 8.800978 3.730700 4.829857 7.730482 22 C 7.272746 9.523514 4.875030 3.508366 8.346537 23 C 7.192210 9.404047 5.085669 2.591194 8.173187 24 C 6.365115 8.535533 4.248331 3.508817 7.347689 25 C 5.532551 7.729278 2.867772 4.830918 6.648207 26 C 4.016760 4.363157 4.421262 11.334530 4.646427 27 C 4.388663 4.473574 5.177134 11.499833 4.768888 28 C 5.472384 5.046935 6.526384 12.812880 5.613631 29 C 6.164078 5.500205 7.201682 13.904156 6.285844 30 C 5.905937 5.406413 6.683359 13.777531 6.192897 31 C 4.901069 4.857244 5.358595 12.559021 5.422566 32 H 2.100242 2.150325 6.358959 9.661418 1.081913 33 H 3.230183 2.148998 6.156227 12.280280 3.145784 34 H 3.255720 5.040979 1.904534 8.155327 4.397424 35 H 5.083012 6.122874 3.320553 10.940878 6.138148 36 H 6.901054 8.926667 3.349461 7.712914 8.201044 37 H 6.922042 9.126741 4.072058 5.633705 8.127020 38 H 8.106176 10.337675 5.833588 3.491101 9.148711 39 H 6.621107 8.679542 4.888205 3.492273 7.483282 40 H 5.116854 7.208240 2.520877 5.645223 6.209198 41 H 4.180579 4.546513 4.919688 10.691036 4.575846 42 H 7.111250 6.225436 8.275000 14.905523 7.110297 43 H 6.702893 6.075384 7.445078 14.691179 6.961551 44 H 3.259875 3.955162 4.079744 10.964755 4.116326 45 H 2.521520 4.186220 2.760636 9.208588 3.749924 46 H 5.635318 6.960766 2.985407 9.629143 6.663782 47 H 6.634473 7.915124 3.468624 10.540267 7.739108 48 H 6.076571 6.932349 4.175691 11.318297 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380380 1.552334 0.000000 14 C 4.787465 2.541542 1.563872 0.000000 15 C 5.883559 3.914284 2.559955 1.532919 0.000000 16 C 5.445424 2.965575 2.518957 1.503253 2.479210 17 C 7.207141 4.782706 4.811487 3.912241 4.669199 18 C 6.670127 4.379779 4.263667 3.667412 4.342863 19 C 10.375942 8.958930 8.918264 8.913416 9.256377 20 C 7.387264 5.359610 5.275726 4.929671 5.473851 21 C 8.380384 6.405422 6.522583 6.142143 6.763099 22 C 9.260050 7.483843 7.588118 7.339694 7.878681 23 C 9.258153 7.670880 7.619603 7.537170 7.927584 24 C 8.369479 6.824741 6.587482 6.593315 6.867891 25 C 7.391711 5.626507 5.332380 5.231774 5.558148 26 C 3.299999 2.514538 1.523586 2.534764 2.994772 27 C 3.725352 3.582787 2.532741 3.619713 3.661235 28 C 4.386372 4.722950 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562009 3.123709 3.613419 32 H 3.130702 4.457198 5.211450 6.628632 7.627906 33 H 1.081161 2.855710 3.586419 4.860490 5.904852 34 H 4.399751 2.662406 1.921862 2.469287 3.061163 35 H 4.898403 2.735573 2.167468 1.093475 2.153836 36 H 8.125513 5.740501 5.870767 4.948528 5.668804 37 H 8.625931 6.561971 6.816672 6.309087 7.040210 38 H 10.099615 8.346824 8.550955 8.270922 8.856913 39 H 8.616841 7.279905 6.927665 7.069042 7.210606 40 H 6.838855 5.136536 4.613817 4.607241 4.787286 41 H 4.020808 3.824281 2.724741 3.859922 3.813220 42 H 5.519626 6.130130 5.434799 6.172637 6.056876 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718336 1.091187 2.188492 2.809740 4.220778 45 H 3.299445 1.091384 2.176331 2.732750 4.175980 46 H 6.069889 4.220413 2.783238 2.168476 1.092512 47 H 6.834535 4.706897 3.511134 2.170070 1.092905 48 H 5.863171 4.236809 2.827296 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735014 6.607046 5.695871 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719433 3.025657 2.501336 3.715850 1.402424 22 C 5.975338 4.403112 3.772217 2.451077 2.423374 23 C 6.322697 5.203221 4.267185 1.428694 2.798505 24 C 5.541195 4.942238 3.762460 2.451106 2.423843 25 C 4.158132 3.762426 2.485271 3.716503 1.401838 26 C 3.860718 6.240576 5.748973 10.280308 6.755402 27 C 4.868145 7.229713 6.544270 10.511037 7.359232 28 C 6.122481 8.522538 7.896950 11.845201 8.738797 29 C 6.573675 8.983946 8.545368 12.896816 9.538312 30 C 5.869250 8.214851 7.958866 12.718919 9.087940 31 C 4.528002 6.853192 6.606902 11.479462 7.760305 32 H 6.769541 7.948964 7.063355 8.907668 7.160205 33 H 5.721094 7.615804 7.214211 11.288835 8.079674 34 H 2.422264 4.169644 3.154446 7.092792 3.767670 35 H 2.118899 4.261975 4.330402 9.796655 5.699580 36 H 3.489474 1.080639 2.215284 6.603783 2.939299 37 H 4.825905 2.737481 2.728302 4.581502 2.162680 38 H 6.862876 5.066012 4.646190 2.674068 3.406717 39 H 6.183394 5.881636 4.632054 2.674494 3.407323 40 H 3.779970 4.033665 2.685931 4.590964 2.151840 41 H 4.884849 7.125358 6.264160 9.745233 6.892266 42 H 7.638013 10.050832 9.621922 13.914190 10.608677 43 H 6.515191 8.777074 8.662184 13.614416 9.866040 44 H 3.376299 5.132747 5.001089 9.872150 6.121536 45 H 2.554505 3.921223 3.532264 8.118613 4.475737 46 H 2.763839 4.791492 4.182291 8.565363 5.077940 47 H 2.689289 4.480350 4.393033 9.430386 5.579092 48 H 3.434350 5.703663 5.399135 10.233649 6.521276 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414998 2.789284 2.410036 1.385608 0.000000 26 C 8.029663 9.069748 9.021350 7.911981 6.702074 27 C 8.692670 9.599125 9.350887 8.127891 7.044130 28 C 10.075423 10.981998 10.709317 9.464468 8.405336 29 C 10.838694 11.844920 11.698454 10.508239 9.367749 30 C 10.322949 11.429222 11.445690 10.350146 9.120508 31 C 8.969668 10.099873 10.177891 9.134800 7.873267 32 H 7.943711 8.392716 8.114942 7.343062 6.834471 33 H 9.099045 10.063890 10.120573 9.215965 8.157980 34 H 5.100225 5.994688 5.839508 4.721676 3.527334 35 H 6.800813 8.069977 8.397360 7.540808 6.166302 36 H 2.928261 4.248905 5.272168 5.287174 4.290889 37 H 1.085015 2.132625 3.388482 3.874449 3.403367 38 H 2.146630 1.084615 2.159028 3.409979 3.873873 39 H 3.874399 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393664 2.142555 1.084234 41 H 8.243316 9.035115 8.655636 7.380571 6.398142 42 H 11.915963 12.911129 12.735728 11.524926 10.406448 43 H 11.054722 12.213197 12.312600 11.262885 10.000604 44 H 7.088354 8.245442 8.554781 7.776744 6.540910 45 H 5.419372 6.517942 6.812136 6.091213 4.901695 46 H 6.433013 7.420053 7.299389 6.144396 4.914527 47 H 6.774090 7.930519 8.086622 7.124344 5.812848 48 H 7.825883 8.928165 8.927561 7.815998 6.534532 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723113 2.395706 1.385010 32 H 5.615573 5.598575 6.415527 7.178349 7.192352 33 H 3.149597 3.674745 4.083367 4.072521 3.594071 34 H 3.193277 3.609447 4.993915 5.875517 5.631568 35 H 2.762423 4.039954 4.997051 5.053814 4.100736 36 H 7.294784 8.305980 9.593717 10.024598 9.210832 37 H 8.335289 9.139554 10.509373 11.159051 10.518845 38 H 10.049174 10.624133 12.009228 12.842784 12.380978 39 H 8.133349 8.164121 9.446253 10.582465 10.566453 40 H 5.880840 6.106267 7.444985 8.456438 8.301210 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164090 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991985 4.930629 4.986982 4.051898 45 H 3.459987 4.486506 5.711441 6.135508 5.431714 46 H 3.321365 3.651390 4.732266 5.437749 5.220766 47 H 4.003936 4.722988 5.635000 5.956012 5.401825 48 H 2.662818 3.187497 3.923649 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094286 4.161989 0.000000 34 H 4.431066 5.028785 4.975164 0.000000 35 H 2.829671 7.117553 4.765314 3.473883 0.000000 36 H 7.851140 8.754375 8.538561 5.212288 5.205248 37 H 9.142103 8.406938 9.278348 5.630282 6.814948 38 H 11.035546 9.153110 10.906480 7.019327 8.938878 39 H 9.428655 7.389089 9.489446 5.009785 8.078517 40 H 7.113418 6.462146 7.567528 2.739436 5.624333 41 H 3.368912 5.261416 4.239396 3.170840 4.520488 42 H 3.389608 7.958002 4.839485 6.929728 6.060680 43 H 2.135774 7.981627 4.095749 6.552526 4.572884 44 H 2.807000 5.154147 2.675754 3.642080 2.556318 45 H 4.104641 4.599780 3.785859 2.555356 3.025012 46 H 4.245930 7.406778 6.246588 2.638698 3.062198 47 H 4.424134 8.587782 6.821958 3.869895 2.512085 48 H 3.062222 7.870175 5.725862 3.736325 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305357 0.000000 38 H 4.707842 2.456568 0.000000 39 H 6.301745 4.959169 4.305651 0.000000 40 H 4.763598 4.300033 4.958091 2.472513 0.000000 41 H 8.202376 8.801050 10.081890 7.314876 5.415143 42 H 11.087598 12.242172 13.914303 11.557613 9.474970 43 H 9.723906 11.167448 13.133739 11.531390 9.223016 44 H 6.023362 7.103447 9.054745 8.290146 6.096479 45 H 4.826317 5.526134 7.338609 6.660508 4.587276 46 H 5.802899 6.868022 8.444692 6.372239 4.036924 47 H 5.371065 6.958161 8.858620 7.544347 5.157861 48 H 6.700407 8.105633 9.917238 8.081457 5.697080 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986986 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772332 0.000000 46 H 3.490489 6.392857 6.056013 4.762064 4.404352 47 H 4.891467 6.869915 5.981671 4.903237 4.822849 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775420 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303023 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9508166959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= 0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 366. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 0.000000651 0.000000348 2 9 0.000000340 0.000001101 0.000000686 3 9 -0.000000420 0.000000432 -0.000000054 4 8 -0.000000129 -0.000000028 -0.000000079 5 7 0.000000759 -0.000000247 0.000000488 6 7 0.000000674 -0.000000540 0.000000217 7 7 0.000001025 -0.000000485 0.000000450 8 7 -0.000000064 -0.000000088 0.000000057 9 7 -0.000000451 -0.000002093 -0.000001166 10 6 0.000000864 -0.000000786 0.000000304 11 6 0.000000809 -0.000000056 0.000000520 12 6 0.000000551 0.000000230 0.000000348 13 6 0.000000135 0.000000254 0.000000271 14 6 -0.000000117 0.000000649 0.000000085 15 6 -0.000000636 0.000000830 -0.000000062 16 6 -0.000000245 0.000000469 0.000000097 17 6 0.000000031 0.000000200 -0.000000001 18 6 -0.000000205 -0.000000048 -0.000000132 19 6 -0.000000318 -0.000001802 -0.000000913 20 6 -0.000000218 -0.000000502 -0.000000371 21 6 -0.000000091 -0.000000706 -0.000000435 22 6 -0.000000240 -0.000001074 -0.000000531 23 6 -0.000000304 -0.000001352 -0.000000775 24 6 -0.000000456 -0.000001138 -0.000000861 25 6 -0.000000475 -0.000000702 -0.000000567 26 6 -0.000000020 0.000000573 0.000000219 27 6 -0.000000086 0.000000360 -0.000000030 28 6 -0.000000218 0.000000635 0.000000046 29 6 -0.000000044 0.000000959 0.000000385 30 6 0.000000149 0.000001129 0.000000540 31 6 0.000000021 0.000001005 0.000000411 32 1 0.000000982 -0.000001115 0.000000185 33 1 0.000000889 0.000000238 0.000000668 34 1 -0.000000204 -0.000000087 -0.000000175 35 1 -0.000000035 0.000000981 0.000000353 36 1 0.000000009 0.000000216 0.000000020 37 1 0.000000102 -0.000000562 -0.000000160 38 1 -0.000000030 -0.000001269 -0.000000507 39 1 -0.000000583 -0.000001338 -0.000000951 40 1 -0.000000484 -0.000000619 -0.000000566 41 1 -0.000000316 0.000000108 -0.000000135 42 1 -0.000000093 0.000001117 0.000000411 43 1 0.000000240 0.000001425 0.000000753 44 1 0.000000569 0.000000450 0.000000596 45 1 0.000000495 0.000000029 0.000000354 46 1 -0.000000721 0.000000551 -0.000000258 47 1 -0.000000752 0.000001031 -0.000000063 48 1 -0.000000636 0.000001014 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000036 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 2.27D-11 DEPred=-6.19D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.06307774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 -0.00000 -0.00000 3.27781 R2 3.23710 -0.00000 0.00000 -0.00000 -0.00000 3.23710 R3 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R4 2.53818 -0.00000 0.00000 -0.00000 -0.00000 2.53818 R5 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R6 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.54840 -0.00000 0.00000 0.00000 0.00000 2.54840 R8 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R9 2.73048 -0.00000 0.00000 -0.00000 -0.00000 2.73048 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49742 0.00000 0.00000 -0.00000 -0.00000 2.49742 R13 2.46500 0.00000 0.00000 0.00000 0.00000 2.46501 R14 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 0.00000 0.00000 2.19681 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95529 -0.00000 0.00000 -0.00000 -0.00000 2.95529 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84074 0.00000 0.00000 0.00000 0.00000 2.84074 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R31 2.77555 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R32 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R33 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R34 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.64951 0.00000 0.00000 0.00000 0.00000 2.64951 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R40 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 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 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56493 -0.00000 0.00000 0.00000 0.00000 1.56493 A2 1.85577 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.950122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976948 6.695877 2 9 0 -1.993768 10.815517 2.800097 3 9 0 2.388002 9.358647 -0.035179 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111591 11.204809 5.090109 6 7 0 2.123545 10.932238 5.938791 7 7 0 2.689380 12.625400 4.551739 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765746 4.211907 11.969814 10 6 0 3.042737 11.808906 5.576655 11 6 0 1.465906 12.211271 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353014 8.343196 4.379385 15 6 0 -1.366643 7.119364 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183985 7.277407 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980462 4.691936 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115467 6.359772 10.059214 22 6 0 0.815417 5.786048 10.908554 23 6 0 2.015123 5.281619 10.386993 24 6 0 2.268614 5.359709 9.011275 25 6 0 1.327927 5.932799 8.170690 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978975 28 6 0 1.300798 9.718919 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000737 11.864029 6.076388 33 1 0 0.809919 12.608169 3.509856 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977892 4.142845 36 1 0 -2.733970 7.070126 8.957613 37 1 0 -1.029361 6.766320 10.479660 38 1 0 0.623656 5.733432 11.974786 39 1 0 3.196936 4.969063 8.608393 40 1 0 1.518728 5.986898 7.104749 41 1 0 1.958571 8.674411 2.424213 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567676 11.481691 0.370867 44 1 0 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6.334365 9.519323 4.972457 5.920383 18 C 2.540604 6.347050 8.769555 4.067628 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163714 20 C 3.979620 7.630072 9.466302 4.743876 6.049292 21 C 4.695143 8.722182 10.823926 6.068081 7.047841 22 C 6.069150 9.946565 11.619027 6.954025 7.956444 23 C 6.759137 10.210594 11.197448 6.756147 7.997346 24 C 6.292587 9.301208 9.891617 5.598225 7.132983 25 C 4.977819 7.982347 8.955248 4.460290 6.109900 26 C 5.261053 2.372395 3.624049 2.357580 3.009882 27 C 6.418433 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835694 3.614952 2.350978 4.946039 5.142458 30 C 6.922925 2.342220 3.607779 4.796173 4.703925 31 C 5.602606 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911408 6.799199 4.784350 3.123217 33 H 6.770915 3.402649 5.061325 4.301728 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447637 7.245058 10.599163 6.036193 6.844088 37 H 4.418988 8.735088 11.356072 6.572400 7.302817 38 H 6.765738 10.809876 12.668636 7.976323 8.807544 39 H 7.118186 9.739648 9.728009 5.785075 7.457314 40 H 4.922088 7.360925 7.943733 3.609368 5.608131 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364790 2.554701 4.507724 5.765582 5.433817 44 H 4.146278 2.310779 6.150720 3.359431 2.072050 45 H 3.494621 3.840855 6.765600 2.718808 2.043684 46 H 4.204253 4.648604 5.471176 2.622917 5.177452 47 H 3.462096 4.386235 6.569878 3.940319 5.954645 48 H 4.608883 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268241 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169081 10.357260 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983161 17 C 6.031015 8.037043 2.305437 7.755987 7.346730 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245448 10.393310 6.482126 1.162500 9.107787 20 C 5.632263 7.869113 2.461145 5.389699 6.856534 21 C 6.549695 8.800996 3.730702 4.829858 7.730501 22 C 7.272759 9.523527 4.875031 3.508366 8.346552 23 C 7.192201 9.404038 5.085669 2.591194 8.173177 24 C 6.365083 8.535501 4.248330 3.508818 7.347654 25 C 5.532519 7.729247 2.867770 4.830918 6.648174 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768888 28 C 5.472386 5.046933 6.526385 12.812883 5.613631 29 C 6.164079 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358954 9.661400 1.081913 33 H 3.230183 2.148998 6.156225 12.280269 3.145784 34 H 3.255716 5.040973 1.904535 8.155327 4.397418 35 H 5.083010 6.122872 3.320554 10.940878 6.138146 36 H 6.901062 8.926675 3.349461 7.712916 8.201053 37 H 6.922079 9.126779 4.072062 5.633705 8.127061 38 H 8.106201 10.337701 5.833590 3.491102 9.148739 39 H 6.621058 8.679490 4.888202 3.492274 7.483226 40 H 5.116801 7.208189 2.520873 5.645222 6.209142 41 H 4.180581 4.546511 4.919689 10.691039 4.575845 42 H 7.111251 6.225435 8.275001 14.905525 7.110297 43 H 6.702894 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964747 4.116327 45 H 2.521520 4.186221 2.760632 9.208580 3.749924 46 H 5.635316 6.960762 2.985412 9.629153 6.663778 47 H 6.634472 7.915122 3.468626 10.540273 7.739107 48 H 6.076572 6.932348 4.175695 11.318305 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207147 4.782711 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375932 8.958923 8.918262 8.913417 9.256383 20 C 7.387261 5.359608 5.275726 4.929672 5.473853 21 C 8.380401 6.405434 6.522591 6.142145 6.763098 22 C 9.260062 7.483851 7.588124 7.339697 7.878682 23 C 9.258145 7.670874 7.619601 7.537171 7.927590 24 C 8.369452 6.824722 6.587473 6.593314 6.867900 25 C 7.391685 5.626487 5.332369 5.231773 5.558158 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061166 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125521 5.740507 5.870769 4.948528 5.668800 37 H 8.625965 6.561997 6.816688 6.309092 7.040206 38 H 10.099638 8.346840 8.550965 8.270925 8.856912 39 H 8.616798 7.279876 6.927650 7.069040 7.210619 40 H 6.838811 5.136503 4.613797 4.607239 4.787301 41 H 4.020807 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853194 6.606903 11.479461 7.760305 32 H 6.769541 7.948971 7.063356 8.907652 7.160202 33 H 5.721094 7.615810 7.214212 11.288826 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939299 37 H 4.825908 2.737476 2.728303 4.581502 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777075 8.662184 13.614415 9.866040 44 H 3.376299 5.132752 5.001089 9.872143 6.121533 45 H 2.554506 3.921229 3.532265 8.118605 4.475734 46 H 2.763839 4.791489 4.182293 8.565372 5.077945 47 H 2.689287 4.480343 4.393031 9.430392 5.579093 48 H 3.434350 5.703660 5.399136 10.233656 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029672 9.069755 9.021350 7.911974 6.702066 27 C 8.692679 9.599134 9.350889 8.127885 7.044124 28 C 10.075433 10.982007 10.709319 9.464464 8.405330 29 C 10.838702 11.844927 11.698456 10.508234 9.367743 30 C 10.322956 11.429228 11.445690 10.350139 9.120501 31 C 8.969675 10.099879 10.177890 9.134792 7.873259 32 H 7.943732 8.392732 8.114930 7.343023 6.834435 33 H 9.099060 10.063901 10.120566 9.215942 8.157957 34 H 5.100233 5.994695 5.839509 4.721668 3.527324 35 H 6.800815 8.069979 8.397360 7.540806 6.166299 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132624 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243326 9.035125 8.655639 7.380566 6.398136 42 H 11.915971 12.911136 12.735730 11.524921 10.406443 43 H 11.054728 12.213203 12.312599 11.262878 10.000597 44 H 7.088364 8.245449 8.554775 7.776726 6.540892 45 H 5.419385 6.517950 6.812130 6.091192 4.901673 46 H 6.433013 7.420055 7.299398 6.144409 4.914540 47 H 6.774083 7.930515 8.086627 7.124357 5.812860 48 H 7.825883 8.928167 8.927567 7.816008 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178349 7.192351 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024598 9.210832 37 H 8.335304 9.139570 10.509389 11.159065 10.518858 38 H 10.049186 10.624145 12.009241 12.842795 12.380988 39 H 8.133336 8.164109 9.446242 10.582454 10.566441 40 H 5.880824 6.106252 7.444972 8.456425 8.301197 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220765 47 H 4.003936 4.722987 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028780 4.975160 0.000000 35 H 2.829670 7.117551 4.765312 3.473882 0.000000 36 H 7.851141 8.754385 8.538568 5.212290 5.205248 37 H 9.142117 8.406981 9.278379 5.630297 6.814953 38 H 11.035556 9.153141 10.906500 7.019338 8.938881 39 H 9.428643 7.389026 9.489409 5.009771 8.078513 40 H 7.113404 6.462086 7.567489 2.739414 5.624330 41 H 3.368912 5.261414 4.239395 3.170842 4.520486 42 H 3.389608 7.958002 4.839484 6.929729 6.060678 43 H 2.135774 7.981627 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587779 6.821957 3.869897 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305345 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801066 10.081904 7.314864 5.415127 42 H 11.087599 12.242186 13.914314 11.557603 9.474959 43 H 9.723907 11.167461 13.133748 11.531378 9.223003 44 H 6.023367 7.103471 9.054758 8.290119 6.096450 45 H 4.826324 5.526162 7.338624 6.660478 4.587240 46 H 5.802896 6.868019 8.444692 6.372256 4.036943 47 H 5.371057 6.958148 8.858612 7.544366 5.157883 48 H 6.700403 8.105631 9.917238 8.081469 5.697093 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869915 5.981672 4.903237 4.822848 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9509113941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-111870.chk" B after Tr= -0.000010 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2204 1154. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75180590 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 -0.000000049 0.000000697 0.000000199 2 9 0.000000330 0.000001105 0.000000643 3 9 -0.000000360 0.000000437 -0.000000102 4 8 -0.000000160 -0.000000020 -0.000000124 5 7 0.000000676 -0.000000103 0.000000347 6 7 0.000000675 -0.000000567 0.000000168 7 7 0.000001050 -0.000000439 0.000000520 8 7 -0.000000425 0.000000202 -0.000000343 9 7 -0.000000456 -0.000002087 -0.000001166 10 6 0.000000943 -0.000000745 0.000000298 11 6 0.000000876 -0.000000151 0.000000577 12 6 0.000000420 0.000000161 0.000000474 13 6 -0.000000056 0.000000395 0.000000063 14 6 -0.000000233 0.000000693 0.000000219 15 6 -0.000000551 0.000000797 -0.000000060 16 6 0.000000198 0.000000334 0.000000101 17 6 -0.000000157 0.000000228 0.000000142 18 6 -0.000000118 -0.000000105 -0.000000181 19 6 -0.000000497 -0.000001713 -0.000001076 20 6 -0.000000184 -0.000000566 -0.000000258 21 6 -0.000000074 -0.000000683 -0.000000253 22 6 0.000000036 -0.000001180 -0.000000585 23 6 -0.000000351 -0.000001329 -0.000000757 24 6 -0.000000473 -0.000001191 -0.000000653 25 6 -0.000000305 -0.000000836 -0.000000598 26 6 -0.000000001 0.000000564 0.000000269 27 6 -0.000000247 0.000000424 0.000000097 28 6 -0.000000172 0.000000542 0.000000188 29 6 -0.000000113 0.000001004 0.000000325 30 6 0.000000104 0.000001146 0.000000530 31 6 0.000000236 0.000000881 0.000000576 32 1 0.000000969 -0.000001082 0.000000192 33 1 0.000000874 0.000000208 0.000000665 34 1 -0.000000114 -0.000000173 -0.000000159 35 1 -0.000000032 0.000000861 0.000000373 36 1 0.000000009 0.000000186 0.000000141 37 1 0.000000068 -0.000000485 -0.000000168 38 1 -0.000000027 -0.000001222 -0.000000554 39 1 -0.000000651 -0.000001352 -0.000000962 40 1 -0.000000539 -0.000000609 -0.000000619 41 1 -0.000000275 0.000000103 -0.000000176 42 1 -0.000000091 0.000001124 0.000000385 43 1 0.000000229 0.000001431 0.000000740 44 1 0.000000670 0.000000470 0.000000577 45 1 0.000000521 0.000000043 0.000000342 46 1 -0.000000787 0.000000549 -0.000000288 47 1 -0.000000750 0.000001037 -0.000000074 48 1 -0.000000636 0.000001016 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000049 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= 4.55D-12 DEPred=-5.95D-12 R=-7.64D-01 Trust test=-7.64D-01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00315 0.00324 0.00445 0.00545 Eigenvalues --- 0.00813 0.00970 0.01173 0.01491 0.01643 Eigenvalues --- 0.01810 0.01926 0.02055 0.02080 0.02085 Eigenvalues --- 0.02139 0.02154 0.02176 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02222 0.02237 0.02244 Eigenvalues --- 0.02262 0.02272 0.02300 0.02364 0.02419 Eigenvalues --- 0.02497 0.02552 0.03281 0.04699 0.04713 Eigenvalues --- 0.04931 0.05178 0.05517 0.05589 0.05598 Eigenvalues --- 0.06029 0.06121 0.06751 0.06996 0.07451 Eigenvalues --- 0.07924 0.08515 0.08650 0.09862 0.12846 Eigenvalues --- 0.15441 0.15586 0.15787 0.15953 0.15981 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16030 Eigenvalues --- 0.16052 0.16143 0.16414 0.16844 0.18855 Eigenvalues --- 0.19044 0.19339 0.21110 0.22059 0.22172 Eigenvalues --- 0.22543 0.23107 0.23272 0.23521 0.23926 Eigenvalues --- 0.24146 0.24555 0.24775 0.25015 0.25081 Eigenvalues --- 0.25110 0.25365 0.25806 0.26489 0.26907 Eigenvalues --- 0.27943 0.29598 0.30228 0.31627 0.31864 Eigenvalues --- 0.33190 0.34269 0.34444 0.34511 0.34616 Eigenvalues --- 0.34713 0.34765 0.34838 0.35359 0.35422 Eigenvalues --- 0.35436 0.35489 0.35499 0.35541 0.35657 Eigenvalues --- 0.35926 0.36014 0.36153 0.37035 0.37760 Eigenvalues --- 0.40429 0.40547 0.41555 0.42465 0.42684 Eigenvalues --- 0.43026 0.44483 0.45515 0.46024 0.46793 Eigenvalues --- 0.46983 0.47140 0.47718 0.48030 0.48132 Eigenvalues --- 0.48546 0.49247 0.49524 0.51226 0.52101 Eigenvalues --- 0.53084 0.54424 0.54765 0.56896 0.59904 Eigenvalues --- 0.66921 0.68084 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.31821993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89167375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00000 0.00000 0.00000 3.27781 R2 3.23710 0.00000 0.00000 0.00000 0.00000 3.23710 R3 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R4 2.53818 0.00000 0.00000 0.00000 0.00000 2.53818 R5 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.54840 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.54067 -0.00000 0.00000 -0.00000 -0.00000 2.54067 R9 2.73048 0.00000 0.00000 0.00000 0.00000 2.73048 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49742 0.00000 0.00000 0.00000 0.00000 2.49742 R13 2.46501 -0.00000 0.00000 -0.00000 -0.00000 2.46500 R14 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R15 2.19681 -0.00000 0.00000 -0.00000 -0.00000 2.19681 R16 2.04452 -0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95529 0.00000 0.00000 0.00000 0.00000 2.95529 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84074 -0.00000 0.00000 -0.00000 -0.00000 2.84074 R25 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R27 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R31 2.77555 0.00000 0.00000 0.00000 0.00000 2.77555 R32 2.69984 -0.00000 0.00000 -0.00000 -0.00000 2.69984 R33 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R34 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R37 2.64951 -0.00000 0.00000 -0.00000 -0.00000 2.64951 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R40 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63640 -0.00000 0.00000 0.00000 0.00000 2.63640 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63811 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61860 0.00000 0.00000 0.00000 0.00000 2.61860 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56493 0.00000 0.00000 -0.00000 -0.00000 1.56493 A2 1.85577 0.00000 0.00000 0.00000 0.00000 1.85577 A3 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A4 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A5 2.25663 0.00000 0.00000 0.00000 0.00000 2.25663 A6 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.95970 0.00000 0.00000 0.00000 0.00000 1.95970 A9 2.00993 -0.00000 0.00000 -0.00000 -0.00000 2.00993 A10 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14584 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96623 0.00000 0.00000 -0.00000 -0.00000 1.96623 A16 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A17 1.85944 -0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A19 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A21 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87235 -0.00000 0.00000 -0.00000 -0.00000 1.87235 A24 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A27 1.94618 0.00000 0.00000 -0.00000 -0.00000 1.94618 A28 1.92702 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A32 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A33 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A34 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A35 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A36 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A37 1.89619 -0.00000 0.00000 0.00000 0.00000 1.89619 A38 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A40 2.14414 -0.00000 0.00000 0.00000 0.00000 2.14414 A41 2.15618 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A44 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A47 2.20470 -0.00000 0.00000 -0.00000 -0.00000 2.20470 A48 2.11493 0.00000 0.00000 0.00000 0.00000 2.11493 A49 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A50 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A51 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07583 0.00000 0.00000 0.00000 0.00000 2.07584 A54 2.08998 0.00000 0.00000 -0.00000 -0.00000 2.08998 A55 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A56 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A59 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A60 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A61 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A62 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A66 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A67 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A68 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A69 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A72 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A73 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A74 2.13707 -0.00000 0.00000 0.00000 0.00000 2.13707 A75 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 A76 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A77 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A78 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A79 2.11940 0.00000 0.00000 0.00000 0.00000 2.11940 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A82 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11754 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11313 -0.00000 0.00000 0.00000 0.00000 -3.11313 D5 1.28127 -0.00000 0.00000 0.00001 0.00001 1.28128 D6 -0.82323 0.00000 0.00000 0.00000 0.00000 -0.82323 D7 -2.92262 -0.00000 0.00000 0.00000 0.00000 -2.92262 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.11133 0.00000 0.00000 0.00000 0.00000 3.11133 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D12 -3.10866 -0.00000 0.00000 -0.00000 -0.00000 -3.10867 D13 0.04389 -0.00000 0.00000 -0.00000 -0.00000 0.04388 D14 -1.55960 -0.00000 0.00000 -0.00000 -0.00000 -1.55960 D15 2.57804 -0.00000 0.00000 0.00000 0.00000 2.57805 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.54225 -0.00000 0.00000 0.00000 0.00000 1.54225 D18 -0.60329 0.00000 0.00000 0.00000 0.00000 -0.60329 D19 -2.64333 0.00000 0.00000 0.00000 0.00000 -2.64332 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00248 0.00000 0.00000 0.00000 0.00000 0.00248 D25 3.13263 -0.00000 0.00000 0.00000 0.00000 3.13263 D26 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01366 -0.00000 0.00000 0.00000 0.00000 0.01366 D29 3.14154 -0.00000 0.00000 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-1.07845 D48 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D49 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D50 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 D51 -1.05691 0.00000 0.00000 -0.00000 -0.00000 -1.05691 D52 -2.11136 -0.00000 0.00000 -0.00000 -0.00000 -2.11136 D53 1.04539 -0.00000 0.00000 -0.00000 -0.00000 1.04539 D54 1.00745 -0.00000 0.00000 0.00000 0.00000 1.00746 D55 3.10238 -0.00000 0.00000 0.00000 0.00000 3.10238 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13020 0.00000 0.00000 0.00000 0.00000 -1.13020 D58 0.96473 0.00000 0.00000 0.00000 0.00000 0.96473 D59 3.05526 0.00000 0.00000 0.00000 0.00000 3.05526 D60 3.08716 0.00000 0.00000 0.00000 0.00000 3.08716 D61 -1.10110 0.00000 0.00000 0.00000 0.00000 -1.10110 D62 0.98943 -0.00000 0.00000 0.00000 0.00000 0.98943 D63 2.36329 -0.00000 0.00000 -0.00001 -0.00001 2.36328 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80570 D65 -1.77085 -0.00000 0.00000 -0.00001 -0.00001 -1.77086 D66 1.34334 -0.00000 0.00000 -0.00001 -0.00001 1.34334 D67 0.30256 -0.00000 0.00000 -0.00001 -0.00001 0.30255 D68 -2.86643 -0.00000 0.00000 -0.00001 -0.00001 -2.86644 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D71 3.10478 0.00000 0.00000 -0.00000 -0.00000 3.10477 D72 -0.02202 -0.00000 0.00000 -0.00000 -0.00000 -0.02202 D73 2.87566 -0.00000 0.00000 -0.00003 -0.00003 2.87562 D74 -0.26696 -0.00000 0.00000 -0.00003 -0.00003 -0.26699 D75 -0.28149 -0.00000 0.00000 -0.00003 -0.00003 -0.28152 D76 2.85908 -0.00000 0.00000 -0.00003 -0.00003 2.85904 D77 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D78 -0.02887 -0.00000 0.00000 -0.00000 -0.00000 -0.02887 D79 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D82 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D83 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D84 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D85 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.11747 0.00000 0.00000 0.00000 0.00000 -3.11747 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D91 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D92 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D99 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D100 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D101 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D102 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D105 -0.01159 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D106 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D110 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D111 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D112 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D122 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D123 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.404804D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7345 -DE/DX = 0.0 ! ! R2 R(1,17) 1.713 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3526 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3431 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4026 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9774 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3486 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3445 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4449 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3208 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3572 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3216 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3044 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3775 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1625 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5523 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5236 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5033 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4688 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4287 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4024 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4018 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4021 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4011 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3856 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3951 -DE/DX = 0.0 ! ! R44 R(26,31) 1.396 -DE/DX = 0.0 ! ! R45 R(27,28) 1.386 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3857 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.385 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.664 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.328 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6598 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0128 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2956 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.446 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2563 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2824 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1607 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5599 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2779 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4769 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9474 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5722 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6567 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7758 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5382 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5477 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5806 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5912 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8359 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3873 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.278 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2907 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6654 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3608 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5079 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4099 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9941 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4795 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0368 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.337 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.242 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3448 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6285 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6611 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6435 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2599 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5933 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8502 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5401 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4385 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6751 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8724 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0166 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6582 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3199 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1764 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.923 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9006 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8054 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2499 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9366 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7471 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2824 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9684 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9625 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.035 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0022 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7294 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9636 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3067 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8133 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3445 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8404 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3352 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6285 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0309 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0085 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5712 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4204 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5862 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9687 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4451 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1592 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3864 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4544 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3258 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4329 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2413 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3287 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6406 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0305 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9937 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0164 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0498 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6222 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3819 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3693 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.4118 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.1675 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.4537 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1372 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.2663 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1855 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5577 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1134 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5144 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3585 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.7111 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.8255 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.3647 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.5658 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.4514 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0496 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.516 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0564 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6138 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1424 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4864 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4702 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0313 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7827 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9966 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.2068 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.4469 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.4524 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.1407 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6191 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4815 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2092 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.031 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.1316 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4319 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5106 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7919 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6631 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3944 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.8868 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9858 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9283 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.7904 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.669 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8007 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.5751 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5566 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9721 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8962 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.723 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7534 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4678 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7554 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.275 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0538 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8812 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0884 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6904 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.4061 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1635 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4629 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9675 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3349 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2347 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7301 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8823 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8904 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2618 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7611 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.2976 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1301 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.8112 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.387 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6541 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5548 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.404 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5648 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0617 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3778 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8809 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3544 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8272 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6179 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8549 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8307 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0287 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3562 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4458 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9953 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2102 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2029 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.988 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0038 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5045 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7805 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2798 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1552 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8641 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0239 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9569 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6639 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1666 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8226 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.008 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9475 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0399 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0719 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9407 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.965 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0367 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0224 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9759 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0097 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.954 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.992 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0443 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8082 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0251 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2273 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964515 7.976948 6.695877 2 9 0 -1.993768 10.815517 2.800097 3 9 0 2.388002 9.358647 -0.035179 4 8 0 1.080971 8.426197 4.480681 5 7 0 1.111591 11.204809 5.090109 6 7 0 2.123545 10.932238 5.938791 7 7 0 2.689380 12.625400 4.551739 8 7 0 -0.489883 7.380827 6.490545 9 7 0 3.765746 4.211907 11.969814 10 6 0 3.042737 11.808906 5.576655 11 6 0 1.465906 12.211271 4.272130 12 6 0 -0.110280 10.434040 5.116553 13 6 0 -0.055152 9.193703 4.184744 14 6 0 -1.353014 8.343196 4.379385 15 6 0 -1.366643 7.119364 3.456406 16 6 0 -1.476257 7.894443 5.808791 17 6 0 -2.183985 7.277407 8.050790 18 6 0 -0.864780 7.031654 7.769282 19 6 0 2.980462 4.691936 11.259668 20 6 0 0.122769 6.436821 8.679323 21 6 0 -0.115467 6.359772 10.059214 22 6 0 0.815417 5.786048 10.908554 23 6 0 2.015123 5.281619 10.386993 24 6 0 2.268614 5.359709 9.011275 25 6 0 1.327927 5.932799 8.170690 26 6 0 0.069553 9.646427 2.735328 27 6 0 1.185951 9.288719 1.978975 28 6 0 1.300798 9.718919 0.666415 29 6 0 0.337344 10.504867 0.054684 30 6 0 -0.781145 10.868675 0.796920 31 6 0 -0.894115 10.438534 2.108587 32 1 0 4.000737 11.864029 6.076388 33 1 0 0.809919 12.608169 3.509856 34 1 0 0.896688 7.978653 5.329822 35 1 0 -2.211441 8.977892 4.142845 36 1 0 -2.733970 7.070126 8.957613 37 1 0 -1.029361 6.766320 10.479660 38 1 0 0.623656 5.733432 11.974786 39 1 0 3.196936 4.969063 8.608393 40 1 0 1.518728 5.986898 7.104749 41 1 0 1.958571 8.674411 2.424213 42 1 0 0.461072 10.822337 -0.974529 43 1 0 -1.567676 11.481691 0.370867 44 1 0 -0.941760 11.084261 4.839889 45 1 0 -0.250782 10.109814 6.149149 46 1 0 -0.486059 6.498852 3.638390 47 1 0 -2.261375 6.517984 3.635955 48 1 0 -1.366077 7.427761 2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917004 0.000000 3 F 8.710089 5.418595 0.000000 4 O 4.634099 4.241136 4.792785 0.000000 5 N 5.441711 3.878010 5.595186 2.844825 0.000000 6 N 5.932561 5.178541 6.183400 3.081118 1.348558 7 N 7.627055 5.317500 5.639355 4.497259 2.190282 8 N 2.553689 5.261005 7.401288 2.756798 4.375933 9 N 9.342717 12.683192 13.134190 9.003075 10.162459 10 C 7.212741 5.836307 6.158338 4.061084 2.081102 11 C 6.590346 4.010530 5.247917 3.810309 1.344467 12 C 4.083898 3.009821 5.825652 2.419679 1.444906 13 C 4.031213 2.881972 4.878930 1.402647 2.495099 14 C 2.845560 3.002847 5.874923 2.437505 3.842946 15 C 3.712522 3.805992 5.594901 2.957662 5.049900 16 C 1.734544 4.225249 7.157400 2.930197 4.262861 17 C 1.713001 6.334365 9.519323 4.972457 5.920383 18 C 2.540604 6.347050 8.769555 4.067628 5.338468 19 C 8.183046 11.567435 12.235308 7.969155 9.163714 20 C 3.979620 7.630072 9.466302 4.743876 6.049292 21 C 4.695143 8.722182 10.823926 6.068081 7.047841 22 C 6.069150 9.946565 11.619027 6.954025 7.956444 23 C 6.759137 10.210594 11.197448 6.756147 7.997346 24 C 6.292587 9.301208 9.891617 5.598225 7.132983 25 C 4.977819 7.982347 8.955248 4.460290 6.109900 26 C 5.261053 2.372395 3.624049 2.357580 3.009882 27 C 6.418433 3.621597 2.346622 2.648301 3.654597 28 C 7.588265 4.075449 1.343147 4.033371 4.670410 29 C 7.835694 3.614952 2.350978 4.946039 5.142458 30 C 6.922925 2.342220 3.607779 4.796173 4.703925 31 C 5.602606 1.352604 4.066225 3.684738 3.674167 32 H 8.000494 6.911408 6.799199 4.784350 3.123217 33 H 6.770915 3.402649 5.061325 4.301728 2.134859 34 H 4.095729 4.775148 5.736867 0.977393 3.242180 35 H 2.843762 2.286311 6.225411 3.355365 4.110841 36 H 2.447637 7.245058 10.599163 6.036193 6.844088 37 H 4.418988 8.735088 11.356072 6.572400 7.302817 38 H 6.765738 10.809876 12.668636 7.976323 8.807544 39 H 7.118186 9.739648 9.728009 5.785075 7.457314 40 H 4.922088 7.360925 7.943733 3.609368 5.608131 41 H 6.555177 4.510721 2.588668 2.249634 3.771908 42 H 8.869387 4.502675 2.595733 5.990416 6.111407 43 H 7.364790 2.554701 4.507724 5.765582 5.433817 44 H 4.146278 2.310779 6.150720 3.359431 2.072050 45 H 3.494621 3.840855 6.765600 2.718808 2.043684 46 H 4.204253 4.648604 5.471176 2.622917 5.177452 47 H 3.462096 4.386235 6.569878 3.940319 5.954645 48 H 4.608883 3.467645 4.877597 3.358658 5.253399 6 7 8 9 10 6 N 0.000000 7 N 2.260725 0.000000 8 N 4.443755 6.432125 0.000000 9 N 9.177849 11.268241 7.627241 0.000000 10 C 1.320834 1.357194 5.737812 9.955381 0.000000 11 C 2.201402 1.321580 5.663891 11.337258 2.085684 12 C 2.431923 3.599884 3.369579 10.035223 3.470369 13 C 3.293312 4.409499 2.965170 10.001243 4.286445 14 C 4.606663 5.891343 2.475509 10.044095 5.724266 15 C 5.734253 6.925858 3.169081 10.357260 6.777160 16 C 4.712077 6.427648 1.304425 8.888074 5.983161 17 C 6.031015 8.037043 2.305437 7.755987 7.346730 18 C 5.243600 7.367132 1.377548 6.858367 6.549690 19 C 8.245448 10.393310 6.482126 1.162500 9.107787 20 C 5.632263 7.869113 2.461145 5.389699 6.856534 21 C 6.549695 8.800996 3.730702 4.829858 7.730501 22 C 7.272759 9.523527 4.875031 3.508366 8.346552 23 C 7.192201 9.404038 5.085669 2.591194 8.173177 24 C 6.365083 8.535501 4.248330 3.508818 7.347654 25 C 5.532519 7.729247 2.867770 4.830918 6.648174 26 C 4.016761 4.363155 4.421263 11.334530 4.646426 27 C 4.388664 4.473572 5.177136 11.499835 4.768888 28 C 5.472386 5.046933 6.526385 12.812883 5.613631 29 C 6.164079 5.500203 7.201683 13.904157 6.285843 30 C 5.905938 5.406413 6.683359 13.777530 6.192897 31 C 4.901069 4.857243 5.358595 12.559020 5.422565 32 H 2.100242 2.150325 6.358954 9.661400 1.081913 33 H 3.230183 2.148998 6.156225 12.280269 3.145784 34 H 3.255716 5.040973 1.904535 8.155327 4.397418 35 H 5.083010 6.122872 3.320554 10.940878 6.138146 36 H 6.901062 8.926675 3.349461 7.712916 8.201053 37 H 6.922079 9.126779 4.072062 5.633705 8.127061 38 H 8.106201 10.337701 5.833590 3.491102 9.148739 39 H 6.621058 8.679490 4.888202 3.492274 7.483226 40 H 5.116801 7.208189 2.520873 5.645222 6.209142 41 H 4.180581 4.546511 4.919689 10.691039 4.575845 42 H 7.111251 6.225435 8.275001 14.905525 7.110297 43 H 6.702894 6.075384 7.445077 14.691177 6.961551 44 H 3.259876 3.955163 4.079741 10.964747 4.116327 45 H 2.521520 4.186221 2.760632 9.208580 3.749924 46 H 5.635316 6.960762 2.985412 9.629153 6.663778 47 H 6.634472 7.915122 3.468626 10.540273 7.739107 48 H 6.076572 6.932348 4.175695 11.318305 6.976527 11 12 13 14 15 11 C 0.000000 12 C 2.521103 0.000000 13 C 3.380379 1.552334 0.000000 14 C 4.787464 2.541541 1.563871 0.000000 15 C 5.883558 3.914283 2.559955 1.532919 0.000000 16 C 5.445425 2.965576 2.518957 1.503253 2.479209 17 C 7.207147 4.782711 4.811489 3.912241 4.669196 18 C 6.670127 4.379780 4.263668 3.667413 4.342863 19 C 10.375932 8.958923 8.918262 8.913417 9.256383 20 C 7.387261 5.359608 5.275726 4.929672 5.473853 21 C 8.380401 6.405434 6.522591 6.142145 6.763098 22 C 9.260062 7.483851 7.588124 7.339697 7.878682 23 C 9.258145 7.670874 7.619601 7.537171 7.927590 24 C 8.369452 6.824722 6.587473 6.593314 6.867900 25 C 7.391685 5.626487 5.332369 5.231773 5.558158 26 C 3.299998 2.514539 1.523587 2.534764 2.994772 27 C 3.725351 3.582787 2.532742 3.619713 3.661235 28 C 4.386372 4.722951 3.806979 4.766705 4.653706 29 C 4.687464 5.082115 4.350931 5.121833 5.092830 30 C 4.350734 4.392971 3.848370 4.420310 4.633898 31 C 3.659674 3.108420 2.562010 3.123709 3.613418 32 H 3.130702 4.457198 5.211448 6.628630 7.627904 33 H 1.081161 2.855710 3.586418 4.860489 5.904851 34 H 4.399747 2.662403 1.921861 2.469287 3.061166 35 H 4.898401 2.735572 2.167467 1.093475 2.153836 36 H 8.125521 5.740507 5.870769 4.948528 5.668800 37 H 8.625965 6.561997 6.816688 6.309092 7.040206 38 H 10.099638 8.346840 8.550965 8.270925 8.856912 39 H 8.616798 7.279876 6.927650 7.069040 7.210619 40 H 6.838811 5.136503 4.613797 4.607239 4.787301 41 H 4.020807 3.824281 2.724741 3.859921 3.813219 42 H 5.519625 6.130130 5.434799 6.172637 6.056875 43 H 4.995474 5.073767 4.697688 5.095532 5.347042 44 H 2.718337 1.091187 2.188492 2.809739 4.220778 45 H 3.299445 1.091384 2.176331 2.732749 4.175979 46 H 6.069886 4.220412 2.783237 2.168476 1.092512 47 H 6.834534 4.706896 3.511134 2.170071 1.092905 48 H 5.863170 4.236810 2.827297 2.173529 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430673 0.000000 18 C 2.227517 1.371110 0.000000 19 C 7.735015 6.607047 5.695872 0.000000 20 C 3.594648 2.534315 1.468759 4.227199 0.000000 21 C 4.719434 3.025655 2.501336 3.715850 1.402424 22 C 5.975339 4.403110 3.772217 2.451078 2.423374 23 C 6.322698 5.203222 4.267186 1.428694 2.798506 24 C 5.541195 4.942240 3.762460 2.451106 2.423843 25 C 4.158132 3.762428 2.485271 3.716504 1.401838 26 C 3.860719 6.240578 5.748974 10.280308 6.755403 27 C 4.868146 7.229714 6.544272 10.511039 7.359234 28 C 6.122481 8.522539 7.896952 11.845203 8.738799 29 C 6.573676 8.983947 8.545369 12.896818 9.538314 30 C 5.869250 8.214852 7.958867 12.718919 9.087941 31 C 4.528002 6.853194 6.606903 11.479461 7.760305 32 H 6.769541 7.948971 7.063356 8.907652 7.160202 33 H 5.721094 7.615810 7.214212 11.288826 8.079672 34 H 2.422265 4.169646 3.154448 7.092792 3.767671 35 H 2.118899 4.261975 4.330403 9.796655 5.699580 36 H 3.489473 1.080638 2.215284 6.603785 2.939299 37 H 4.825908 2.737476 2.728303 4.581502 2.162680 38 H 6.862878 5.066009 4.646190 2.674068 3.406717 39 H 6.183393 5.881639 4.632054 2.674494 3.407323 40 H 3.779970 4.033670 2.685932 4.590964 2.151840 41 H 4.884850 7.125359 6.264162 9.745236 6.892269 42 H 7.638013 10.050832 9.621923 13.914192 10.608678 43 H 6.515191 8.777075 8.662184 13.614415 9.866040 44 H 3.376299 5.132752 5.001089 9.872143 6.121533 45 H 2.554506 3.921229 3.532265 8.118605 4.475734 46 H 2.763839 4.791489 4.182293 8.565372 5.077945 47 H 2.689287 4.480343 4.393031 9.430392 5.579093 48 H 3.434350 5.703660 5.399136 10.233656 6.521279 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410242 1.402060 0.000000 24 C 2.789650 2.427595 1.401055 0.000000 25 C 2.414997 2.789284 2.410036 1.385608 0.000000 26 C 8.029672 9.069755 9.021350 7.911974 6.702066 27 C 8.692679 9.599134 9.350889 8.127885 7.044124 28 C 10.075433 10.982007 10.709319 9.464464 8.405330 29 C 10.838702 11.844927 11.698456 10.508234 9.367743 30 C 10.322956 11.429228 11.445690 10.350139 9.120501 31 C 8.969675 10.099879 10.177890 9.134792 7.873259 32 H 7.943732 8.392732 8.114930 7.343023 6.834435 33 H 9.099060 10.063901 10.120566 9.215942 8.157957 34 H 5.100233 5.994695 5.839509 4.721668 3.527324 35 H 6.800815 8.069979 8.397360 7.540806 6.166299 36 H 2.928257 4.248903 5.272170 5.287179 4.290894 37 H 1.085015 2.132624 3.388482 3.874448 3.403366 38 H 2.146630 1.084615 2.159029 3.409979 3.873873 39 H 3.874398 3.410255 2.158191 1.084758 2.147922 40 H 3.396836 3.873490 3.393663 2.142554 1.084234 41 H 8.243326 9.035125 8.655639 7.380566 6.398136 42 H 11.915971 12.911136 12.735730 11.524921 10.406443 43 H 11.054728 12.213203 12.312599 11.262878 10.000597 44 H 7.088364 8.245449 8.554775 7.776726 6.540892 45 H 5.419385 6.517950 6.812130 6.091192 4.901673 46 H 6.433013 7.420055 7.299398 6.144409 4.914540 47 H 6.774083 7.930515 8.086627 7.124357 5.812860 48 H 7.825883 8.928167 8.927567 7.816008 6.534540 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408655 1.386029 0.000000 29 C 2.827452 2.429413 1.385703 0.000000 30 C 2.444383 2.786213 2.381902 1.390787 0.000000 31 C 1.396028 2.380241 2.723114 2.395706 1.385010 32 H 5.615572 5.598574 6.415526 7.178349 7.192351 33 H 3.149596 3.674744 4.083367 4.072520 3.594071 34 H 3.193277 3.609449 4.993916 5.875517 5.631568 35 H 2.762422 4.039953 4.997050 5.053812 4.100734 36 H 7.294786 8.305982 9.593718 10.024598 9.210832 37 H 8.335304 9.139570 10.509389 11.159065 10.518858 38 H 10.049186 10.624145 12.009241 12.842795 12.380988 39 H 8.133336 8.164109 9.446242 10.582454 10.566441 40 H 5.880824 6.106252 7.444972 8.456425 8.301197 41 H 2.147090 1.082845 2.147910 3.404940 3.868970 42 H 3.911406 3.405969 2.148341 1.084148 2.164089 43 H 3.411655 3.870090 3.379771 2.164083 1.084407 44 H 2.742134 3.991986 4.930630 4.986982 4.051898 45 H 3.459987 4.486507 5.711442 6.135508 5.431713 46 H 3.321363 3.651388 4.732264 5.437747 5.220765 47 H 4.003936 4.722987 5.635000 5.956012 5.401825 48 H 2.662818 3.187498 3.923650 4.231868 3.844201 31 32 33 34 35 31 C 0.000000 32 H 6.460268 0.000000 33 H 3.094285 4.161989 0.000000 34 H 4.431066 5.028780 4.975160 0.000000 35 H 2.829670 7.117551 4.765312 3.473882 0.000000 36 H 7.851141 8.754385 8.538568 5.212290 5.205248 37 H 9.142117 8.406981 9.278379 5.630297 6.814953 38 H 11.035556 9.153141 10.906500 7.019338 8.938881 39 H 9.428643 7.389026 9.489409 5.009771 8.078513 40 H 7.113404 6.462086 7.567489 2.739414 5.624330 41 H 3.368912 5.261414 4.239395 3.170842 4.520486 42 H 3.389608 7.958002 4.839484 6.929729 6.060678 43 H 2.135774 7.981627 4.095749 6.552526 4.572883 44 H 2.807000 5.154148 2.675755 3.642077 2.556316 45 H 4.104641 4.599781 3.785860 2.555353 3.025010 46 H 4.245928 7.406774 6.246586 2.638701 3.062198 47 H 4.424135 8.587779 6.821957 3.869897 2.512087 48 H 3.062222 7.870174 5.725862 3.736329 2.475268 36 37 38 39 40 36 H 0.000000 37 H 2.305345 0.000000 38 H 4.707837 2.456567 0.000000 39 H 6.301752 4.959169 4.305651 0.000000 40 H 4.763606 4.300033 4.958090 2.472512 0.000000 41 H 8.202377 8.801066 10.081904 7.314864 5.415127 42 H 11.087599 12.242186 13.914314 11.557603 9.474959 43 H 9.723907 11.167461 13.133748 11.531378 9.223003 44 H 6.023367 7.103471 9.054758 8.290119 6.096450 45 H 4.826324 5.526162 7.338624 6.660478 4.587240 46 H 5.802896 6.868019 8.444692 6.372256 4.036943 47 H 5.371057 6.958148 8.858612 7.544366 5.157883 48 H 6.700403 8.105631 9.917238 8.081469 5.697093 41 42 43 44 45 41 H 0.000000 42 H 4.290401 0.000000 43 H 4.952925 2.522034 0.000000 44 H 4.478257 5.986987 4.530108 0.000000 45 H 4.562539 7.194527 6.083157 1.772331 0.000000 46 H 3.490487 6.392856 6.056012 4.762063 4.404351 47 H 4.891466 6.869915 5.981672 4.903237 4.822848 48 H 3.550729 5.128711 4.541501 4.411772 4.736335 46 47 48 46 H 0.000000 47 H 1.775421 0.000000 48 H 1.775095 1.771137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303024 0.0724266 0.0656499 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09198 -24.81200 -24.80016 -19.22889 -14.49560 Alpha occ. eigenvalues -- -14.42651 -14.42643 -14.41026 -14.39592 -10.33286 Alpha occ. eigenvalues -- -10.32861 -10.32527 -10.32503 -10.30286 -10.29578 Alpha occ. eigenvalues -- -10.29096 -10.29044 -10.28654 -10.28464 -10.28226 Alpha occ. eigenvalues -- -10.27806 -10.27130 -10.27037 -10.26856 -10.26816 Alpha occ. eigenvalues -- -10.26126 -10.25977 -10.25876 -10.25763 -10.25452 Alpha occ. eigenvalues -- -10.23244 -8.06056 -5.99752 -5.99384 -5.99126 Alpha occ. eigenvalues -- -1.26850 -1.25985 -1.11847 -1.07071 -1.01857 Alpha occ. eigenvalues -- -0.94417 -0.93776 -0.91050 -0.90786 -0.87482 Alpha occ. eigenvalues -- -0.85547 -0.84343 -0.82882 -0.80446 -0.79412 Alpha occ. eigenvalues -- -0.78317 -0.76709 -0.75824 -0.69871 -0.68569 Alpha occ. eigenvalues -- -0.66911 -0.65571 -0.65098 -0.64937 -0.62799 Alpha occ. eigenvalues -- -0.61637 -0.61386 -0.58438 -0.58183 -0.56473 Alpha occ. eigenvalues -- -0.55837 -0.55564 -0.54267 -0.53543 -0.52004 Alpha occ. eigenvalues -- -0.50870 -0.49968 -0.49744 -0.48973 -0.48384 Alpha occ. eigenvalues -- -0.48003 -0.47727 -0.46588 -0.46136 -0.45910 Alpha occ. eigenvalues -- -0.45311 -0.45056 -0.44821 -0.44146 -0.44051 Alpha occ. eigenvalues -- -0.43271 -0.42462 -0.42139 -0.41512 -0.39989 Alpha occ. eigenvalues -- -0.39975 -0.39446 -0.39412 -0.38565 -0.38203 Alpha occ. eigenvalues -- -0.37760 -0.37344 -0.36989 -0.36128 -0.35619 Alpha occ. eigenvalues -- -0.35175 -0.34846 -0.31783 -0.31571 -0.30462 Alpha occ. eigenvalues -- -0.30230 -0.30041 -0.29682 -0.28645 -0.27969 Alpha occ. eigenvalues -- -0.27323 -0.25598 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0.53819 0.53923 0.54598 Alpha virt. eigenvalues -- 0.54693 0.55604 0.55803 0.56462 0.56936 Alpha virt. eigenvalues -- 0.57331 0.57895 0.58226 0.58837 0.59256 Alpha virt. eigenvalues -- 0.59357 0.59563 0.59944 0.60476 0.60549 Alpha virt. eigenvalues -- 0.60822 0.61612 0.61807 0.62607 0.63105 Alpha virt. eigenvalues -- 0.64213 0.64421 0.65683 0.66104 0.66291 Alpha virt. eigenvalues -- 0.66539 0.67023 0.67547 0.68424 0.69382 Alpha virt. eigenvalues -- 0.70699 0.71004 0.71528 0.72346 0.73219 Alpha virt. eigenvalues -- 0.73400 0.74553 0.74965 0.75919 0.77301 Alpha virt. eigenvalues -- 0.77644 0.78360 0.78924 0.79278 0.79516 Alpha virt. eigenvalues -- 0.80158 0.80412 0.80552 0.81164 0.82157 Alpha virt. eigenvalues -- 0.82710 0.82982 0.83201 0.83647 0.84711 Alpha virt. eigenvalues -- 0.84856 0.85023 0.85866 0.86355 0.87068 Alpha virt. eigenvalues -- 0.87561 0.87809 0.88422 0.89005 0.89304 Alpha virt. eigenvalues -- 0.89939 0.90124 0.90965 0.91457 0.92504 Alpha virt. eigenvalues -- 0.93277 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34 H -0.000000 0.000049 0.002399 0.000135 -0.000051 -0.000037 35 H 0.000003 0.000820 0.000163 0.004763 -0.003260 -0.003371 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000066 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000061 0.000003 -0.000011 42 H -0.004811 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.506800 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.516570 -0.019728 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019728 0.511263 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.542054 -0.026436 -0.025072 47 H -0.000000 -0.000001 -0.000003 -0.026436 0.542959 -0.025458 48 H -0.000001 -0.000006 -0.000003 -0.025072 -0.025458 0.539634 Mulliken charges: 1 1 S 0.352411 2 F -0.299655 3 F -0.304346 4 O -0.595364 5 N -0.291049 6 N -0.290469 7 N -0.525246 8 N -0.536832 9 N -0.533747 10 C 0.180985 11 C 0.274268 12 C -0.110323 13 C 0.235977 14 C -0.178099 15 C -0.379454 16 C 0.060113 17 C -0.399592 18 C 0.270204 19 C 0.281434 20 C 0.054779 21 C -0.154895 22 C -0.115164 23 C 0.029704 24 C -0.111312 25 C -0.145145 26 C -0.051397 27 C -0.186264 28 C 0.354757 29 C -0.188462 30 C -0.184411 31 C 0.334964 32 H 0.164749 33 H 0.189686 34 H 0.355836 35 H 0.174645 36 H 0.212517 37 H 0.166508 38 H 0.178234 39 H 0.177492 40 H 0.171415 41 H 0.177940 42 H 0.174706 43 H 0.177539 44 H 0.183731 45 H 0.184544 46 H 0.153967 47 H 0.153626 48 H 0.154489 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.352411 2 F -0.299655 3 F -0.304346 4 O -0.239528 5 N -0.291049 6 N -0.290469 7 N -0.525246 8 N -0.536832 9 N -0.533747 10 C 0.345735 11 C 0.463954 12 C 0.257953 13 C 0.235977 14 C -0.003454 15 C 0.082628 16 C 0.060113 17 C -0.187076 18 C 0.270204 19 C 0.281434 20 C 0.054779 21 C 0.011613 22 C 0.063070 23 C 0.029704 24 C 0.066180 25 C 0.026270 26 C -0.051397 27 C -0.008324 28 C 0.354757 29 C -0.013755 30 C -0.006872 31 C 0.334964 Electronic spatial extent (au): = 99907.2315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5088 Y= 0.7028 Z= -3.0262 Tot= 11.9208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1978 YY= -193.5437 ZZ= -227.9322 XY= -94.4091 XZ= -87.0132 YZ= -6.2561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3601 YY= 13.0142 ZZ= -21.3743 XY= -94.4091 XZ= -87.0132 YZ= -6.2561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.3068 YYY= -5048.5725 ZZZ= -3826.2155 XYY= -979.7176 XXY= -1652.3891 XXZ= -1194.1734 XZZ= -963.8686 YZZ= -1524.6422 YYZ= -1191.9905 XYZ= -548.0387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4027.3945 YYYY= -92665.8612 ZZZZ= -57714.1492 XXXY= -2145.3498 XXXZ= -2748.7818 YYYX= -11457.5757 YYYZ= -26967.5908 ZZZX= -11964.2464 ZZZY= -23455.4461 XXYY= -15878.7040 XXZZ= -10701.6656 YYZZ= -21340.9715 XXYZ= -8317.8122 YYXZ= -4883.2756 ZZXY= -5237.5965 N-N= 3.122950911394D+03 E-N=-1.044552221428D+04 KE= 1.781204898665D+03 OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jan 8 18:25:43 2024. Job cpu time: 1 days 17 hours 55 minutes 20.2 seconds. Elapsed time: 0 days 10 hours 30 minutes 19.3 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1